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

User:   hao@node062.cluster
Date:   Thu Feb 10 16:13:41 2022
Arch:   x86_64
Pid:    64711
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: 82.45 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   H  O               
                                   
          O      N  Mo             
           Mo   ON     O           
        O   O      Mo              
         Mo   O     O O            
       Mo O Mo   MoO               
            O  O    Oo  O          
        O Mo     O  O              
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        OMo O O    MoO             
          O      Mo                
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.529702    1.307556   24.563698    ( 0.0000,  0.0000,  0.0000)
  73 N      3.646247    1.409462   25.687696    ( 0.0000,  0.0000,  0.0000)
  74 O      3.668559    3.353766   25.947897    ( 0.0000,  0.0000,  0.0000)
  75 H      2.715111    3.394533   26.138609    ( 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  16:16:44  +0.95   +inf  -773.556395    3      1      
iter:   2  16:19:00  +0.14  -0.93  -729.894097    35     1      
iter:   3  16:21:16  +0.37  -0.99  -671.182208    35     1      
iter:   4  16:23:32  +0.41  -1.15  -911.000567    35     1      
iter:   5  16:25:48  -0.38  -0.86  -659.309766    37     1      
iter:   6  16:28:04  -0.58  -1.23  -641.007862    4      1      
iter:   7  16:30:21  -0.81  -1.40  -639.058334    37     1      
iter:   8  16:32:38  -1.37  -1.43  -639.246778    4      1      
iter:   9  16:34:55  -1.46  -1.44  -640.673506    35     1      
iter:  10  16:37:12  -1.32  -1.43  -640.463189    3      1      
iter:  11  16:39:29  -1.61  -1.57  -638.717832    3      1      
iter:  12  16:41:46  -1.77  -1.65  -637.903398    4      1      
iter:  13  16:44:01  -1.68  -1.73  -639.067251    3      1      
iter:  14  16:46:17  -1.87  -1.85  -638.502683    4      1      
iter:  15  16:48:33  -2.05  -2.01  -638.117463    3      1      
iter:  16  16:50:49  -2.18  -2.18  -637.954755    3      1      
iter:  17  16:53:05  -2.22  -2.29  -637.834454    3      1      
iter:  18  16:55:21  -2.54  -2.47  -637.829554    3      1      
iter:  19  16:57:37  -2.72  -2.49  -637.993616    3      1      
iter:  20  16:59:53  -3.01  -2.40  -637.819076    3      1      
iter:  21  17:02:09  -3.22  -2.55  -637.808707    3      1      
iter:  22  17:04:25  -3.39  -2.63  -637.811541    3      1      
iter:  23  17:06:41  -3.58  -2.63  -637.808797    3      1      
iter:  24  17:08:57  -3.73  -2.73  -637.811260    2      1      
iter:  25  17:11:13  -4.02  -2.83  -637.811893    3      1      
iter:  26  17:13:29  -3.93  -2.88  -637.818423    3      1      
iter:  27  17:15:45  -4.12  -3.03  -637.814285    3      1      
iter:  28  17:18:01  -4.22  -3.06  -637.830161    3      1      
iter:  29  17:20:18  -4.24  -3.08  -637.813901    3      1      
iter:  30  17:22:35  -4.81  -3.28  -637.818975    3      1      
iter:  31  17:24:52  -5.11  -3.59  -637.816849    3      1      
iter:  32  17:27:08  -5.36  -3.76  -637.817817    2      1      
iter:  33  17:29:25  -4.91  -3.84  -637.817415    2      1      
iter:  34  17:31:41  -5.43  -3.99  -637.816746    2      1      
iter:  35  17:33:57  -5.76  -4.10  -637.817042    2      1      
iter:  36  17:36:12  -6.08  -4.09  -637.816512    2      1      
iter:  37  17:38:28  -6.43  -4.15  -637.816866    2      1      
iter:  38  17:40:44  -6.53  -4.17  -637.816623    2      1      
iter:  39  17:43:00  -6.81  -4.24  -637.816586    2      1      
iter:  40  17:45:15  -6.86  -4.29  -637.816906    2      1      
iter:  41  17:47:30  -6.88  -4.49  -637.816739    2      1      
iter:  42  17:49:41  -7.15  -4.66  -637.816909    2      1      
iter:  43  17:51:51  -7.25  -4.72  -637.816793    2      1      
iter:  44  17:54:00  -7.47  -4.87  -637.816854    2      1      

Converged after 44 iterations.

Dipole moment: (-56.492755, -47.545169, -0.857707) |e|*Ang

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

Kinetic:       +214.284221
Potential:     -423.908227
External:        +0.000000
XC:            -440.509667
Entropy (-ST):   -1.312471
Local:          +12.973054
--------------------------
Free energy:   -638.473090
Extrapolated:  -637.816854

Fermi level: -5.68443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.59598    0.06495
  0   319     -5.59022    0.06233
  0   320     -5.55475    0.04771
  0   321     -5.46116    0.02152

  1   318     -5.82211    0.35488
  1   319     -5.78436    0.32486
  1   320     -5.75720    0.29969
  1   321     -5.72681    0.26862



Forces in eV/Ang:
  0 O    -0.00037    0.00489    0.79420
  1 Mo    0.00003   -0.00244   -3.10339
  2 Mo   -0.00005    0.00278    2.36399
  3 O     2.46668    0.00121   -0.42346
  4 O    -2.46651    0.00100   -0.42342
  5 O     0.00072    0.01073    2.38986
  6 O    -0.00036    0.00412   -3.05490
  7 Mo    0.00205   -0.17757    0.01182
  8 Mo   -0.00403    0.04165   -0.47957
  9 O     2.59554    0.02937   -0.18999
 10 O    -2.59806    0.02979   -0.19494
 11 O     0.00038   -0.00185    2.28812
 12 O     0.00031    0.01009    0.01784
 13 Mo    0.00917   -0.08336   -0.00604
 14 Mo   -0.01178    0.02879    0.02409
 15 O     0.01682    0.00267   -0.02370
 16 O    -0.00714    0.00524   -0.01604
 17 O    -0.00504   -0.00650   -0.43067
 18 O     0.00988   -0.01635   -0.03124
 19 Mo   -0.03118    0.04406    0.21122
 20 Mo    0.01750   -0.21676    0.46488
 21 O    -0.00321   -0.10401   -0.29277
 22 O     0.04417   -0.05817   -0.21823
 23 O     0.03577   -0.04669   -0.20574
 24 O     0.00037    0.00314    0.80021
 25 Mo   -0.00024   -0.03384   -3.12030
 26 Mo    0.00008   -0.00360    2.36100
 27 O     2.46982   -0.00056   -0.42660
 28 O    -2.46971   -0.00092   -0.42659
 29 O     0.00037    0.03069    2.36710
 30 O    -0.00017   -0.01451   -3.02299
 31 Mo    0.00115    0.23419    0.09407
 32 Mo   -0.00115   -0.02421   -0.39449
 33 O     2.62539   -0.01568   -0.24020
 34 O    -2.62688   -0.01524   -0.24358
 35 O    -0.00256    0.07125    2.22236
 36 O    -0.00013   -0.01278    0.07154
 37 Mo    0.02790    0.07894    0.19505
 38 Mo   -0.01126   -0.00089   -0.01694
 39 O    -0.01166   -0.02195   -0.00910
 40 O     0.00643   -0.03156   -0.00998
 41 O    -0.03188   -0.31064    0.72199
 42 O     0.00492   -0.02013   -0.00676
 43 Mo    0.00756   -0.05694    0.10258
 44 Mo    0.15843   -0.05412   -1.94921
 45 O    -0.17003    0.25773    0.14128
 46 O     0.07251    0.24639    0.26888
 47 O     0.03101   -0.01118   -0.08361
 48 O    -0.00012    0.00197    0.79815
 49 Mo   -0.00073   -0.00327   -3.11645
 50 Mo   -0.00027    0.00033    2.34944
 51 O     2.45979    0.00035   -0.42649
 52 O    -2.45950    0.00041   -0.42622
 53 O     0.00028    0.01997    2.37292
 54 O    -0.00032    0.01177   -3.01931
 55 Mo    0.00319   -0.02520    0.28841
 56 Mo   -0.00214   -0.06604   -0.23814
 57 O     2.61009    0.02434   -0.25385
 58 O    -2.61279    0.02448   -0.25865
 59 O    -0.00338   -0.03419    2.41794
 60 O     0.00136   -0.02246    0.08136
 61 Mo    0.00888    0.18698   -0.02580
 62 Mo   -0.00795   -0.04580   -0.00935
 63 O    -0.02375    0.01733    0.00896
 64 O     0.02872    0.02553    0.00005
 65 O    -0.00228   -0.03398    0.01339
 66 O     0.00389    0.00817   -0.00856
 67 Mo   -0.00691    0.20103    0.26452
 68 Mo    0.01952    0.17739    0.24906
 69 O    -0.08870   -0.31994    0.49211
 70 O     0.07064   -0.31486    0.42114
 71 O     0.00015   -0.08027   -0.22005
 72 N     0.02102   -0.32484    0.25837
 73 N    -0.08057   -0.08585   -0.14846
 74 O     0.10248    0.77718   -0.57515
 75 H    -0.22478    0.13064    0.22800

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.529641    1.307177   24.566818    ( 0.0000,  0.0000,  0.0000)
  73 N      3.646992    1.409590   25.685580    ( 0.0000,  0.0000,  0.0000)
  74 O      3.666900    3.354564   25.948963    ( 0.0000,  0.0000,  0.0000)
  75 H      2.715508    3.394830   26.138575    ( 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  17:59:35  -3.51   +inf  -637.875380    3      1      
iter:   2  18:01:51  -2.67  -2.61  -640.118881    4      1      
iter:   3  18:04:08  -2.80  -1.93  -638.043147    3      1      
iter:   4  18:06:23  -3.44  -2.37  -637.849580    3      1      
iter:   5  18:08:39  -3.97  -2.86  -637.827317    3      1      
iter:   6  18:10:54  -4.48  -3.40  -637.821526    3      1      
iter:   7  18:13:10  -4.42  -3.61  -637.816487    3      1      
iter:   8  18:15:25  -4.62  -3.96  -637.817419    3      1      
iter:   9  18:17:41  -4.43  -3.85  -637.813066    2      1      
iter:  10  18:19:58  -4.57  -3.34  -637.817197    3      1      
iter:  11  18:22:14  -4.83  -3.91  -637.816157    2      1      
iter:  12  18:24:31  -5.17  -4.13  -637.816182    2      1      
iter:  13  18:26:48  -5.45  -4.24  -637.815562    2      1      
iter:  14  18:29:05  -5.60  -4.33  -637.816078    2      1      
iter:  15  18:31:14  -5.53  -4.45  -637.815463    2      1      
iter:  16  18:33:24  -5.26  -4.28  -637.815877    2      1      
iter:  17  18:35:33  -5.76  -4.82  -637.815877    2      1      
iter:  18  18:37:43  -6.05  -4.88  -637.815919    2      1      
iter:  19  18:39:53  -6.39  -4.80  -637.815764    2      1      
iter:  20  18:42:02  -6.39  -4.80  -637.816085    2      1      
iter:  21  18:44:12  -6.62  -4.73  -637.815897    2      1      
iter:  22  18:46:21  -6.91  -5.19  -637.815877    2      1      
iter:  23  18:48:31  -7.16  -5.28  -637.815876    2      1      
iter:  24  18:50:41  -7.38  -5.32  -637.815838    2      1      
iter:  25  18:52:50  -7.67  -5.28  -637.815843    2      1      

Converged after 25 iterations.

Dipole moment: (-56.492622, -47.549874, -0.859351) |e|*Ang

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

Kinetic:       +214.983935
Potential:     -424.444685
External:        +0.000000
XC:            -440.678790
Entropy (-ST):   -1.313390
Local:          +12.980392
--------------------------
Free energy:   -638.472538
Extrapolated:  -637.815843

Fermi level: -5.68603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.59763    0.06497
  0   319     -5.59187    0.06235
  0   320     -5.55652    0.04777
  0   321     -5.46276    0.02152

  1   318     -5.82367    0.35485
  1   319     -5.78611    0.32498
  1   320     -5.75874    0.29963
  1   321     -5.72866    0.26888



Forces in eV/Ang:
  0 O    -0.00036    0.00488    0.79415
  1 Mo    0.00004   -0.00252   -3.10318
  2 Mo   -0.00005    0.00279    2.36483
  3 O     2.46715    0.00120   -0.42312
  4 O    -2.46698    0.00099   -0.42308
  5 O     0.00072    0.01071    2.39028
  6 O    -0.00036    0.00414   -3.05592
  7 Mo    0.00205   -0.17756    0.01148
  8 Mo   -0.00402    0.04162   -0.47976
  9 O     2.59622    0.02941   -0.18980
 10 O    -2.59874    0.02983   -0.19476
 11 O     0.00038   -0.00188    2.28846
 12 O     0.00034    0.01004    0.01795
 13 Mo    0.00908   -0.08318   -0.00556
 14 Mo   -0.01176    0.02889    0.02468
 15 O     0.01669    0.00287   -0.02313
 16 O    -0.00701    0.00549   -0.01547
 17 O    -0.00494   -0.00557   -0.41940
 18 O     0.00987   -0.01638   -0.03066
 19 Mo   -0.03089    0.04447    0.20843
 20 Mo    0.01651   -0.21524    0.44651
 21 O    -0.00519   -0.09998   -0.28809
 22 O     0.04568   -0.05470   -0.21419
 23 O     0.03554   -0.04685   -0.20534
 24 O     0.00038    0.00314    0.80007
 25 Mo   -0.00025   -0.03373   -3.12007
 26 Mo    0.00008   -0.00362    2.36191
 27 O     2.47029   -0.00055   -0.42626
 28 O    -2.47018   -0.00092   -0.42625
 29 O     0.00037    0.03066    2.36747
 30 O    -0.00017   -0.01450   -3.02399
 31 Mo    0.00115    0.23416    0.09369
 32 Mo   -0.00114   -0.02416   -0.39442
 33 O     2.62608   -0.01571   -0.24008
 34 O    -2.62757   -0.01526   -0.24345
 35 O    -0.00255    0.07127    2.22257
 36 O    -0.00013   -0.01255    0.07143
 37 Mo    0.02770    0.07947    0.19501
 38 Mo   -0.01126   -0.00075   -0.01553
 39 O    -0.01175   -0.02217   -0.00850
 40 O     0.00655   -0.03181   -0.00937
 41 O    -0.03185   -0.31115    0.72233
 42 O     0.00488   -0.02018   -0.00711
 43 Mo    0.00788   -0.05767    0.10015
 44 Mo    0.15764   -0.05505   -1.94923
 45 O    -0.16982    0.25405    0.14359
 46 O     0.07195    0.24319    0.26965
 47 O     0.03080   -0.01110   -0.08406
 48 O    -0.00012    0.00198    0.79802
 49 Mo   -0.00072   -0.00331   -3.11619
 50 Mo   -0.00027    0.00034    2.35034
 51 O     2.46027    0.00035   -0.42615
 52 O    -2.45998    0.00041   -0.42588
 53 O     0.00028    0.02001    2.37328
 54 O    -0.00032    0.01174   -3.02030
 55 Mo    0.00319   -0.02518    0.28805
 56 Mo   -0.00213   -0.06604   -0.23807
 57 O     2.61078    0.02432   -0.25374
 58 O    -2.61347    0.02446   -0.25853
 59 O    -0.00338   -0.03419    2.41822
 60 O     0.00134   -0.02262    0.08110
 61 Mo    0.00894    0.18667   -0.02451
 62 Mo   -0.00797   -0.04591   -0.00826
 63 O    -0.02387    0.01728    0.00939
 64 O     0.02884    0.02551    0.00048
 65 O    -0.00227   -0.03374    0.01498
 66 O     0.00388    0.00840   -0.00876
 67 Mo   -0.00684    0.20001    0.26276
 68 Mo    0.01930    0.17397    0.24399
 69 O    -0.08931   -0.31986    0.49075
 70 O     0.07119   -0.31467    0.41976
 71 O     0.00009   -0.07956   -0.21933
 72 N    -0.02966   -0.36825   -0.29116
 73 N    -0.03451   -0.07250    0.38885
 74 O     0.20895    0.80468   -0.60356
 75 H    -0.33248    0.13515    0.24943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.529079    1.306392   24.566290    ( 0.0000,  0.0000,  0.0000)
  73 N      3.648586    1.409950   25.687422    ( 0.0000,  0.0000,  0.0000)
  74 O      3.665319    3.355579   25.950619    ( 0.0000,  0.0000,  0.0000)
  75 H      2.715236    3.395238   26.138604    ( 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  18:58:25  -3.99   +inf  -637.843733    3      1      
iter:   2  19:00:42  -3.50  -3.03  -638.129850    3      1      
iter:   3  19:02:59  -3.89  -2.29  -637.820900    3      1      
iter:   4  19:05:15  -4.45  -3.35  -637.817799    3      1      
iter:   5  19:07:30  -4.88  -4.12  -637.818033    2      1      
iter:   6  19:09:47  -5.32  -4.01  -637.814920    3      1      
iter:   7  19:12:03  -4.90  -3.74  -637.814812    3      1      
iter:   8  19:14:20  -5.15  -3.98  -637.815990    3      1      
iter:   9  19:16:36  -5.26  -4.41  -637.816129    2      1      
iter:  10  19:18:52  -5.62  -4.59  -637.816195    2      1      
iter:  11  19:21:09  -5.94  -4.50  -637.816385    2      1      
iter:  12  19:23:25  -6.15  -4.72  -637.815593    2      1      
iter:  13  19:25:41  -6.19  -4.21  -637.816230    2      1      
iter:  14  19:27:51  -5.95  -4.90  -637.816119    2      1      
iter:  15  19:30:00  -6.42  -4.86  -637.816225    2      1      
iter:  16  19:32:10  -6.65  -5.13  -637.816193    2      1      
iter:  17  19:34:20  -6.94  -5.04  -637.816237    2      1      
iter:  18  19:36:29  -7.17  -5.22  -637.816288    2      1      
iter:  19  19:38:39  -6.99  -5.20  -637.816266    2      1      
iter:  20  19:40:48  -7.36  -5.38  -637.816277    2      1      
iter:  21  19:42:58  -7.72  -5.36  -637.816270    2      1      

Converged after 21 iterations.

Dipole moment: (-56.492409, -47.548442, -0.861389) |e|*Ang

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

Kinetic:       +214.624590
Potential:     -424.151327
External:        +0.000000
XC:            -440.612645
Entropy (-ST):   -1.313029
Local:          +12.979627
--------------------------
Free energy:   -638.472784
Extrapolated:  -637.816270

Fermi level: -5.68813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.59973    0.06497
  0   319     -5.59392    0.06233
  0   320     -5.55849    0.04773
  0   321     -5.46482    0.02151

  1   318     -5.82579    0.35486
  1   319     -5.78811    0.32490
  1   320     -5.76087    0.29966
  1   321     -5.73069    0.26882



Forces in eV/Ang:
  0 O    -0.00035    0.00488    0.79431
  1 Mo    0.00004   -0.00250   -3.10359
  2 Mo   -0.00005    0.00279    2.36438
  3 O     2.46692    0.00121   -0.42326
  4 O    -2.46674    0.00099   -0.42323
  5 O     0.00072    0.01072    2.39016
  6 O    -0.00036    0.00413   -3.05592
  7 Mo    0.00204   -0.17758    0.01139
  8 Mo   -0.00398    0.04161   -0.47961
  9 O     2.59615    0.02939   -0.18977
 10 O    -2.59867    0.02982   -0.19474
 11 O     0.00038   -0.00187    2.28849
 12 O     0.00038    0.01004    0.01792
 13 Mo    0.00893   -0.08332   -0.00596
 14 Mo   -0.01179    0.02882    0.02441
 15 O     0.01678    0.00280   -0.02340
 16 O    -0.00707    0.00550   -0.01569
 17 O    -0.00422   -0.00528   -0.42206
 18 O     0.00986   -0.01638   -0.03088
 19 Mo   -0.03084    0.04435    0.20982
 20 Mo    0.01411   -0.21683    0.45729
 21 O    -0.00442   -0.10132   -0.29057
 22 O     0.04494   -0.05596   -0.21622
 23 O     0.03592   -0.04659   -0.20678
 24 O     0.00039    0.00314    0.80024
 25 Mo   -0.00026   -0.03375   -3.12047
 26 Mo    0.00008   -0.00362    2.36143
 27 O     2.47005   -0.00056   -0.42640
 28 O    -2.46995   -0.00092   -0.42639
 29 O     0.00037    0.03065    2.36736
 30 O    -0.00017   -0.01449   -3.02396
 31 Mo    0.00117    0.23420    0.09362
 32 Mo   -0.00116   -0.02417   -0.39437
 33 O     2.62598   -0.01572   -0.24005
 34 O    -2.62750   -0.01522   -0.24343
 35 O    -0.00254    0.07127    2.22261
 36 O    -0.00013   -0.01271    0.07156
 37 Mo    0.02732    0.07965    0.19425
 38 Mo   -0.01126   -0.00067   -0.01596
 39 O    -0.01161   -0.02208   -0.00876
 40 O     0.00648   -0.03179   -0.00957
 41 O    -0.03186   -0.31126    0.72157
 42 O     0.00484   -0.02008   -0.00720
 43 Mo    0.00825   -0.05727    0.10166
 44 Mo    0.15671   -0.05413   -1.94977
 45 O    -0.16985    0.25480    0.14433
 46 O     0.07196    0.24451    0.26914
 47 O     0.03096   -0.01096   -0.08362
 48 O    -0.00014    0.00198    0.79819
 49 Mo   -0.00070   -0.00330   -3.11661
 50 Mo   -0.00028    0.00034    2.34986
 51 O     2.46003    0.00035   -0.42629
 52 O    -2.45974    0.00040   -0.42602
 53 O     0.00027    0.02001    2.37318
 54 O    -0.00033    0.01173   -3.02029
 55 Mo    0.00320   -0.02519    0.28797
 56 Mo   -0.00214   -0.06603   -0.23802
 57 O     2.61071    0.02432   -0.25372
 58 O    -2.61339    0.02446   -0.25849
 59 O    -0.00338   -0.03420    2.41822
 60 O     0.00133   -0.02248    0.08125
 61 Mo    0.00904    0.18667   -0.02499
 62 Mo   -0.00798   -0.04593   -0.00862
 63 O    -0.02376    0.01723    0.00928
 64 O     0.02873    0.02553    0.00037
 65 O    -0.00225   -0.03395    0.01388
 66 O     0.00387    0.00828   -0.00889
 67 Mo   -0.00655    0.20025    0.26459
 68 Mo    0.01940    0.17558    0.24666
 69 O    -0.08942   -0.32013    0.49173
 70 O     0.07108   -0.31496    0.42077
 71 O     0.00018   -0.08029   -0.22002
 72 N     0.00499   -0.32853    0.00147
 73 N    -0.07603   -0.08334    0.10082
 74 O     0.28725    0.78552   -0.62595
 75 H    -0.41257    0.13476    0.26455

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.528163    1.305568   24.565528    ( 0.0000,  0.0000,  0.0000)
  73 N      3.651495    1.410661   25.690540    ( 0.0000,  0.0000,  0.0000)
  74 O      3.664216    3.356538   25.953925    ( 0.0000,  0.0000,  0.0000)
  75 H      2.712756    3.395901   26.138840    ( 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  19:48:32  -3.63   +inf  -637.863044    3      1      
iter:   2  19:50:49  -3.27  -2.90  -638.303182    3      1      
iter:   3  19:53:07  -3.57  -2.20  -637.858911    3      1      
iter:   4  19:55:23  -4.18  -2.87  -637.825420    3      1      
iter:   5  19:57:39  -4.67  -3.40  -637.821377    3      1      
iter:   6  19:59:54  -4.88  -3.55  -637.814252    3      1      
iter:   7  20:02:10  -4.81  -3.60  -637.813339    3      1      
iter:   8  20:04:25  -4.85  -3.77  -637.814943    3      1      
iter:   9  20:06:41  -4.88  -4.07  -637.815282    3      1      
iter:  10  20:08:57  -5.25  -4.15  -637.814915    2      1      
iter:  11  20:11:13  -5.51  -4.33  -637.815698    2      1      
iter:  12  20:13:30  -5.80  -4.27  -637.814285    2      1      
iter:  13  20:15:47  -5.89  -4.03  -637.815257    2      1      
iter:  14  20:18:03  -6.26  -4.69  -637.815011    2      1      
iter:  15  20:20:14  -5.88  -4.56  -637.815137    1      1      
iter:  16  20:22:23  -6.06  -5.02  -637.815097    2      1      
iter:  17  20:24:33  -6.28  -5.06  -637.815088    2      1      
iter:  18  20:26:43  -6.51  -5.04  -637.815151    2      1      
iter:  19  20:28:53  -6.66  -5.29  -637.815185    2      1      
iter:  20  20:31:02  -6.85  -5.27  -637.815177    2      1      
iter:  21  20:33:12  -7.05  -5.27  -637.815169    2      1      
iter:  22  20:35:21  -7.16  -5.30  -637.815048    2      1      
iter:  23  20:37:31  -7.27  -4.97  -637.815129    2      1      
iter:  24  20:39:40  -7.14  -5.29  -637.815133    2      1      
iter:  25  20:41:50  -7.66  -5.21  -637.815120    2      1      

Converged after 25 iterations.

Dipole moment: (-56.492533, -47.545083, -0.864212) |e|*Ang

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

Kinetic:       +213.918594
Potential:     -423.587296
External:        +0.000000
XC:            -440.469061
Entropy (-ST):   -1.312799
Local:          +12.979042
--------------------------
Free energy:   -638.471520
Extrapolated:  -637.815120

Fermi level: -5.69053

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.60190    0.06486
  0   319     -5.59635    0.06234
  0   320     -5.56116    0.04783
  0   321     -5.46721    0.02151

  1   318     -5.82809    0.35480
  1   319     -5.79053    0.32492
  1   320     -5.76319    0.29959
  1   321     -5.73301    0.26873



Forces in eV/Ang:
  0 O    -0.00033    0.00489    0.79418
  1 Mo    0.00004   -0.00248   -3.10289
  2 Mo   -0.00006    0.00278    2.36530
  3 O     2.46762    0.00122   -0.42298
  4 O    -2.46743    0.00099   -0.42296
  5 O     0.00071    0.01072    2.39046
  6 O    -0.00036    0.00411   -3.05516
  7 Mo    0.00203   -0.17755    0.01196
  8 Mo   -0.00388    0.04160   -0.47904
  9 O     2.59596    0.02936   -0.18964
 10 O    -2.59850    0.02980   -0.19462
 11 O     0.00039   -0.00188    2.28808
 12 O     0.00043    0.01001    0.01784
 13 Mo    0.00864   -0.08369   -0.00623
 14 Mo   -0.01182    0.02874    0.02437
 15 O     0.01667    0.00267   -0.02375
 16 O    -0.00689    0.00550   -0.01599
 17 O    -0.00294   -0.00504   -0.42584
 18 O     0.00989   -0.01634   -0.03115
 19 Mo   -0.03080    0.04468    0.21132
 20 Mo    0.01041   -0.21935    0.47871
 21 O    -0.00391   -0.10309   -0.29382
 22 O     0.04429   -0.05789   -0.21934
 23 O     0.03601   -0.04664   -0.20883
 24 O     0.00039    0.00313    0.80016
 25 Mo   -0.00029   -0.03380   -3.11979
 26 Mo    0.00009   -0.00360    2.36231
 27 O     2.47074   -0.00055   -0.42613
 28 O    -2.47064   -0.00093   -0.42612
 29 O     0.00037    0.03067    2.36766
 30 O    -0.00019   -0.01454   -3.02317
 31 Mo    0.00120    0.23418    0.09421
 32 Mo   -0.00118   -0.02422   -0.39399
 33 O     2.62578   -0.01576   -0.23992
 34 O    -2.62735   -0.01517   -0.24328
 35 O    -0.00253    0.07125    2.22233
 36 O    -0.00015   -0.01289    0.07167
 37 Mo    0.02680    0.07981    0.19399
 38 Mo   -0.01125   -0.00062   -0.01598
 39 O    -0.01168   -0.02191   -0.00909
 40 O     0.00665   -0.03174   -0.00984
 41 O    -0.03201   -0.31157    0.72213
 42 O     0.00479   -0.02007   -0.00756
 43 Mo    0.00847   -0.05781    0.10240
 44 Mo    0.15610   -0.05234   -1.95537
 45 O    -0.17051    0.25600    0.14455
 46 O     0.07251    0.24674    0.26705
 47 O     0.03086   -0.01124   -0.08344
 48 O    -0.00017    0.00198    0.79809
 49 Mo   -0.00067   -0.00328   -3.11593
 50 Mo   -0.00028    0.00033    2.35074
 51 O     2.46072    0.00036   -0.42602
 52 O    -2.46044    0.00040   -0.42575
 53 O     0.00025    0.01999    2.37349
 54 O    -0.00034    0.01180   -3.01951
 55 Mo    0.00321   -0.02520    0.28853
 56 Mo   -0.00214   -0.06598   -0.23770
 57 O     2.61056    0.02434   -0.25358
 58 O    -2.61321    0.02448   -0.25833
 59 O    -0.00337   -0.03418    2.41791
 60 O     0.00131   -0.02232    0.08130
 61 Mo    0.00925    0.18669   -0.02518
 62 Mo   -0.00800   -0.04592   -0.00847
 63 O    -0.02409    0.01720    0.00892
 64 O     0.02905    0.02561   -0.00002
 65 O    -0.00225   -0.03425    0.01358
 66 O     0.00387    0.00814   -0.00927
 67 Mo   -0.00642    0.20136    0.26506
 68 Mo    0.01957    0.17831    0.24829
 69 O    -0.08974   -0.32032    0.49210
 70 O     0.07117   -0.31511    0.42111
 71 O     0.00018   -0.08094   -0.22107
 72 N     0.06437   -0.27205    0.46480
 73 N    -0.14361   -0.09956   -0.36450
 74 O     0.25530    0.75830   -0.62948
 75 H    -0.37866    0.12721    0.25694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.527212    1.304845   24.570009    ( 0.0000,  0.0000,  0.0000)
  73 N      3.656399    1.411851   25.690636    ( 0.0000,  0.0000,  0.0000)
  74 O      3.662262    3.357917   25.960451    ( 0.0000,  0.0000,  0.0000)
  75 H      2.707366    3.397123   26.139347    ( 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  20:47:25  -3.46   +inf  -637.818961    3      1      
iter:   2  20:49:42  -3.83  -3.14  -637.833886    3      1      
iter:   3  20:51:59  -4.29  -2.93  -637.813647    3      1      
iter:   4  20:54:16  -4.74  -3.88  -637.818054    3      1      
iter:   5  20:56:32  -5.06  -3.57  -637.814498    2      1      
iter:   6  20:58:48  -4.64  -3.99  -637.813708    3      1      
iter:   7  21:01:04  -5.30  -4.08  -637.813926    2      1      
iter:   8  21:03:20  -5.22  -4.28  -637.814098    2      1      
iter:   9  21:05:37  -5.45  -4.32  -637.814404    2      1      
iter:  10  21:07:54  -5.68  -4.27  -637.811970    2      1      
iter:  11  21:10:11  -5.67  -3.69  -637.813732    2      1      
iter:  12  21:12:27  -6.01  -4.49  -637.813197    2      1      
iter:  13  21:14:43  -6.00  -4.21  -637.813678    2      1      
iter:  14  21:16:59  -6.66  -4.75  -637.813794    2      1      
iter:  15  21:19:15  -7.14  -4.97  -637.813902    2      1      
iter:  16  21:21:30  -7.30  -5.20  -637.813781    2      1      
iter:  17  21:23:41  -7.25  -4.95  -637.813958    2      1      
iter:  18  21:25:51  -7.44  -4.91  -637.813936    2      1      

Converged after 18 iterations.

Dipole moment: (-56.492755, -47.548560, -0.868154) |e|*Ang

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

Kinetic:       +214.224542
Potential:     -423.842391
External:        +0.000000
XC:            -440.518899
Entropy (-ST):   -1.313500
Local:          +12.979561
--------------------------
Free energy:   -638.470686
Extrapolated:  -637.813936

Fermi level: -5.69470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.60633    0.06498
  0   319     -5.60049    0.06233
  0   320     -5.56503    0.04772
  0   321     -5.47135    0.02151

  1   318     -5.83237    0.35487
  1   319     -5.79464    0.32486
  1   320     -5.76751    0.29972
  1   321     -5.73735    0.26890



Forces in eV/Ang:
  0 O    -0.00030    0.00489    0.79465
  1 Mo    0.00003   -0.00258   -3.10416
  2 Mo   -0.00007    0.00279    2.36433
  3 O     2.46678    0.00122   -0.42315
  4 O    -2.46657    0.00097   -0.42314
  5 O     0.00071    0.01074    2.39032
  6 O    -0.00036    0.00415   -3.05594
  7 Mo    0.00201   -0.17764    0.01156
  8 Mo   -0.00377    0.04160   -0.47977
  9 O     2.59610    0.02940   -0.18975
 10 O    -2.59865    0.02986   -0.19475
 11 O     0.00039   -0.00189    2.28834
 12 O     0.00052    0.01023    0.01799
 13 Mo    0.00815   -0.08445   -0.00720
 14 Mo   -0.01183    0.02891    0.02395
 15 O     0.01686    0.00284   -0.02339
 16 O    -0.00701    0.00588   -0.01556
 17 O    -0.00141   -0.00416   -0.41042
 18 O     0.00990   -0.01641   -0.03118
 19 Mo   -0.03023    0.04495    0.21065
 20 Mo    0.00482   -0.21883    0.47579
 21 O    -0.00632   -0.09800   -0.28887
 22 O     0.04564   -0.05404   -0.21565
 23 O     0.03577   -0.04682   -0.20715
 24 O     0.00041    0.00314    0.80053
 25 Mo   -0.00032   -0.03369   -3.12104
 26 Mo    0.00009   -0.00362    2.36142
 27 O     2.46989   -0.00054   -0.42631
 28 O    -2.46979   -0.00092   -0.42630
 29 O     0.00037    0.03061    2.36746
 30 O    -0.00020   -0.01450   -3.02399
 31 Mo    0.00123    0.23425    0.09380
 32 Mo   -0.00120   -0.02418   -0.39441
 33 O     2.62590   -0.01586   -0.24008
 34 O    -2.62752   -0.01516   -0.24343
 35 O    -0.00251    0.07125    2.22250
 36 O    -0.00021   -0.01288    0.07159
 37 Mo    0.02606    0.08040    0.19258
 38 Mo   -0.01126   -0.00073   -0.01631
 39 O    -0.01147   -0.02217   -0.00873
 40 O     0.00657   -0.03219   -0.00940
 41 O    -0.03229   -0.31263    0.72275
 42 O     0.00467   -0.02006   -0.00739
 43 Mo    0.00923   -0.05839    0.10105
 44 Mo    0.15497   -0.05060   -1.96087
 45 O    -0.17024    0.25099    0.14928
 46 O     0.07134    0.24372    0.26730
 47 O     0.03047   -0.01138   -0.08352
 48 O    -0.00020    0.00197    0.79848
 49 Mo   -0.00063   -0.00329   -3.11717
 50 Mo   -0.00028    0.00034    2.34984
 51 O     2.45987    0.00037   -0.42620
 52 O    -2.45958    0.00039   -0.42593
 53 O     0.00023    0.02003    2.37330
 54 O    -0.00035    0.01173   -3.02030
 55 Mo    0.00322   -0.02517    0.28819
 56 Mo   -0.00213   -0.06597   -0.23824
 57 O     2.61072    0.02433   -0.25376
 58 O    -2.61333    0.02447   -0.25847
 59 O    -0.00337   -0.03420    2.41824
 60 O     0.00124   -0.02256    0.08143
 61 Mo    0.00962    0.18715   -0.02475
 62 Mo   -0.00803   -0.04594   -0.00930
 63 O    -0.02371    0.01712    0.00919
 64 O     0.02870    0.02570    0.00019
 65 O    -0.00224   -0.03390    0.01436
 66 O     0.00385    0.00819   -0.00855
 67 Mo   -0.00644    0.20147    0.26436
 68 Mo    0.01940    0.17577    0.24619
 69 O    -0.08964   -0.32034    0.49109
 70 O     0.07091   -0.31504    0.41994
 71 O     0.00005   -0.08031   -0.22067
 72 N     0.04415   -0.29463    0.07274
 73 N    -0.12870   -0.08189    0.01203
 74 O     0.15132    0.78077   -0.61618
 75 H    -0.27568    0.11712    0.23594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.526969    1.304526   24.571119    ( 0.0000,  0.0000,  0.0000)
  73 N      3.658901    1.412553   25.691838    ( 0.0000,  0.0000,  0.0000)
  74 O      3.660156    3.359031   25.964026    ( 0.0000,  0.0000,  0.0000)
  75 H      2.704903    3.397721   26.139561    ( 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  21:35:26  -4.16   +inf  -637.810480    3      1      
iter:   2  21:37:42  -4.30  -3.47  -637.880965    3      1      
iter:   3  21:39:59  -4.54  -2.77  -637.812648    3      1      
iter:   4  21:42:15  -5.21  -4.20  -637.812713    2      1      
iter:   5  21:44:31  -5.51  -4.49  -637.812267    2      1      
iter:   6  21:46:48  -5.64  -4.32  -637.812511    2      1      
iter:   7  21:49:05  -5.89  -4.59  -637.812743    2      1      
iter:   8  21:51:22  -6.24  -4.82  -637.812539    2      1      
iter:   9  21:53:38  -6.51  -4.77  -637.812854    2      1      
iter:  10  21:55:55  -6.78  -4.78  -637.812597    2      1      
iter:  11  21:58:12  -7.15  -4.85  -637.812701    2      1      
iter:  12  22:00:29  -7.39  -5.01  -637.812662    2      1      
iter:  13  22:02:45  -7.64  -5.24  -637.812649    2      1      

Converged after 13 iterations.

Dipole moment: (-56.492613, -47.548255, -0.871302) |e|*Ang

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

Kinetic:       +214.124238
Potential:     -423.763046
External:        +0.000000
XC:            -440.496542
Entropy (-ST):   -1.313861
Local:          +12.979631
--------------------------
Free energy:   -638.469580
Extrapolated:  -637.812649

Fermi level: -5.69756

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.60920    0.06499
  0   319     -5.60340    0.06235
  0   320     -5.56804    0.04777
  0   321     -5.47422    0.02151

  1   318     -5.83523    0.35487
  1   319     -5.79766    0.32500
  1   320     -5.77031    0.29967
  1   321     -5.74023    0.26893



Forces in eV/Ang:
  0 O    -0.00028    0.00489    0.79466
  1 Mo    0.00004   -0.00262   -3.10411
  2 Mo   -0.00007    0.00278    2.36469
  3 O     2.46704    0.00122   -0.42321
  4 O    -2.46682    0.00097   -0.42320
  5 O     0.00070    0.01072    2.39041
  6 O    -0.00036    0.00415   -3.05599
  7 Mo    0.00200   -0.17762    0.01119
  8 Mo   -0.00372    0.04162   -0.48002
  9 O     2.59633    0.02938   -0.18977
 10 O    -2.59888    0.02986   -0.19478
 11 O     0.00039   -0.00189    2.28866
 12 O     0.00055    0.01016    0.01835
 13 Mo    0.00799   -0.08467   -0.00681
 14 Mo   -0.01185    0.02891    0.02476
 15 O     0.01690    0.00285   -0.02324
 16 O    -0.00701    0.00597   -0.01538
 17 O    -0.00081   -0.00362   -0.40702
 18 O     0.00990   -0.01648   -0.03107
 19 Mo   -0.03011    0.04490    0.21108
 20 Mo    0.00251   -0.21934    0.48131
 21 O    -0.00724   -0.09775   -0.28889
 22 O     0.04654   -0.05374   -0.21506
 23 O     0.03607   -0.04655   -0.20804
 24 O     0.00042    0.00314    0.80052
 25 Mo   -0.00034   -0.03367   -3.12098
 26 Mo    0.00009   -0.00362    2.36178
 27 O     2.47015   -0.00053   -0.42637
 28 O    -2.47005   -0.00092   -0.42636
 29 O     0.00037    0.03062    2.36754
 30 O    -0.00020   -0.01452   -3.02404
 31 Mo    0.00124    0.23424    0.09344
 32 Mo   -0.00121   -0.02420   -0.39464
 33 O     2.62610   -0.01588   -0.24012
 34 O    -2.62776   -0.01513   -0.24346
 35 O    -0.00250    0.07125    2.22280
 36 O    -0.00022   -0.01285    0.07195
 37 Mo    0.02568    0.08076    0.19261
 38 Mo   -0.01125   -0.00066   -0.01528
 39 O    -0.01146   -0.02217   -0.00860
 40 O     0.00663   -0.03227   -0.00922
 41 O    -0.03234   -0.31300    0.72298
 42 O     0.00463   -0.02003   -0.00754
 43 Mo    0.00955   -0.05851    0.10147
 44 Mo    0.15397   -0.04933   -1.96432
 45 O    -0.17049    0.25067    0.15115
 46 O     0.07164    0.24398    0.26743
 47 O     0.03044   -0.01125   -0.08359
 48 O    -0.00022    0.00197    0.79847
 49 Mo   -0.00061   -0.00328   -3.11711
 50 Mo   -0.00029    0.00034    2.35020
 51 O     2.46013    0.00037   -0.42626
 52 O    -2.45984    0.00039   -0.42599
 53 O     0.00022    0.02004    2.37338
 54 O    -0.00036    0.01176   -3.02036
 55 Mo    0.00322   -0.02518    0.28782
 56 Mo   -0.00214   -0.06594   -0.23853
 57 O     2.61094    0.02432   -0.25380
 58 O    -2.61352    0.02447   -0.25848
 59 O    -0.00337   -0.03420    2.41855
 60 O     0.00122   -0.02250    0.08181
 61 Mo    0.00977    0.18713   -0.02408
 62 Mo   -0.00804   -0.04601   -0.00821
 63 O    -0.02384    0.01709    0.00927
 64 O     0.02880    0.02576    0.00026
 65 O    -0.00223   -0.03383    0.01487
 66 O     0.00387    0.00822   -0.00867
 67 Mo   -0.00618    0.20162    0.26514
 68 Mo    0.01946    0.17622    0.24625
 69 O    -0.09045   -0.32061    0.49190
 70 O     0.07149   -0.31524    0.42078
 71 O     0.00012   -0.08099   -0.22155
 72 N     0.05722   -0.27859    0.12467
 73 N    -0.13913   -0.08950   -0.05108
 74 O     0.17222    0.77214   -0.61926
 75 H    -0.29222    0.11280    0.23729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.526740    1.304029   24.575257    ( 0.0000,  0.0000,  0.0000)
  73 N      3.666115    1.414485   25.694182    ( 0.0000,  0.0000,  0.0000)
  74 O      3.653780    3.362208   25.974716    ( 0.0000,  0.0000,  0.0000)
  75 H      2.697307    3.399352   26.140212    ( 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  22:21:06  -3.24   +inf  -637.814177    3      1      
iter:   2  22:23:22  -3.88  -3.40  -637.839609    3      1      
iter:   3  22:25:40  -4.33  -2.71  -637.806435    3      1      
iter:   4  22:27:56  -4.56  -3.47  -637.809337    3      1      
iter:   5  22:30:12  -5.03  -3.94  -637.809152    2      1      
iter:   6  22:32:28  -5.25  -4.22  -637.809011    3      1      
iter:   7  22:34:44  -5.28  -4.29  -637.810655    3      1      
iter:   8  22:37:00  -5.47  -3.93  -637.809273    2      1      
iter:   9  22:39:16  -6.00  -4.54  -637.809165    2      1      
iter:  10  22:41:32  -6.29  -4.65  -637.808994    2      1      
iter:  11  22:43:48  -6.72  -4.86  -637.808871    2      1      
iter:  12  22:46:04  -6.83  -4.64  -637.809223    2      1      
iter:  13  22:48:21  -7.21  -4.64  -637.809078    2      1      
iter:  14  22:50:38  -7.27  -5.17  -637.808984    2      1      
iter:  15  22:52:56  -7.50  -5.05  -637.809119    2      1      

Converged after 15 iterations.

Dipole moment: (-56.492153, -47.549241, -0.879208) |e|*Ang

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

Kinetic:       +214.072299
Potential:     -423.718230
External:        +0.000000
XC:            -440.485852
Entropy (-ST):   -1.314475
Local:          +12.979902
--------------------------
Free energy:   -638.466356
Extrapolated:  -637.809119

Fermi level: -5.70520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.61681    0.06497
  0   319     -5.61102    0.06234
  0   320     -5.57553    0.04771
  0   321     -5.48184    0.02150

  1   318     -5.84282    0.35484
  1   319     -5.80508    0.32481
  1   320     -5.77806    0.29977
  1   321     -5.74799    0.26905



Forces in eV/Ang:
  0 O    -0.00025    0.00489    0.79508
  1 Mo    0.00004   -0.00273   -3.10397
  2 Mo   -0.00008    0.00278    2.36415
  3 O     2.46682    0.00123   -0.42326
  4 O    -2.46657    0.00095   -0.42328
  5 O     0.00070    0.01075    2.39051
  6 O    -0.00036    0.00418   -3.05593
  7 Mo    0.00196   -0.17764    0.01135
  8 Mo   -0.00359    0.04158   -0.48017
  9 O     2.59598    0.02938   -0.18966
 10 O    -2.59852    0.02991   -0.19470
 11 O     0.00039   -0.00192    2.28835
 12 O     0.00066    0.01039    0.01855
 13 Mo    0.00764   -0.08548   -0.00875
 14 Mo   -0.01192    0.02905    0.02403
 15 O     0.01694    0.00299   -0.02314
 16 O    -0.00696    0.00637   -0.01518
 17 O     0.00089   -0.00297   -0.39560
 18 O     0.00990   -0.01647   -0.03177
 19 Mo   -0.03005    0.04485    0.21130
 20 Mo   -0.00328   -0.21913    0.49330
 21 O    -0.00894   -0.09429   -0.28636
 22 O     0.04805   -0.05053   -0.21139
 23 O     0.03620   -0.04620   -0.20787
 24 O     0.00046    0.00313    0.80085
 25 Mo   -0.00040   -0.03357   -3.12083
 26 Mo    0.00009   -0.00363    2.36124
 27 O     2.46991   -0.00052   -0.42644
 28 O    -2.46982   -0.00092   -0.42642
 29 O     0.00038    0.03054    2.36759
 30 O    -0.00022   -0.01453   -3.02399
 31 Mo    0.00129    0.23425    0.09361
 32 Mo   -0.00120   -0.02419   -0.39466
 33 O     2.62574   -0.01600   -0.24006
 34 O    -2.62748   -0.01510   -0.24337
 35 O    -0.00247    0.07126    2.22227
 36 O    -0.00030   -0.01314    0.07209
 37 Mo    0.02478    0.08139    0.19004
 38 Mo   -0.01124   -0.00065   -0.01560
 39 O    -0.01132   -0.02240   -0.00852
 40 O     0.00666   -0.03269   -0.00903
 41 O    -0.03260   -0.31429    0.72281
 42 O     0.00457   -0.02009   -0.00781
 43 Mo    0.01040   -0.05856    0.10096
 44 Mo    0.15101   -0.04498   -1.97174
 45 O    -0.16907    0.24689    0.15663
 46 O     0.07027    0.24220    0.26781
 47 O     0.03033   -0.01149   -0.08284
 48 O    -0.00028    0.00198    0.79880
 49 Mo   -0.00055   -0.00328   -3.11693
 50 Mo   -0.00029    0.00035    2.34966
 51 O     2.45988    0.00038   -0.42633
 52 O    -2.45960    0.00038   -0.42606
 53 O     0.00019    0.02008    2.37345
 54 O    -0.00037    0.01174   -3.02028
 55 Mo    0.00323   -0.02515    0.28805
 56 Mo   -0.00216   -0.06586   -0.23872
 57 O     2.61060    0.02432   -0.25376
 58 O    -2.61315    0.02448   -0.25841
 59 O    -0.00338   -0.03422    2.41811
 60 O     0.00114   -0.02265    0.08203
 61 Mo    0.01022    0.18748   -0.02431
 62 Mo   -0.00808   -0.04605   -0.00911
 63 O    -0.02379    0.01698    0.00921
 64 O     0.02870    0.02590    0.00014
 65 O    -0.00216   -0.03365    0.01396
 66 O     0.00387    0.00821   -0.00849
 67 Mo   -0.00552    0.20226    0.26554
 68 Mo    0.01972    0.17514    0.24825
 69 O    -0.09073   -0.32090    0.49247
 70 O     0.07110   -0.31545    0.42131
 71 O     0.00014   -0.08114   -0.22186
 72 N     0.06878   -0.26847    0.03199
 73 N    -0.09468   -0.10942    0.01759
 74 O     0.19217    0.75209   -0.62347
 75 H    -0.32740    0.10119    0.23899

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.527561    1.304542   24.575889    ( 0.0000,  0.0000,  0.0000)
  73 N      3.668212    1.414642   25.694502    ( 0.0000,  0.0000,  0.0000)
  74 O      3.651598    3.362798   25.977485    ( 0.0000,  0.0000,  0.0000)
  75 H      2.694635    3.399470   26.140455    ( 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  23:09:00  -4.33   +inf  -637.805367    3      1      
iter:   2  23:11:18  -3.87  -3.21  -637.991100    3      1      
iter:   3  23:13:37  -4.12  -2.52  -637.806648    3      1      
iter:   4  23:15:55  -4.82  -3.39  -637.807539    3      1      
iter:   5  23:18:12  -5.60  -4.10  -637.808253    2      1      
iter:   6  23:20:28  -5.88  -4.57  -637.807878    2      1      
iter:   7  23:22:45  -6.19  -4.70  -637.807844    2      1      
iter:   8  23:25:01  -6.33  -4.89  -637.808031    2      1      
iter:   9  23:27:18  -6.50  -4.82  -637.807950    2      1      
iter:  10  23:29:34  -6.87  -5.05  -637.807949    2      1      
iter:  11  23:31:50  -7.16  -5.24  -637.807815    2      1      
iter:  12  23:34:06  -7.58  -4.98  -637.807918    2      1      

Converged after 12 iterations.

Dipole moment: (-56.491785, -47.549537, -0.881214) |e|*Ang

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

Kinetic:       +214.114306
Potential:     -423.755271
External:        +0.000000
XC:            -440.488059
Entropy (-ST):   -1.314827
Local:          +12.978519
--------------------------
Free energy:   -638.465332
Extrapolated:  -637.807918

Fermi level: -5.70722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.61894    0.06502
  0   319     -5.61306    0.06235
  0   320     -5.57760    0.04773
  0   321     -5.48385    0.02150

  1   318     -5.84491    0.35488
  1   319     -5.80724    0.32494
  1   320     -5.78007    0.29977
  1   321     -5.75001    0.26906



Forces in eV/Ang:
  0 O    -0.00025    0.00490    0.79512
  1 Mo    0.00006   -0.00276   -3.10465
  2 Mo   -0.00008    0.00279    2.36402
  3 O     2.46680    0.00123   -0.42329
  4 O    -2.46655    0.00094   -0.42331
  5 O     0.00071    0.01074    2.39025
  6 O    -0.00036    0.00418   -3.05646
  7 Mo    0.00195   -0.17765    0.01118
  8 Mo   -0.00361    0.04160   -0.48041
  9 O     2.59634    0.02935   -0.18984
 10 O    -2.59885    0.02991   -0.19488
 11 O     0.00039   -0.00190    2.28864
 12 O     0.00068    0.01045    0.01885
 13 Mo    0.00775   -0.08551   -0.00832
 14 Mo   -0.01191    0.02905    0.02426
 15 O     0.01706    0.00296   -0.02292
 16 O    -0.00709    0.00632   -0.01498
 17 O     0.00053   -0.00339   -0.39287
 18 O     0.00988   -0.01647   -0.03158
 19 Mo   -0.02996    0.04545    0.21213
 20 Mo   -0.00448   -0.21781    0.49365
 21 O    -0.00940   -0.09473   -0.28632
 22 O     0.04956   -0.04947   -0.20883
 23 O     0.03696   -0.04616   -0.20863
 24 O     0.00047    0.00313    0.80088
 25 Mo   -0.00042   -0.03355   -3.12152
 26 Mo    0.00010   -0.00364    2.36113
 27 O     2.46989   -0.00051   -0.42647
 28 O    -2.46979   -0.00092   -0.42645
 29 O     0.00038    0.03055    2.36733
 30 O    -0.00022   -0.01455   -3.02452
 31 Mo    0.00130    0.23426    0.09341
 32 Mo   -0.00118   -0.02418   -0.39492
 33 O     2.62607   -0.01600   -0.24025
 34 O    -2.62784   -0.01507   -0.24355
 35 O    -0.00245    0.07124    2.22276
 36 O    -0.00031   -0.01310    0.07231
 37 Mo    0.02466    0.08148    0.19044
 38 Mo   -0.01122   -0.00056   -0.01523
 39 O    -0.01119   -0.02231   -0.00834
 40 O     0.00656   -0.03262   -0.00879
 41 O    -0.03249   -0.31450    0.72344
 42 O     0.00446   -0.01991   -0.00775
 43 Mo    0.01050   -0.05942    0.10158
 44 Mo    0.15004   -0.04359   -1.97567
 45 O    -0.16888    0.24766    0.15764
 46 O     0.07116    0.24185    0.26870
 47 O     0.02988   -0.01167   -0.08349
 48 O    -0.00029    0.00197    0.79884
 49 Mo   -0.00055   -0.00327   -3.11761
 50 Mo   -0.00030    0.00035    2.34955
 51 O     2.45986    0.00038   -0.42636
 52 O    -2.45959    0.00038   -0.42609
 53 O     0.00019    0.02010    2.37319
 54 O    -0.00037    0.01176   -3.02082
 55 Mo    0.00324   -0.02515    0.28786
 56 Mo   -0.00218   -0.06588   -0.23902
 57 O     2.61092    0.02431   -0.25393
 58 O    -2.61348    0.02447   -0.25859
 59 O    -0.00338   -0.03419    2.41865
 60 O     0.00113   -0.02267    0.08235
 61 Mo    0.01024    0.18754   -0.02368
 62 Mo   -0.00809   -0.04616   -0.00867
 63 O    -0.02377    0.01693    0.00943
 64 O     0.02862    0.02592    0.00038
 65 O    -0.00216   -0.03348    0.01493
 66 O     0.00390    0.00807   -0.00843
 67 Mo   -0.00548    0.20247    0.26582
 68 Mo    0.01980    0.17491    0.24738
 69 O    -0.09114   -0.32121    0.49275
 70 O     0.07146   -0.31529    0.42114
 71 O     0.00012   -0.08125   -0.22246
 72 N     0.05248   -0.27157    0.01657
 73 N    -0.09277   -0.10796    0.02208
 74 O     0.19935    0.74783   -0.62163
 75 H    -0.32775    0.09829    0.23731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.531568    1.307226   24.577801    ( 0.0000,  0.0000,  0.0000)
  73 N      3.677926    1.415015   25.695799    ( 0.0000,  0.0000,  0.0000)
  74 O      3.641656    3.365062   25.989736    ( 0.0000,  0.0000,  0.0000)
  75 H      2.682006    3.399605   26.141597    ( 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  23:50:58  -3.07   +inf  -637.799344    3      1      
iter:   2  23:53:16  -3.91  -3.73  -637.819982    3      1      
iter:   3  23:55:33  -4.29  -3.13  -637.802120    3      1      
iter:   4  23:57:49  -4.64  -3.07  -637.802839    3      1      
iter:   5  00:00:05  -5.04  -4.04  -637.803233    3      1      
iter:   6  00:02:22  -5.20  -3.92  -637.801554    2      1      
iter:   7  00:04:38  -5.16  -4.12  -637.801600    3      1      
iter:   8  00:06:54  -5.66  -4.18  -637.802558    2      1      
iter:   9  00:09:10  -6.08  -4.55  -637.801710    2      1      
iter:  10  00:11:26  -6.27  -4.16  -637.803255    2      1      
iter:  11  00:13:42  -6.35  -4.19  -637.802296    2      1      
iter:  12  00:15:59  -6.83  -4.56  -637.802290    2      1      
iter:  13  00:18:15  -7.13  -4.65  -637.802447    2      1      
iter:  14  00:20:31  -7.03  -5.08  -637.802340    2      1      
iter:  15  00:22:48  -7.41  -5.00  -637.802565    2      1      

Converged after 15 iterations.

Dipole moment: (-56.490806, -47.549262, -0.889269) |e|*Ang

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

Kinetic:       +213.985363
Potential:     -423.653238
External:        +0.000000
XC:            -440.453040
Entropy (-ST):   -1.315461
Local:          +12.976080
--------------------------
Free energy:   -638.460296
Extrapolated:  -637.802565

Fermi level: -5.71521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.62701    0.06506
  0   319     -5.62104    0.06235
  0   320     -5.58529    0.04762
  0   321     -5.49183    0.02150

  1   318     -5.85298    0.35494
  1   319     -5.81504    0.32477
  1   320     -5.78828    0.29998
  1   321     -5.75795    0.26900



Forces in eV/Ang:
  0 O    -0.00024    0.00492    0.79565
  1 Mo    0.00010   -0.00286   -3.10515
  2 Mo   -0.00008    0.00279    2.36312
  3 O     2.46624    0.00127   -0.42348
  4 O    -2.46597    0.00095   -0.42351
  5 O     0.00073    0.01078    2.38982
  6 O    -0.00036    0.00421   -3.05698
  7 Mo    0.00190   -0.17769    0.01084
  8 Mo   -0.00361    0.04165   -0.48072
  9 O     2.59614    0.02928   -0.18970
 10 O    -2.59857    0.02994   -0.19474
 11 O     0.00039   -0.00192    2.28856
 12 O     0.00070    0.01066    0.01863
 13 Mo    0.00809   -0.08588   -0.00944
 14 Mo   -0.01191    0.02923    0.02375
 15 O     0.01716    0.00306   -0.02300
 16 O    -0.00715    0.00649   -0.01508
 17 O    -0.00007   -0.00522   -0.38610
 18 O     0.00994   -0.01652   -0.03182
 19 Mo   -0.03225    0.04499    0.21113
 20 Mo   -0.00223   -0.21087    0.49722
 21 O    -0.00810   -0.09451   -0.28744
 22 O     0.05094   -0.04735   -0.20377
 23 O     0.03534   -0.04535   -0.20702
 24 O     0.00054    0.00309    0.80134
 25 Mo   -0.00048   -0.03348   -3.12201
 26 Mo    0.00009   -0.00367    2.36024
 27 O     2.46929   -0.00052   -0.42668
 28 O    -2.46921   -0.00094   -0.42664
 29 O     0.00038    0.03048    2.36694
 30 O    -0.00022   -0.01451   -3.02504
 31 Mo    0.00135    0.23428    0.09310
 32 Mo   -0.00107   -0.02424   -0.39526
 33 O     2.62582   -0.01605   -0.24015
 34 O    -2.62768   -0.01502   -0.24343
 35 O    -0.00242    0.07126    2.22246
 36 O    -0.00032   -0.01349    0.07240
 37 Mo    0.02426    0.08154    0.18929
 38 Mo   -0.01108   -0.00068   -0.01594
 39 O    -0.01100   -0.02256   -0.00848
 40 O     0.00651   -0.03277   -0.00897
 41 O    -0.03260   -0.31564    0.72397
 42 O     0.00463   -0.01996   -0.00765
 43 Mo    0.00939   -0.05959    0.10020
 44 Mo    0.14580   -0.03602   -1.98947
 45 O    -0.16536    0.24693    0.16041
 46 O     0.07095    0.24184    0.26786
 47 O     0.02971   -0.01260   -0.08131
 48 O    -0.00036    0.00199    0.79929
 49 Mo   -0.00054   -0.00325   -3.11805
 50 Mo   -0.00030    0.00038    2.34867
 51 O     2.45931    0.00039   -0.42656
 52 O    -2.45903    0.00035   -0.42629
 53 O     0.00016    0.02011    2.37288
 54 O    -0.00037    0.01171   -3.02130
 55 Mo    0.00325   -0.02513    0.28759
 56 Mo   -0.00226   -0.06579   -0.23950
 57 O     2.61064    0.02429   -0.25379
 58 O    -2.61323    0.02450   -0.25848
 59 O    -0.00341   -0.03424    2.41837
 60 O     0.00096   -0.02294    0.08235
 61 Mo    0.01038    0.18795   -0.02395
 62 Mo   -0.00797   -0.04618   -0.00963
 63 O    -0.02366    0.01683    0.00932
 64 O     0.02828    0.02606    0.00024
 65 O    -0.00226   -0.03307    0.01423
 66 O     0.00415    0.00804   -0.00809
 67 Mo   -0.00421    0.20410    0.26524
 68 Mo    0.02084    0.17266    0.24805
 69 O    -0.09112   -0.32171    0.49373
 70 O     0.07037   -0.31565    0.42178
 71 O    -0.00024   -0.08154   -0.22201
 72 N     0.08311   -0.26979    0.01790
 73 N    -0.11538   -0.12217    0.00435
 74 O     0.16690    0.73216   -0.61826
 75 H    -0.29473    0.08379    0.22721

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.533964    1.308651   24.577425    ( 0.0000,  0.0000,  0.0000)
  73 N      3.679919    1.414337   25.695106    ( 0.0000,  0.0000,  0.0000)
  74 O      3.638594    3.364932   25.991954    ( 0.0000,  0.0000,  0.0000)
  75 H      2.678527    3.398814   26.141896    ( 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  00:38:38  -4.05   +inf  -637.818268    3      1      
iter:   2  00:40:57  -3.04  -2.78  -639.006614    3      1      
iter:   3  00:43:16  -3.31  -2.08  -637.801593    3      1      
iter:   4  00:45:35  -4.32  -3.14  -637.803969    3      1      
iter:   5  00:47:54  -4.66  -3.80  -637.801904    3      1      
iter:   6  00:50:13  -4.91  -4.13  -637.801068    2      1      
iter:   7  00:52:33  -5.37  -4.29  -637.801168    2      1      
iter:   8  00:54:53  -5.56  -4.37  -637.801180    2      1      
iter:   9  00:57:11  -5.61  -4.51  -637.799992    2      1      
iter:  10  00:59:30  -6.03  -4.08  -637.801167    2      1      
iter:  11  01:01:49  -6.31  -4.58  -637.801222    2      1      
iter:  12  01:04:07  -6.49  -4.55  -637.800945    2      1      
iter:  13  01:06:25  -6.69  -4.71  -637.800882    2      1      
iter:  14  01:08:44  -7.04  -4.94  -637.801028    2      1      
iter:  15  01:11:03  -7.22  -4.99  -637.800889    2      1      
iter:  16  01:13:21  -7.43  -5.14  -637.800928    2      1      

Converged after 16 iterations.

Dipole moment: (-56.490113, -47.549439, -0.890831) |e|*Ang

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

Kinetic:       +214.097632
Potential:     -423.745957
External:        +0.000000
XC:            -440.471146
Entropy (-ST):   -1.315969
Local:          +12.976529
--------------------------
Free energy:   -638.458913
Extrapolated:  -637.800928

Fermi level: -5.71640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.62806    0.06499
  0   319     -5.62231    0.06238
  0   320     -5.58683    0.04775
  0   321     -5.49307    0.02151

  1   318     -5.85410    0.35490
  1   319     -5.81640    0.32492
  1   320     -5.78939    0.29990
  1   321     -5.75913    0.26900



Forces in eV/Ang:
  0 O    -0.00026    0.00491    0.79559
  1 Mo    0.00012   -0.00290   -3.10503
  2 Mo   -0.00007    0.00277    2.36440
  3 O     2.46680    0.00125   -0.42317
  4 O    -2.46652    0.00092   -0.42320
  5 O     0.00073    0.01076    2.39014
  6 O    -0.00036    0.00420   -3.05634
  7 Mo    0.00188   -0.17771    0.01130
  8 Mo   -0.00367    0.04168   -0.48024
  9 O     2.59627    0.02925   -0.18967
 10 O    -2.59863    0.02995   -0.19472
 11 O     0.00038   -0.00193    2.28868
 12 O     0.00068    0.01063    0.01889
 13 Mo    0.00860   -0.08564   -0.00882
 14 Mo   -0.01197    0.02920    0.02372
 15 O     0.01692    0.00304   -0.02312
 16 O    -0.00698    0.00638   -0.01524
 17 O    -0.00121   -0.00660   -0.38722
 18 O     0.00992   -0.01651   -0.03185
 19 Mo   -0.03251    0.04526    0.21123
 20 Mo   -0.00085   -0.20856    0.49299
 21 O    -0.00801   -0.09640   -0.28838
 22 O     0.05281   -0.04608   -0.19940
 23 O     0.03711   -0.04546   -0.20744
 24 O     0.00056    0.00310    0.80127
 25 Mo   -0.00050   -0.03345   -3.12188
 26 Mo    0.00009   -0.00363    2.36150
 27 O     2.46986   -0.00050   -0.42637
 28 O    -2.46978   -0.00093   -0.42633
 29 O     0.00039    0.03049    2.36725
 30 O    -0.00021   -0.01458   -3.02436
 31 Mo    0.00135    0.23432    0.09358
 32 Mo   -0.00101   -0.02430   -0.39494
 33 O     2.62590   -0.01604   -0.24013
 34 O    -2.62776   -0.01502   -0.24340
 35 O    -0.00241    0.07121    2.22268
 36 O    -0.00032   -0.01346    0.07254
 37 Mo    0.02457    0.08128    0.19011
 38 Mo   -0.01109   -0.00063   -0.01579
 39 O    -0.01129   -0.02252   -0.00872
 40 O     0.00676   -0.03266   -0.00920
 41 O    -0.03235   -0.31571    0.72452
 42 O     0.00455   -0.01997   -0.00789
 43 Mo    0.00926   -0.06007    0.10031
 44 Mo    0.14456   -0.03411   -1.99202
 45 O    -0.16392    0.24897    0.15912
 46 O     0.07170    0.24115    0.26924
 47 O     0.02966   -0.01310   -0.08106
 48 O    -0.00038    0.00198    0.79923
 49 Mo   -0.00056   -0.00324   -3.11794
 50 Mo   -0.00031    0.00036    2.34992
 51 O     2.45985    0.00040   -0.42625
 52 O    -2.45956    0.00036   -0.42598
 53 O     0.00017    0.02011    2.37316
 54 O    -0.00036    0.01179   -3.02065
 55 Mo    0.00325   -0.02514    0.28803
 56 Mo   -0.00230   -0.06574   -0.23917
 57 O     2.61071    0.02428   -0.25376
 58 O    -2.61333    0.02451   -0.25848
 59 O    -0.00343   -0.03419    2.41859
 60 O     0.00096   -0.02306    0.08246
 61 Mo    0.01032    0.18793   -0.02331
 62 Mo   -0.00799   -0.04620   -0.00925
 63 O    -0.02412    0.01684    0.00899
 64 O     0.02861    0.02612   -0.00003
 65 O    -0.00218   -0.03287    0.01460
 66 O     0.00416    0.00809   -0.00858
 67 Mo   -0.00386    0.20410    0.26557
 68 Mo    0.02131    0.17259    0.24705
 69 O    -0.09175   -0.32185    0.49402
 70 O     0.07080   -0.31534    0.42186
 71 O    -0.00002   -0.08108   -0.22221
 72 N     0.07676   -0.27942   -0.01753
 73 N    -0.13030   -0.11622    0.06373
 74 O     0.16208    0.73186   -0.62079
 75 H    -0.29114    0.07905    0.22554

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.536363    1.309681   24.576477    ( 0.0000,  0.0000,  0.0000)
  73 N      3.680972    1.413507   25.694902    ( 0.0000,  0.0000,  0.0000)
  74 O      3.635921    3.364414   25.993212    ( 0.0000,  0.0000,  0.0000)
  75 H      2.675865    3.397647   26.142094    ( 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  01:22:49  -4.33   +inf  -637.798923    3      1      
iter:   2  01:25:08  -4.97  -4.04  -637.801627    3      1      
iter:   3  01:27:26  -5.29  -3.83  -637.797511    3      1      
iter:   4  01:29:44  -5.60  -3.56  -637.800546    2      1      
iter:   5  01:32:02  -5.92  -3.99  -637.800114    2      1      
iter:   6  01:34:20  -6.25  -4.57  -637.799814    2      1      
iter:   7  01:36:39  -6.20  -4.69  -637.800097    2      1      
iter:   8  01:38:57  -6.48  -4.66  -637.799805    2      1      
iter:   9  01:41:15  -6.88  -4.88  -637.800019    2      1      
iter:  10  01:43:34  -7.21  -4.92  -637.799972    2      1      
iter:  11  01:45:54  -7.51  -5.02  -637.799956    2      1      

Converged after 11 iterations.

Dipole moment: (-56.489473, -47.549067, -0.891267) |e|*Ang

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

Kinetic:       +214.097746
Potential:     -423.745921
External:        +0.000000
XC:            -440.468413
Entropy (-ST):   -1.315874
Local:          +12.974569
--------------------------
Free energy:   -638.457893
Extrapolated:  -637.799956

Fermi level: -5.71672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.62837    0.06499
  0   319     -5.62262    0.06237
  0   320     -5.58707    0.04772
  0   321     -5.49343    0.02152

  1   318     -5.85443    0.35490
  1   319     -5.81661    0.32481
  1   320     -5.78980    0.29998
  1   321     -5.75939    0.26892



Forces in eV/Ang:
  0 O    -0.00028    0.00491    0.79579
  1 Mo    0.00014   -0.00289   -3.10420
  2 Mo   -0.00007    0.00278    2.36502
  3 O     2.46687    0.00125   -0.42286
  4 O    -2.46659    0.00092   -0.42288
  5 O     0.00074    0.01078    2.39049
  6 O    -0.00035    0.00420   -3.05587
  7 Mo    0.00186   -0.17768    0.01155
  8 Mo   -0.00374    0.04166   -0.48020
  9 O     2.59604    0.02924   -0.18957
 10 O    -2.59836    0.02997   -0.19461
 11 O     0.00037   -0.00193    2.28857
 12 O     0.00066    0.01063    0.01863
 13 Mo    0.00910   -0.08541   -0.00895
 14 Mo   -0.01197    0.02923    0.02347
 15 O     0.01694    0.00309   -0.02319
 16 O    -0.00703    0.00630   -0.01537
 17 O    -0.00247   -0.00752   -0.38960
 18 O     0.00999   -0.01641   -0.03198
 19 Mo   -0.03264    0.04440    0.21028
 20 Mo    0.00158   -0.20623    0.48860
 21 O    -0.00653   -0.09842   -0.29217
 22 O     0.05330   -0.04518   -0.19803
 23 O     0.03828   -0.04565   -0.20726
 24 O     0.00058    0.00310    0.80149
 25 Mo   -0.00051   -0.03348   -3.12106
 26 Mo    0.00008   -0.00364    2.36212
 27 O     2.46992   -0.00050   -0.42606
 28 O    -2.46985   -0.00093   -0.42601
 29 O     0.00039    0.03048    2.36758
 30 O    -0.00021   -0.01453   -3.02390
 31 Mo    0.00134    0.23427    0.09379
 32 Mo   -0.00094   -0.02427   -0.39491
 33 O     2.62567   -0.01604   -0.24004
 34 O    -2.62754   -0.01504   -0.24330
 35 O    -0.00241    0.07125    2.22228
 36 O    -0.00031   -0.01346    0.07255
 37 Mo    0.02493    0.08101    0.19045
 38 Mo   -0.01108   -0.00057   -0.01593
 39 O    -0.01123   -0.02257   -0.00874
 40 O     0.00668   -0.03256   -0.00926
 41 O    -0.03217   -0.31573    0.72492
 42 O     0.00455   -0.01993   -0.00742
 43 Mo    0.00905   -0.05928    0.09830
 44 Mo    0.14379   -0.03283   -1.99668
 45 O    -0.16261    0.25106    0.15610
 46 O     0.07253    0.24063    0.26873
 47 O     0.02945   -0.01299   -0.08248
 48 O    -0.00038    0.00198    0.79943
 49 Mo   -0.00059   -0.00321   -3.11711
 50 Mo   -0.00031    0.00035    2.35053
 51 O     2.45991    0.00040   -0.42594
 52 O    -2.45962    0.00036   -0.42567
 53 O     0.00018    0.02010    2.37351
 54 O    -0.00035    0.01173   -3.02019
 55 Mo    0.00324   -0.02513    0.28820
 56 Mo   -0.00234   -0.06575   -0.23910
 57 O     2.61047    0.02428   -0.25361
 58 O    -2.61312    0.02452   -0.25838
 59 O    -0.00344   -0.03422    2.41821
 60 O     0.00094   -0.02319    0.08235
 61 Mo    0.01021    0.18788   -0.02368
 62 Mo   -0.00797   -0.04627   -0.00955
 63 O    -0.02396    0.01683    0.00906
 64 O     0.02835    0.02612    0.00007
 65 O    -0.00217   -0.03282    0.01425
 66 O     0.00421    0.00792   -0.00825
 67 Mo   -0.00351    0.20471    0.26340
 68 Mo    0.02162    0.17253    0.24666
 69 O    -0.09101   -0.32239    0.49343
 70 O     0.06989   -0.31550    0.42106
 71 O     0.00024   -0.08130   -0.22296
 72 N     0.08075   -0.28275    0.03955
 73 N    -0.14416   -0.12001    0.02065
 74 O     0.16454    0.73140   -0.62347
 75 H    -0.30356    0.07494    0.22665

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.549674    1.315256   24.572691    ( 0.0000,  0.0000,  0.0000)
  73 N      3.687193    1.409100   25.693650    ( 0.0000,  0.0000,  0.0000)
  74 O      3.620255    3.361760   26.001291    ( 0.0000,  0.0000,  0.0000)
  75 H      2.660106    3.391125   26.143218    ( 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  01:57:39  -2.83   +inf  -637.816092    3      1      
iter:   2  01:59:56  -2.81  -2.74  -638.973074    4      1      
iter:   3  02:02:14  -2.95  -2.08  -638.096298    3      1      
iter:   4  02:04:32  -3.55  -2.31  -637.817857    3      1      
iter:   5  02:06:50  -4.05  -2.89  -637.802700    3      1      
iter:   6  02:09:08  -4.56  -3.45  -637.797362    3      1      
iter:   7  02:11:23  -4.68  -3.69  -637.793796    3      1      
iter:   8  02:13:41  -5.12  -4.03  -637.794553    3      1      
iter:   9  02:15:59  -4.95  -3.96  -637.790631    2      1      
iter:  10  02:18:17  -5.21  -3.44  -637.794217    3      1      
iter:  11  02:20:35  -5.50  -4.06  -637.793117    2      1      
iter:  12  02:22:54  -6.09  -4.12  -637.793218    2      1      
iter:  13  02:25:13  -6.10  -4.38  -637.792712    2      1      
iter:  14  02:27:31  -6.18  -4.18  -637.793454    2      1      
iter:  15  02:29:49  -6.67  -4.67  -637.793120    2      1      
iter:  16  02:32:08  -6.84  -4.50  -637.793172    2      1      
iter:  17  02:34:26  -7.15  -4.65  -637.793327    2      1      
iter:  18  02:36:44  -7.34  -4.86  -637.793347    2      1      
iter:  19  02:38:57  -7.42  -4.74  -637.793271    2      1      

Converged after 19 iterations.

Dipole moment: (-56.486847, -47.548594, -0.895091) |e|*Ang

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

Kinetic:       +214.084668
Potential:     -423.728334
External:        +0.000000
XC:            -440.469909
Entropy (-ST):   -1.316692
Local:          +12.978651
--------------------------
Free energy:   -638.451617
Extrapolated:  -637.793271

Fermi level: -5.72011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.63159    0.06491
  0   319     -5.62613    0.06244
  0   320     -5.59088    0.04788
  0   321     -5.49691    0.02154

  1   318     -5.85782    0.35490
  1   319     -5.82020    0.32499
  1   320     -5.79317    0.29998
  1   321     -5.76256    0.26870



Forces in eV/Ang:
  0 O    -0.00036    0.00491    0.79564
  1 Mo    0.00025   -0.00292   -3.10411
  2 Mo   -0.00003    0.00277    2.36539
  3 O     2.46753    0.00128   -0.42272
  4 O    -2.46724    0.00092   -0.42273
  5 O     0.00079    0.01077    2.39071
  6 O    -0.00034    0.00421   -3.05538
  7 Mo    0.00178   -0.17766    0.01210
  8 Mo   -0.00416    0.04178   -0.47930
  9 O     2.59625    0.02910   -0.18922
 10 O    -2.59829    0.03003   -0.19419
 11 O     0.00032   -0.00194    2.28850
 12 O     0.00039    0.01070    0.01854
 13 Mo    0.01153   -0.08432   -0.00712
 14 Mo   -0.01196    0.02919    0.02410
 15 O     0.01677    0.00312   -0.02321
 16 O    -0.00712    0.00573   -0.01568
 17 O    -0.01042   -0.01279   -0.39907
 18 O     0.00994   -0.01650   -0.03267
 19 Mo   -0.03895    0.04380    0.21007
 20 Mo    0.02229   -0.19465    0.48013
 21 O    -0.00067   -0.10645   -0.30031
 22 O     0.05713   -0.04390   -0.18917
 23 O     0.03604   -0.04428   -0.20446
 24 O     0.00070    0.00307    0.80136
 25 Mo   -0.00055   -0.03351   -3.12099
 26 Mo    0.00005   -0.00362    2.36249
 27 O     2.47057   -0.00051   -0.42594
 28 O    -2.47050   -0.00094   -0.42586
 29 O     0.00038    0.03049    2.36788
 30 O    -0.00015   -0.01458   -3.02335
 31 Mo    0.00133    0.23428    0.09432
 32 Mo   -0.00056   -0.02439   -0.39444
 33 O     2.62575   -0.01592   -0.23968
 34 O    -2.62763   -0.01508   -0.24293
 35 O    -0.00243    0.07119    2.22227
 36 O    -0.00028   -0.01358    0.07276
 37 Mo    0.02672    0.07973    0.19321
 38 Mo   -0.01082   -0.00046   -0.01565
 39 O    -0.01153   -0.02270   -0.00890
 40 O     0.00679   -0.03190   -0.00976
 41 O    -0.03144   -0.31578    0.72599
 42 O     0.00510   -0.01971   -0.00756
 43 Mo    0.00342   -0.05955    0.09888
 44 Mo    0.13945   -0.02597   -2.00806
 45 O    -0.15618    0.25918    0.15359
 46 O     0.07739    0.24139    0.27201
 47 O     0.02782   -0.01440   -0.07902
 48 O    -0.00044    0.00199    0.79930
 49 Mo   -0.00071   -0.00316   -3.11701
 50 Mo   -0.00031    0.00033    2.35087
 51 O     2.46058    0.00041   -0.42579
 52 O    -2.46027    0.00034   -0.42554
 53 O     0.00022    0.02008    2.37383
 54 O    -0.00030    0.01179   -3.01967
 55 Mo    0.00323   -0.02516    0.28869
 56 Mo   -0.00255   -0.06569   -0.23849
 57 O     2.61046    0.02420   -0.25310
 58 O    -2.61330    0.02455   -0.25808
 59 O    -0.00352   -0.03415    2.41816
 60 O     0.00092   -0.02370    0.08234
 61 Mo    0.00941    0.18803   -0.02310
 62 Mo   -0.00769   -0.04638   -0.00878
 63 O    -0.02437    0.01694    0.00882
 64 O     0.02805    0.02625   -0.00005
 65 O    -0.00222   -0.03203    0.01431
 66 O     0.00477    0.00770   -0.00888
 67 Mo   -0.00182    0.20651    0.26412
 68 Mo    0.02419    0.17136    0.24582
 69 O    -0.09151   -0.32347    0.49655
 70 O     0.06882   -0.31548    0.42270
 71 O    -0.00055   -0.08225   -0.22199
 72 N    -0.03452   -0.27224    0.20283
 73 N    -0.17607   -0.11281   -0.08961
 74 O     0.18198    0.78792   -0.61272
 75 H    -0.35302    0.06465    0.23133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.553442    1.317478   24.572746    ( 0.0000,  0.0000,  0.0000)
  73 N      3.690800    1.407729   25.693518    ( 0.0000,  0.0000,  0.0000)
  74 O      3.612320    3.361389   26.006898    ( 0.0000,  0.0000,  0.0000)
  75 H      2.651682    3.387976   26.143697    ( 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  02:44:53  -3.48   +inf  -637.806520    3      1      
iter:   2  02:47:16  -3.58  -3.01  -637.953273    3      1      
iter:   3  02:49:39  -3.83  -2.42  -637.806872    3      1      
iter:   4  02:52:01  -4.23  -3.14  -637.787775    3      1      
iter:   5  02:54:21  -4.89  -3.32  -637.790577    3      1      
iter:   6  02:56:40  -5.40  -4.08  -637.790004    2      1      
iter:   7  02:58:59  -5.44  -4.27  -637.789158    2      1      
iter:   8  03:01:18  -5.68  -4.31  -637.789272    2      1      
iter:   9  03:03:37  -5.63  -4.27  -637.790192    2      1      
iter:  10  03:05:56  -6.15  -4.35  -637.789847    2      1      
iter:  11  03:08:16  -6.50  -4.65  -637.789619    2      1      
iter:  12  03:10:36  -6.65  -4.52  -637.789978    2      1      
iter:  13  03:12:56  -6.76  -4.57  -637.789837    2      1      
iter:  14  03:15:16  -6.58  -4.86  -637.789547    2      1      
iter:  15  03:17:36  -7.07  -4.72  -637.789761    2      1      
iter:  16  03:19:57  -7.42  -5.05  -637.789735    2      1      

Converged after 16 iterations.

Dipole moment: (-56.485238, -47.549129, -0.898979) |e|*Ang

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

Kinetic:       +214.202526
Potential:     -423.821516
External:        +0.000000
XC:            -440.484457
Entropy (-ST):   -1.316996
Local:          +12.972210
--------------------------
Free energy:   -638.448233
Extrapolated:  -637.789735

Fermi level: -5.72422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.63592    0.06501
  0   319     -5.63021    0.06242
  0   320     -5.59461    0.04774
  0   321     -5.50100    0.02153

  1   318     -5.86209    0.35502
  1   319     -5.82421    0.32491
  1   320     -5.79747    0.30016
  1   321     -5.76660    0.26861



Forces in eV/Ang:
  0 O    -0.00038    0.00492    0.79598
  1 Mo    0.00029   -0.00300   -3.10498
  2 Mo   -0.00003    0.00277    2.36365
  3 O     2.46680    0.00127   -0.42321
  4 O    -2.46651    0.00090   -0.42323
  5 O     0.00079    0.01080    2.39024
  6 O    -0.00033    0.00422   -3.05648
  7 Mo    0.00174   -0.17764    0.01157
  8 Mo   -0.00423    0.04179   -0.47993
  9 O     2.59624    0.02902   -0.18962
 10 O    -2.59821    0.03002   -0.19459
 11 O     0.00032   -0.00195    2.28858
 12 O     0.00037    0.01077    0.01876
 13 Mo    0.01232   -0.08418   -0.00711
 14 Mo   -0.01198    0.02934    0.02419
 15 O     0.01702    0.00324   -0.02291
 16 O    -0.00741    0.00575   -0.01550
 17 O    -0.01152   -0.01501   -0.39871
 18 O     0.01006   -0.01633   -0.03215
 19 Mo   -0.03948    0.04406    0.20978
 20 Mo    0.02741   -0.18789    0.48284
 21 O     0.00042   -0.10820   -0.30238
 22 O     0.05837   -0.04190   -0.18304
 23 O     0.03781   -0.04446   -0.20493
 24 O     0.00074    0.00306    0.80167
 25 Mo   -0.00059   -0.03347   -3.12186
 26 Mo    0.00005   -0.00362    2.36073
 27 O     2.46982   -0.00048   -0.42644
 28 O    -2.46977   -0.00093   -0.42635
 29 O     0.00039    0.03046    2.36743
 30 O    -0.00015   -0.01451   -3.02448
 31 Mo    0.00133    0.23423    0.09380
 32 Mo   -0.00045   -0.02435   -0.39507
 33 O     2.62575   -0.01589   -0.24012
 34 O    -2.62765   -0.01505   -0.24336
 35 O    -0.00241    0.07124    2.22245
 36 O    -0.00028   -0.01362    0.07310
 37 Mo    0.02697    0.07957    0.19360
 38 Mo   -0.01075   -0.00051   -0.01574
 39 O    -0.01120   -0.02279   -0.00865
 40 O     0.00646   -0.03185   -0.00956
 41 O    -0.03114   -0.31599    0.72684
 42 O     0.00513   -0.01996   -0.00763
 43 Mo    0.00362   -0.06027    0.09787
 44 Mo    0.13606   -0.02279   -2.01431
 45 O    -0.15372    0.26051    0.15202
 46 O     0.07770    0.24005    0.27310
 47 O     0.02787   -0.01541   -0.07869
 48 O    -0.00047    0.00199    0.79960
 49 Mo   -0.00074   -0.00313   -3.11784
 50 Mo   -0.00031    0.00035    2.34912
 51 O     2.45985    0.00042   -0.42628
 52 O    -2.45953    0.00034   -0.42602
 53 O     0.00022    0.02008    2.37340
 54 O    -0.00029    0.01171   -3.02078
 55 Mo    0.00324   -0.02514    0.28820
 56 Mo   -0.00261   -0.06570   -0.23921
 57 O     2.61035    0.02419   -0.25348
 58 O    -2.61323    0.02457   -0.25852
 59 O    -0.00355   -0.03420    2.41829
 60 O     0.00077   -0.02402    0.08251
 61 Mo    0.00933    0.18813   -0.02274
 62 Mo   -0.00767   -0.04647   -0.00893
 63 O    -0.02429    0.01676    0.00913
 64 O     0.02783    0.02617    0.00030
 65 O    -0.00221   -0.03207    0.01401
 66 O     0.00490    0.00776   -0.00887
 67 Mo   -0.00060    0.20765    0.26292
 68 Mo    0.02471    0.17013    0.24649
 69 O    -0.09216   -0.32383    0.49715
 70 O     0.06894   -0.31526    0.42292
 71 O    -0.00022   -0.08135   -0.22193
 72 N     0.00762   -0.25712    0.14993
 73 N    -0.13988   -0.11421   -0.04107
 74 O     0.25294    0.76073   -0.58957
 75 H    -0.37787    0.05405    0.23365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.563715    1.324039   24.573049    ( 0.0000,  0.0000,  0.0000)
  73 N      3.700852    1.403683   25.693643    ( 0.0000,  0.0000,  0.0000)
  74 O      3.592443    3.359413   26.022828    ( 0.0000,  0.0000,  0.0000)
  75 H      2.626318    3.377210   26.145101    ( 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  03:25:10  -2.63   +inf  -637.785350    3      1      
iter:   2  03:27:31  -2.98  -2.89  -638.364182    4      1      
iter:   3  03:29:53  -3.14  -2.24  -637.996103    3      1      
iter:   4  03:32:14  -3.68  -2.37  -637.790804    3      1      
iter:   5  03:34:33  -4.16  -3.05  -637.786878    3      1      
iter:   6  03:36:52  -4.62  -3.49  -637.782281    3      1      
iter:   7  03:39:11  -4.77  -3.72  -637.779334    2      1      
iter:   8  03:41:31  -4.80  -3.93  -637.780758    3      1      
iter:   9  03:43:50  -4.71  -4.00  -637.779279    3      1      
iter:  10  03:46:09  -5.26  -4.15  -637.780474    2      1      
iter:  11  03:48:28  -5.53  -3.95  -637.778164    2      1      
iter:  12  03:50:47  -5.78  -3.87  -637.780688    3      1      
iter:  13  03:53:07  -5.84  -4.00  -637.779259    3      1      
iter:  14  03:55:27  -6.22  -4.29  -637.779829    2      1      
iter:  15  03:57:46  -6.25  -4.51  -637.779041    2      1      
iter:  16  04:00:05  -6.40  -4.25  -637.779586    2      1      
iter:  17  04:02:27  -6.78  -4.64  -637.779690    2      1      
iter:  18  04:04:48  -7.08  -4.79  -637.779716    2      1      
iter:  19  04:07:08  -7.20  -4.82  -637.779746    2      1      
iter:  20  04:09:22  -7.09  -4.80  -637.779391    2      1      
iter:  21  04:11:36  -7.62  -4.72  -637.779629    2      1      

Converged after 21 iterations.

Dipole moment: (-56.481856, -47.551309, -0.907370) |e|*Ang

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

Kinetic:       +214.184741
Potential:     -423.816939
External:        +0.000000
XC:            -440.460697
Entropy (-ST):   -1.318474
Local:          +12.972502
--------------------------
Free energy:   -638.438866
Extrapolated:  -637.779629

Fermi level: -5.73237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.64417    0.06506
  0   319     -5.63844    0.06245
  0   320     -5.60273    0.04773
  0   321     -5.50926    0.02155

  1   318     -5.87038    0.35511
  1   319     -5.83238    0.32492
  1   320     -5.80587    0.30040
  1   321     -5.77456    0.26842



Forces in eV/Ang:
  0 O    -0.00043    0.00494    0.79629
  1 Mo    0.00039   -0.00317   -3.10544
  2 Mo   -0.00001    0.00276    2.36411
  3 O     2.46659    0.00129   -0.42311
  4 O    -2.46628    0.00088   -0.42313
  5 O     0.00082    0.01083    2.38987
  6 O    -0.00032    0.00426   -3.05709
  7 Mo    0.00164   -0.17762    0.01138
  8 Mo   -0.00448    0.04188   -0.48030
  9 O     2.59648    0.02890   -0.18976
 10 O    -2.59822    0.03009   -0.19471
 11 O     0.00028   -0.00197    2.28896
 12 O     0.00024    0.01106    0.01881
 13 Mo    0.01407   -0.08362   -0.00680
 14 Mo   -0.01195    0.02960    0.02376
 15 O     0.01710    0.00345   -0.02289
 16 O    -0.00761    0.00562   -0.01576
 17 O    -0.01640   -0.02086   -0.39339
 18 O     0.01034   -0.01611   -0.03189
 19 Mo   -0.04251    0.04320    0.20743
 20 Mo    0.04010   -0.17018    0.47473
 21 O     0.00334   -0.11215   -0.30806
 22 O     0.06169   -0.03788   -0.17310
 23 O     0.03816   -0.04309   -0.20140
 24 O     0.00086    0.00304    0.80192
 25 Mo   -0.00067   -0.03338   -3.12233
 26 Mo    0.00003   -0.00365    2.36119
 27 O     2.46958   -0.00047   -0.42636
 28 O    -2.46954   -0.00093   -0.42623
 29 O     0.00040    0.03042    2.36709
 30 O    -0.00012   -0.01447   -3.02508
 31 Mo    0.00135    0.23417    0.09357
 32 Mo   -0.00015   -0.02437   -0.39564
 33 O     2.62592   -0.01587   -0.24030
 34 O    -2.62787   -0.01506   -0.24352
 35 O    -0.00239    0.07125    2.22261
 36 O    -0.00027   -0.01387    0.07350
 37 Mo    0.02769    0.07880    0.19493
 38 Mo   -0.01060   -0.00049   -0.01605
 39 O    -0.01112   -0.02315   -0.00879
 40 O     0.00635   -0.03165   -0.00990
 41 O    -0.03048   -0.31685    0.72947
 42 O     0.00535   -0.01991   -0.00698
 43 Mo    0.00174   -0.06096    0.09471
 44 Mo    0.12878   -0.01325   -2.03956
 45 O    -0.14751    0.26480    0.15002
 46 O     0.07991    0.23867    0.27354
 47 O     0.02717   -0.01732   -0.07588
 48 O    -0.00054    0.00200    0.79986
 49 Mo   -0.00081   -0.00307   -3.11824
 50 Mo   -0.00032    0.00037    2.34958
 51 O     2.45963    0.00044   -0.42618
 52 O    -2.45929    0.00032   -0.42593
 53 O     0.00023    0.02009    2.37310
 54 O    -0.00026    0.01167   -3.02138
 55 Mo    0.00324   -0.02511    0.28791
 56 Mo   -0.00277   -0.06566   -0.23979
 57 O     2.61038    0.02413   -0.25353
 58 O    -2.61340    0.02460   -0.25872
 59 O    -0.00362   -0.03422    2.41852
 60 O     0.00059   -0.02475    0.08274
 61 Mo    0.00907    0.18863   -0.02232
 62 Mo   -0.00751   -0.04673   -0.00935
 63 O    -0.02438    0.01672    0.00894
 64 O     0.02737    0.02632    0.00021
 65 O    -0.00220   -0.03111    0.01506
 66 O     0.00530    0.00743   -0.00815
 67 Mo    0.00201    0.21094    0.26002
 68 Mo    0.02624    0.16665    0.24275
 69 O    -0.09232   -0.32543    0.49845
 70 O     0.06752   -0.31549    0.42293
 71 O    -0.00032   -0.08175   -0.22165
 72 N     0.01694   -0.26389    0.10244
 73 N    -0.11440   -0.07935    0.01928
 74 O     0.11760    0.71890   -0.56427
 75 H    -0.22567    0.03951    0.21114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.563337    1.324487   24.572299    ( 0.0000,  0.0000,  0.0000)
  73 N      3.696994    1.402662   25.692761    ( 0.0000,  0.0000,  0.0000)
  74 O      3.592872    3.357455   26.018552    ( 0.0000,  0.0000,  0.0000)
  75 H      2.628234    3.373060   26.144768    ( 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  04:16:53  -3.95   +inf  -637.777310    3      1      
iter:   2  04:19:15  -3.67  -3.14  -638.056446    3      1      
iter:   3  04:21:35  -3.83  -2.43  -637.780702    3      1      
iter:   4  04:23:54  -4.74  -3.10  -637.781047    2      1      
iter:   5  04:26:14  -5.38  -3.81  -637.781528    3      1      
iter:   6  04:28:32  -5.63  -4.13  -637.780609    2      1      
iter:   7  04:30:50  -5.77  -4.37  -637.780245    2      1      
iter:   8  04:33:09  -5.59  -4.49  -637.780536    2      1      
iter:   9  04:35:28  -5.96  -4.60  -637.780079    2      1      
iter:  10  04:37:47  -6.14  -4.48  -637.780506    2      1      
iter:  11  04:40:06  -6.42  -4.57  -637.780891    2      1      
iter:  12  04:42:24  -6.53  -4.41  -637.780363    2      1      
iter:  13  04:44:42  -7.04  -4.97  -637.780429    2      1      
iter:  14  04:47:01  -7.08  -5.02  -637.780389    2      1      
iter:  15  04:49:20  -7.43  -5.27  -637.780280    2      1      

Converged after 15 iterations.

Dipole moment: (-56.481884, -47.552039, -0.904314) |e|*Ang

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

Kinetic:       +214.358495
Potential:     -423.954117
External:        +0.000000
XC:            -440.503955
Entropy (-ST):   -1.318495
Local:          +12.978545
--------------------------
Free energy:   -638.439528
Extrapolated:  -637.780280

Fermi level: -5.72918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.64079    0.06497
  0   319     -5.63532    0.06248
  0   320     -5.59990    0.04786
  0   321     -5.50609    0.02156

  1   318     -5.86709    0.35504
  1   319     -5.82932    0.32504
  1   320     -5.80253    0.30026
  1   321     -5.77139    0.26844



Forces in eV/Ang:
  0 O    -0.00044    0.00494    0.79569
  1 Mo    0.00038   -0.00312   -3.10498
  2 Mo   -0.00001    0.00276    2.36462
  3 O     2.46743    0.00130   -0.42285
  4 O    -2.46713    0.00090   -0.42286
  5 O     0.00082    0.01081    2.39043
  6 O    -0.00032    0.00423   -3.05601
  7 Mo    0.00166   -0.17765    0.01198
  8 Mo   -0.00453    0.04188   -0.47950
  9 O     2.59642    0.02891   -0.18931
 10 O    -2.59816    0.03008   -0.19424
 11 O     0.00029   -0.00197    2.28892
 12 O     0.00022    0.01097    0.01887
 13 Mo    0.01418   -0.08358   -0.00611
 14 Mo   -0.01194    0.02952    0.02444
 15 O     0.01686    0.00338   -0.02273
 16 O    -0.00740    0.00548   -0.01560
 17 O    -0.01697   -0.02133   -0.39589
 18 O     0.01025   -0.01619   -0.03187
 19 Mo   -0.04260    0.04347    0.20638
 20 Mo    0.04246   -0.17084    0.47161
 21 O     0.00299   -0.11284   -0.30680
 22 O     0.06197   -0.03846   -0.17250
 23 O     0.03834   -0.04341   -0.20178
 24 O     0.00084    0.00303    0.80134
 25 Mo   -0.00064   -0.03341   -3.12186
 26 Mo    0.00003   -0.00363    2.36169
 27 O     2.47043   -0.00048   -0.42609
 28 O    -2.47038   -0.00094   -0.42597
 29 O     0.00040    0.03044    2.36768
 30 O    -0.00011   -0.01455   -3.02399
 31 Mo    0.00133    0.23423    0.09419
 32 Mo   -0.00015   -0.02444   -0.39497
 33 O     2.62587   -0.01584   -0.23982
 34 O    -2.62779   -0.01509   -0.24304
 35 O    -0.00239    0.07123    2.22266
 36 O    -0.00023   -0.01380    0.07340
 37 Mo    0.02796    0.07856    0.19597
 38 Mo   -0.01059   -0.00055   -0.01542
 39 O    -0.01145   -0.02304   -0.00869
 40 O     0.00661   -0.03149   -0.00979
 41 O    -0.03021   -0.31637    0.72960
 42 O     0.00532   -0.02015   -0.00733
 43 Mo    0.00178   -0.06140    0.09402
 44 Mo    0.12849   -0.01378   -2.03614
 45 O    -0.14766    0.26578    0.14856
 46 O     0.08003    0.23881    0.27384
 47 O     0.02754   -0.01741   -0.07548
 48 O    -0.00051    0.00200    0.79927
 49 Mo   -0.00083   -0.00307   -3.11780
 50 Mo   -0.00032    0.00036    2.35008
 51 O     2.46048    0.00043   -0.42591
 52 O    -2.46014    0.00032   -0.42567
 53 O     0.00025    0.02007    2.37366
 54 O    -0.00026    0.01176   -3.02030
 55 Mo    0.00324   -0.02513    0.28853
 56 Mo   -0.00276   -0.06562   -0.23903
 57 O     2.61034    0.02414   -0.25306
 58 O    -2.61338    0.02460   -0.25826
 59 O    -0.00362   -0.03418    2.41851
 60 O     0.00064   -0.02469    0.08260
 61 Mo    0.00882    0.18858   -0.02183
 62 Mo   -0.00751   -0.04659   -0.00838
 63 O    -0.02477    0.01678    0.00895
 64 O     0.02779    0.02627    0.00026
 65 O    -0.00220   -0.03106    0.01493
 66 O     0.00523    0.00776   -0.00889
 67 Mo    0.00231    0.21050    0.26014
 68 Mo    0.02600    0.16658    0.24254
 69 O    -0.09270   -0.32500    0.49906
 70 O     0.06808   -0.31498    0.42363
 71 O    -0.00027   -0.08128   -0.22126
 72 N     0.00939   -0.28615    0.01642
 73 N    -0.08410   -0.08333    0.09647
 74 O     0.17763    0.74365   -0.57170
 75 H    -0.26513    0.05008    0.21742

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.565229    1.326538   24.573102    ( 0.0000,  0.0000,  0.0000)
  73 N      3.698934    1.401381   25.693353    ( 0.0000,  0.0000,  0.0000)
  74 O      3.584500    3.355736   26.022358    ( 0.0000,  0.0000,  0.0000)
  75 H      2.620093    3.364165   26.145066    ( 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  04:58:19  -3.47   +inf  -637.787870    3      1      
iter:   2  05:00:37  -3.69  -3.08  -637.881277    3      1      
iter:   3  05:02:55  -3.96  -2.50  -637.793334    3      1      
iter:   4  05:05:15  -4.39  -3.16  -637.774742    3      1      
iter:   5  05:07:33  -5.00  -3.35  -637.777559    3      1      
iter:   6  05:09:53  -5.53  -4.03  -637.776708    2      1      
iter:   7  05:12:11  -5.58  -4.27  -637.775638    2      1      
iter:   8  05:14:29  -5.55  -4.17  -637.775541    2      1      
iter:   9  05:16:47  -5.63  -4.06  -637.776917    2      1      
iter:  10  05:19:06  -6.06  -4.34  -637.776559    2      1      
iter:  11  05:21:26  -6.55  -4.60  -637.776137    2      1      
iter:  12  05:23:46  -6.64  -4.46  -637.776743    2      1      
iter:  13  05:26:06  -6.71  -4.44  -637.776533    2      1      
iter:  14  05:28:25  -7.03  -4.93  -637.776264    2      1      
iter:  15  05:30:44  -7.38  -4.68  -637.776311    2      1      
iter:  16  05:32:59  -7.61  -4.84  -637.776394    2      1      

Converged after 16 iterations.

Dipole moment: (-56.480206, -47.553031, -0.905628) |e|*Ang

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

Kinetic:       +214.467793
Potential:     -424.033347
External:        +0.000000
XC:            -440.527505
Entropy (-ST):   -1.318816
Local:          +12.976073
--------------------------
Free energy:   -638.435802
Extrapolated:  -637.776394

Fermi level: -5.73050

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.64223    0.06502
  0   319     -5.63665    0.06249
  0   320     -5.60106    0.04780
  0   321     -5.50742    0.02156

  1   318     -5.86851    0.35511
  1   319     -5.83060    0.32500
  1   320     -5.80397    0.30037
  1   321     -5.77263    0.26835



Forces in eV/Ang:
  0 O    -0.00045    0.00494    0.79609
  1 Mo    0.00041   -0.00318   -3.10519
  2 Mo   -0.00001    0.00275    2.36424
  3 O     2.46709    0.00129   -0.42309
  4 O    -2.46678    0.00088   -0.42311
  5 O     0.00082    0.01082    2.39024
  6 O    -0.00032    0.00424   -3.05660
  7 Mo    0.00163   -0.17766    0.01156
  8 Mo   -0.00459    0.04193   -0.47993
  9 O     2.59640    0.02887   -0.18959
 10 O    -2.59809    0.03008   -0.19450
 11 O     0.00028   -0.00197    2.28873
 12 O     0.00020    0.01104    0.01888
 13 Mo    0.01462   -0.08377   -0.00627
 14 Mo   -0.01198    0.02958    0.02466
 15 O     0.01705    0.00348   -0.02262
 16 O    -0.00758    0.00552   -0.01552
 17 O    -0.01783   -0.02299   -0.39361
 18 O     0.01021   -0.01620   -0.03184
 19 Mo   -0.04323    0.04328    0.20514
 20 Mo    0.04367   -0.16593    0.47715
 21 O     0.00325   -0.11289   -0.30693
 22 O     0.06302   -0.03684   -0.16949
 23 O     0.03852   -0.04295   -0.20128
 24 O     0.00088    0.00303    0.80172
 25 Mo   -0.00067   -0.03339   -3.12209
 26 Mo    0.00002   -0.00363    2.36131
 27 O     2.47008   -0.00047   -0.42634
 28 O    -2.47003   -0.00093   -0.42622
 29 O     0.00040    0.03041    2.36750
 30 O    -0.00011   -0.01450   -3.02458
 31 Mo    0.00134    0.23422    0.09378
 32 Mo   -0.00007   -0.02445   -0.39540
 33 O     2.62585   -0.01582   -0.24012
 34 O    -2.62779   -0.01507   -0.24334
 35 O    -0.00238    0.07125    2.22251
 36 O    -0.00026   -0.01392    0.07359
 37 Mo    0.02792    0.07857    0.19622
 38 Mo   -0.01056   -0.00051   -0.01538
 39 O    -0.01124   -0.02317   -0.00867
 40 O     0.00643   -0.03153   -0.00977
 41 O    -0.02980   -0.31634    0.72997
 42 O     0.00531   -0.02024   -0.00722
 43 Mo    0.00155   -0.06152    0.09255
 44 Mo    0.12513   -0.01208   -2.04239
 45 O    -0.14633    0.26661    0.14996
 46 O     0.08075    0.23828    0.27415
 47 O     0.02611   -0.01838   -0.07558
 48 O    -0.00054    0.00200    0.79965
 49 Mo   -0.00085   -0.00305   -3.11800
 50 Mo   -0.00032    0.00036    2.34970
 51 O     2.46012    0.00043   -0.42616
 52 O    -2.45979    0.00032   -0.42591
 53 O     0.00025    0.02008    2.37349
 54 O    -0.00025    0.01171   -3.02089
 55 Mo    0.00325   -0.02513    0.28820
 56 Mo   -0.00279   -0.06561   -0.23947
 57 O     2.61026    0.02411   -0.25332
 58 O    -2.61333    0.02460   -0.25856
 59 O    -0.00363   -0.03420    2.41833
 60 O     0.00061   -0.02488    0.08262
 61 Mo    0.00872    0.18877   -0.02168
 62 Mo   -0.00751   -0.04672   -0.00842
 63 O    -0.02462    0.01675    0.00900
 64 O     0.02753    0.02627    0.00034
 65 O    -0.00213   -0.03089    0.01470
 66 O     0.00527    0.00783   -0.00880
 67 Mo    0.00322    0.21117    0.25820
 68 Mo    0.02601    0.16614    0.24262
 69 O    -0.09280   -0.32580    0.50016
 70 O     0.06758   -0.31486    0.42365
 71 O    -0.00042   -0.08094   -0.22150
 72 N    -0.00922   -0.31009   -0.02585
 73 N    -0.09403   -0.07066    0.13421
 74 O     0.20229    0.74174   -0.55866
 75 H    -0.30639    0.05374    0.22142

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.569154    1.332178   24.573891    ( 0.0000,  0.0000,  0.0000)
  73 N      3.700545    1.397384   25.695207    ( 0.0000,  0.0000,  0.0000)
  74 O      3.561294    3.347947   26.029907    ( 0.0000,  0.0000,  0.0000)
  75 H      2.596292    3.332023   26.145708    ( 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  05:38:12  -2.57   +inf  -637.782780    3      1      
iter:   2  05:40:33  -2.81  -2.84  -638.281139    4      1      
iter:   3  05:42:57  -2.85  -2.28  -638.748672    3      1      
iter:   4  05:45:19  -3.30  -2.06  -637.801943    3      1      
iter:   5  05:47:40  -3.67  -2.82  -637.779375    3      1      
iter:   6  05:50:00  -4.30  -3.37  -637.772240    3      1      
iter:   7  05:52:18  -4.40  -3.59  -637.767111    3      1      
iter:   8  05:54:37  -4.90  -3.82  -637.767905    3      1      
iter:   9  05:56:57  -4.65  -3.82  -637.771198    3      1      
iter:  10  05:59:16  -4.57  -3.53  -637.765535    2      1      
iter:  11  06:01:36  -5.31  -4.10  -637.767032    2      1      
iter:  12  06:03:56  -5.43  -3.98  -637.765029    3      1      
iter:  13  06:06:16  -5.69  -3.94  -637.766110    2      1      
iter:  14  06:08:36  -6.17  -4.50  -637.765593    2      1      
iter:  15  06:10:56  -6.33  -4.33  -637.766632    2      1      
iter:  16  06:13:17  -6.30  -4.16  -637.765706    2      1      
iter:  17  06:15:36  -6.40  -4.49  -637.766168    2      1      
iter:  18  06:17:58  -6.92  -4.66  -637.765970    2      1      
iter:  19  06:20:20  -6.93  -4.80  -637.766307    2      1      
iter:  20  06:22:40  -7.06  -4.60  -637.765920    2      1      
iter:  21  06:24:54  -7.41  -4.99  -637.766111    2      1      

Converged after 21 iterations.

Dipole moment: (-56.475322, -47.555208, -0.907320) |e|*Ang

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

Kinetic:       +214.473186
Potential:     -424.017273
External:        +0.000000
XC:            -440.535713
Entropy (-ST):   -1.319059
Local:          +12.973218
--------------------------
Free energy:   -638.425640
Extrapolated:  -637.766111

Fermi level: -5.73247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.64432    0.06508
  0   319     -5.63861    0.06248
  0   320     -5.60268    0.04767
  0   321     -5.50951    0.02158

  1   318     -5.87065    0.35523
  1   319     -5.83236    0.32482
  1   320     -5.80630    0.30072
  1   321     -5.77424    0.26797



Forces in eV/Ang:
  0 O    -0.00048    0.00496    0.79658
  1 Mo    0.00047   -0.00325   -3.10547
  2 Mo   -0.00000    0.00275    2.36392
  3 O     2.46638    0.00131   -0.42306
  4 O    -2.46605    0.00089   -0.42308
  5 O     0.00083    0.01089    2.38955
  6 O    -0.00031    0.00428   -3.05701
  7 Mo    0.00158   -0.17764    0.01147
  8 Mo   -0.00475    0.04202   -0.48012
  9 O     2.59631    0.02880   -0.18965
 10 O    -2.59788    0.03011   -0.19451
 11 O     0.00027   -0.00197    2.28930
 12 O     0.00012    0.01134    0.01875
 13 Mo    0.01567   -0.08453   -0.00746
 14 Mo   -0.01199    0.02976    0.02319
 15 O     0.01728    0.00362   -0.02294
 16 O    -0.00777    0.00554   -0.01592
 17 O    -0.02012   -0.02796   -0.38841
 18 O     0.01013   -0.01608   -0.03221
 19 Mo   -0.04492    0.04160    0.20367
 20 Mo    0.05076   -0.15251    0.49349
 21 O     0.00457   -0.11468   -0.30954
 22 O     0.06435   -0.03512   -0.16487
 23 O     0.03985   -0.04072   -0.19479
 24 O     0.00095    0.00300    0.80220
 25 Mo   -0.00071   -0.03340   -3.12238
 26 Mo    0.00001   -0.00365    2.36100
 27 O     2.46935   -0.00047   -0.42632
 28 O    -2.46931   -0.00095   -0.42619
 29 O     0.00039    0.03038    2.36686
 30 O    -0.00010   -0.01446   -3.02502
 31 Mo    0.00135    0.23419    0.09365
 32 Mo    0.00013   -0.02450   -0.39591
 33 O     2.62576   -0.01578   -0.24016
 34 O    -2.62773   -0.01507   -0.24339
 35 O    -0.00234    0.07120    2.22267
 36 O    -0.00018   -0.01443    0.07414
 37 Mo    0.02781    0.07834    0.19672
 38 Mo   -0.01044   -0.00040   -0.01688
 39 O    -0.01097   -0.02347   -0.00917
 40 O     0.00621   -0.03145   -0.01030
 41 O    -0.02854   -0.31597    0.73290
 42 O     0.00529   -0.02030   -0.00589
 43 Mo    0.00240   -0.06067    0.09155
 44 Mo    0.11352   -0.00742   -2.06178
 45 O    -0.14430    0.26951    0.15034
 46 O     0.08334    0.23871    0.27310
 47 O     0.02552   -0.02099   -0.07171
 48 O    -0.00058    0.00200    0.80011
 49 Mo   -0.00090   -0.00296   -3.11825
 50 Mo   -0.00032    0.00037    2.34939
 51 O     2.45941    0.00044   -0.42614
 52 O    -2.45906    0.00031   -0.42590
 53 O     0.00025    0.02004    2.37284
 54 O    -0.00024    0.01165   -3.02132
 55 Mo    0.00328   -0.02512    0.28797
 56 Mo   -0.00285   -0.06559   -0.23995
 57 O     2.61004    0.02407   -0.25330
 58 O    -2.61323    0.02460   -0.25862
 59 O    -0.00366   -0.03416    2.41851
 60 O     0.00045   -0.02509    0.08299
 61 Mo    0.00823    0.18937   -0.02220
 62 Mo   -0.00745   -0.04701   -0.00987
 63 O    -0.02442    0.01681    0.00878
 64 O     0.02707    0.02631    0.00022
 65 O    -0.00207   -0.03029    0.01436
 66 O     0.00531    0.00773   -0.00774
 67 Mo    0.00740    0.21415    0.25594
 68 Mo    0.02569    0.16475    0.24248
 69 O    -0.09199   -0.32775    0.50217
 70 O     0.06513   -0.31494    0.42344
 71 O    -0.00062   -0.08098   -0.22021
 72 N    -0.00897   -0.35369   -0.04662
 73 N    -0.09104   -0.01197    0.09288
 74 O     0.17758    0.69273   -0.50518
 75 H    -0.31863    0.06074    0.21686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.572427    1.335910   24.575582    ( 0.0000,  0.0000,  0.0000)
  73 N      3.704914    1.395476   25.697506    ( 0.0000,  0.0000,  0.0000)
  74 O      3.537121    3.341446   26.041192    ( 0.0000,  0.0000,  0.0000)
  75 H      2.570548    3.301854   26.146859    ( 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  06:30:10  -2.57   +inf  -637.815791    3      1      
iter:   2  06:32:31  -2.47  -2.58  -640.406307    4      1      
iter:   3  06:34:51  -2.57  -1.89  -638.629696    3      1      
iter:   4  06:37:11  -3.15  -2.09  -637.833066    2      1      
iter:   5  06:39:31  -3.57  -2.64  -637.776769    3      1      
iter:   6  06:41:53  -4.17  -3.21  -637.764949    3      1      
iter:   7  06:44:14  -4.09  -3.44  -637.755096    3      1      
iter:   8  06:46:34  -4.82  -3.85  -637.757522    3      1      
iter:   9  06:48:53  -4.59  -3.72  -637.754513    2      1      
iter:  10  06:51:12  -4.67  -3.11  -637.754444    2      1      
iter:  11  06:53:31  -4.90  -3.79  -637.756040    3      1      
iter:  12  06:55:50  -5.30  -3.84  -637.754548    3      1      
iter:  13  06:58:08  -5.74  -4.10  -637.753656    2      1      
iter:  14  07:00:26  -5.61  -3.96  -637.754839    2      1      
iter:  15  07:02:45  -6.05  -4.42  -637.754338    2      1      
iter:  16  07:05:04  -6.36  -4.36  -637.754439    2      1      
iter:  17  07:07:22  -6.30  -4.46  -637.754826    2      1      
iter:  18  07:09:39  -6.77  -4.77  -637.754570    2      1      
iter:  19  07:11:57  -6.95  -4.68  -637.754651    2      1      
iter:  20  07:14:11  -7.13  -4.62  -637.754983    2      1      
iter:  21  07:16:24  -7.41  -4.70  -637.754792    2      1      

Converged after 21 iterations.

Dipole moment: (-56.470798, -47.556995, -0.911917) |e|*Ang

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

Kinetic:       +214.389534
Potential:     -423.942547
External:        +0.000000
XC:            -440.517185
Entropy (-ST):   -1.319837
Local:          +12.975324
--------------------------
Free energy:   -638.414710
Extrapolated:  -637.754792

Fermi level: -5.73647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.64828    0.06506
  0   319     -5.64272    0.06254
  0   320     -5.60673    0.04769
  0   321     -5.51362    0.02160

  1   318     -5.87469    0.35527
  1   319     -5.83638    0.32484
  1   320     -5.81043    0.30085
  1   321     -5.77803    0.26775



Forces in eV/Ang:
  0 O    -0.00050    0.00497    0.79749
  1 Mo    0.00053   -0.00334   -3.10477
  2 Mo    0.00000    0.00273    2.36493
  3 O     2.46671    0.00132   -0.42284
  4 O    -2.46636    0.00086   -0.42287
  5 O     0.00085    0.01092    2.38925
  6 O    -0.00031    0.00427   -3.05691
  7 Mo    0.00152   -0.17767    0.01151
  8 Mo   -0.00484    0.04213   -0.47998
  9 O     2.59623    0.02869   -0.18944
 10 O    -2.59768    0.03012   -0.19425
 11 O     0.00027   -0.00198    2.28958
 12 O     0.00012    0.01158    0.01909
 13 Mo    0.01641   -0.08548   -0.00785
 14 Mo   -0.01200    0.02988    0.02314
 15 O     0.01744    0.00381   -0.02274
 16 O    -0.00786    0.00571   -0.01579
 17 O    -0.02144   -0.03111   -0.38165
 18 O     0.01013   -0.01609   -0.03258
 19 Mo   -0.04640    0.04066    0.20184
 20 Mo    0.05337   -0.14616    0.51170
 21 O     0.00485   -0.11616   -0.31126
 22 O     0.06658   -0.03311   -0.15946
 23 O     0.04020   -0.03952   -0.19224
 24 O     0.00103    0.00300    0.80309
 25 Mo   -0.00077   -0.03339   -3.12169
 26 Mo   -0.00001   -0.00362    2.36199
 27 O     2.46967   -0.00044   -0.42612
 28 O    -2.46964   -0.00093   -0.42597
 29 O     0.00039    0.03034    2.36655
 30 O    -0.00009   -0.01446   -3.02491
 31 Mo    0.00138    0.23422    0.09369
 32 Mo    0.00032   -0.02463   -0.39600
 33 O     2.62563   -0.01576   -0.23996
 34 O    -2.62766   -0.01501   -0.24318
 35 O    -0.00230    0.07116    2.22275
 36 O    -0.00018   -0.01486    0.07486
 37 Mo    0.02721    0.07841    0.19737
 38 Mo   -0.01030   -0.00041   -0.01713
 39 O    -0.01080   -0.02372   -0.00919
 40 O     0.00618   -0.03149   -0.01031
 41 O    -0.02739   -0.31673    0.73597
 42 O     0.00522   -0.02082   -0.00533
 43 Mo    0.00301   -0.06063    0.08900
 44 Mo    0.10272    0.00028   -2.08540
 45 O    -0.14137    0.27171    0.15309
 46 O     0.08496    0.23890    0.27126
 47 O     0.02332   -0.02330   -0.06900
 48 O    -0.00064    0.00199    0.80098
 49 Mo   -0.00092   -0.00289   -3.11754
 50 Mo   -0.00033    0.00035    2.35035
 51 O     2.45972    0.00046   -0.42594
 52 O    -2.45937    0.00029   -0.42570
 53 O     0.00023    0.02001    2.37254
 54 O    -0.00023    0.01167   -3.02120
 55 Mo    0.00331   -0.02513    0.28801
 56 Mo   -0.00291   -0.06547   -0.24013
 57 O     2.60983    0.02401   -0.25306
 58 O    -2.61312    0.02461   -0.25843
 59 O    -0.00369   -0.03411    2.41854
 60 O     0.00031   -0.02534    0.08353
 61 Mo    0.00799    0.19008   -0.02170
 62 Mo   -0.00741   -0.04714   -0.01001
 63 O    -0.02446    0.01678    0.00872
 64 O     0.02685    0.02640    0.00023
 65 O    -0.00200   -0.02977    0.01438
 66 O     0.00541    0.00819   -0.00757
 67 Mo    0.01099    0.21613    0.25432
 68 Mo    0.02545    0.16463    0.24205
 69 O    -0.09242   -0.32945    0.50563
 70 O     0.06402   -0.31465    0.42462
 71 O    -0.00096   -0.08072   -0.22027
 72 N    -0.00730   -0.38235   -0.04980
 73 N    -0.09104    0.01079    0.03351
 74 O     0.13495    0.70698   -0.45869
 75 H    -0.26267    0.08009    0.20439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.571376    1.334679   24.577045    ( 0.0000,  0.0000,  0.0000)
  73 N      3.708295    1.397257   25.699000    ( 0.0000,  0.0000,  0.0000)
  74 O      3.524304    3.339064   26.049368    ( 0.0000,  0.0000,  0.0000)
  75 H      2.557366    3.285409   26.147764    ( 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  07:21:41  -3.05   +inf  -637.749588    3      1      
iter:   2  07:24:04  -3.26  -2.98  -638.193438    3      1      
iter:   3  07:26:27  -3.39  -2.31  -637.812892    3      1      
iter:   4  07:28:49  -3.98  -2.61  -637.753615    3      1      
iter:   5  07:31:08  -4.58  -3.25  -637.753202    3      1      
iter:   6  07:33:26  -5.04  -3.76  -637.750758    2      1      
iter:   7  07:35:45  -5.34  -4.04  -637.749329    2      1      
iter:   8  07:38:03  -5.13  -4.15  -637.749588    3      1      
iter:   9  07:40:22  -5.22  -4.29  -637.749214    2      1      
iter:  10  07:42:42  -5.69  -4.33  -637.749943    2      1      
iter:  11  07:45:01  -6.13  -4.18  -637.749189    2      1      
iter:  12  07:47:19  -6.32  -4.40  -637.750400    2      1      
iter:  13  07:49:37  -6.30  -4.17  -637.749361    2      1      
iter:  14  07:51:56  -6.66  -4.50  -637.749836    2      1      
iter:  15  07:54:14  -6.83  -4.61  -637.749312    2      1      
iter:  16  07:56:35  -7.10  -4.50  -637.749467    2      1      
iter:  17  07:58:53  -7.11  -4.72  -637.749501    2      1      
iter:  18  08:01:13  -7.37  -4.92  -637.749476    2      1      
iter:  19  08:03:31  -7.50  -4.88  -637.749648    2      1      

Converged after 19 iterations.

Dipole moment: (-56.468643, -47.557313, -0.916680) |e|*Ang

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

Kinetic:       +214.245595
Potential:     -423.818481
External:        +0.000000
XC:            -440.491008
Entropy (-ST):   -1.320062
Local:          +12.974276
--------------------------
Free energy:   -638.409678
Extrapolated:  -637.749648

Fermi level: -5.74122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.65305    0.06507
  0   319     -5.64750    0.06255
  0   320     -5.61161    0.04774
  0   321     -5.51834    0.02160

  1   318     -5.87944    0.35526
  1   319     -5.84118    0.32488
  1   320     -5.81524    0.30090
  1   321     -5.78273    0.26768



Forces in eV/Ang:
  0 O    -0.00047    0.00499    0.79681
  1 Mo    0.00055   -0.00338   -3.10543
  2 Mo   -0.00000    0.00273    2.36441
  3 O     2.46677    0.00132   -0.42293
  4 O    -2.46639    0.00085   -0.42297
  5 O     0.00084    0.01093    2.38983
  6 O    -0.00031    0.00427   -3.05688
  7 Mo    0.00148   -0.17764    0.01133
  8 Mo   -0.00475    0.04213   -0.48035
  9 O     2.59635    0.02866   -0.18958
 10 O    -2.59777    0.03014   -0.19440
 11 O     0.00027   -0.00198    2.28918
 12 O     0.00024    0.01163    0.01913
 13 Mo    0.01626   -0.08634   -0.00899
 14 Mo   -0.01213    0.02989    0.02311
 15 O     0.01757    0.00373   -0.02292
 16 O    -0.00789    0.00583   -0.01587
 17 O    -0.01999   -0.02947   -0.37809
 18 O     0.01006   -0.01588   -0.03232
 19 Mo   -0.04669    0.04141    0.20198
 20 Mo    0.04824   -0.15113    0.52651
 21 O     0.00421   -0.11590   -0.31224
 22 O     0.06714   -0.03264   -0.15920
 23 O     0.04048   -0.03979   -0.19300
 24 O     0.00106    0.00299    0.80240
 25 Mo   -0.00082   -0.03343   -3.12237
 26 Mo   -0.00001   -0.00363    2.36148
 27 O     2.46969   -0.00043   -0.42622
 28 O    -2.46967   -0.00094   -0.42607
 29 O     0.00038    0.03033    2.36709
 30 O    -0.00010   -0.01446   -3.02482
 31 Mo    0.00141    0.23419    0.09353
 32 Mo    0.00037   -0.02463   -0.39634
 33 O     2.62572   -0.01584   -0.24013
 34 O    -2.62784   -0.01498   -0.24335
 35 O    -0.00226    0.07122    2.22240
 36 O    -0.00021   -0.01499    0.07508
 37 Mo    0.02623    0.07889    0.19620
 38 Mo   -0.01038   -0.00016   -0.01692
 39 O    -0.01055   -0.02369   -0.00929
 40 O     0.00613   -0.03160   -0.01023
 41 O    -0.02690   -0.31785    0.73805
 42 O     0.00495   -0.02040   -0.00569
 43 Mo    0.00391   -0.06255    0.08661
 44 Mo    0.09688    0.00522   -2.09915
 45 O    -0.14122    0.27045    0.15659
 46 O     0.08517    0.23860    0.26880
 47 O     0.02229   -0.02367   -0.06932
 48 O    -0.00069    0.00198    0.80029
 49 Mo   -0.00088   -0.00282   -3.11817
 50 Mo   -0.00033    0.00036    2.34985
 51 O     2.45976    0.00047   -0.42603
 52 O    -2.45942    0.00028   -0.42578
 53 O     0.00021    0.02001    2.37315
 54 O    -0.00024    0.01166   -3.02112
 55 Mo    0.00332   -0.02511    0.28787
 56 Mo   -0.00291   -0.06542   -0.24072
 57 O     2.60991    0.02403   -0.25319
 58 O    -2.61319    0.02464   -0.25854
 59 O    -0.00370   -0.03418    2.41827
 60 O     0.00025   -0.02532    0.08391
 61 Mo    0.00824    0.19052   -0.02182
 62 Mo   -0.00756   -0.04736   -0.00982
 63 O    -0.02449    0.01672    0.00863
 64 O     0.02687    0.02651    0.00018
 65 O    -0.00190   -0.03005    0.01375
 66 O     0.00531    0.00751   -0.00753
 67 Mo    0.01256    0.21874    0.25302
 68 Mo    0.02527    0.16484    0.24337
 69 O    -0.09316   -0.33013    0.50658
 70 O     0.06409   -0.31438    0.42470
 71 O    -0.00112   -0.08135   -0.22133
 72 N     0.01829   -0.37076   -0.00854
 73 N    -0.10032   -0.02017   -0.02496
 74 O     0.14640    0.66007   -0.45632
 75 H    -0.25672    0.08657    0.20054

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.574735    1.334505   24.577584    ( 0.0000,  0.0000,  0.0000)
  73 N      3.715604    1.397936   25.699694    ( 0.0000,  0.0000,  0.0000)
  74 O      3.499724    3.333939   26.065034    ( 0.0000,  0.0000,  0.0000)
  75 H      2.530808    3.258449   26.149817    ( 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  08:11:15  -2.55   +inf  -637.757483    3      1      
iter:   2  08:13:34  -2.77  -2.77  -638.744573    4      1      
iter:   3  08:15:55  -2.85  -2.12  -638.357702    3      1      
iter:   4  08:18:14  -3.35  -2.16  -637.773036    2      1      
iter:   5  08:20:34  -3.79  -2.82  -637.751888    3      1      
iter:   6  08:22:52  -4.35  -3.36  -637.744341    3      1      
iter:   7  08:25:10  -4.46  -3.60  -637.738879    3      1      
iter:   8  08:27:29  -4.95  -3.95  -637.740725    3      1      
iter:   9  08:29:48  -4.71  -3.89  -637.738246    3      1      
iter:  10  08:32:07  -5.05  -4.09  -637.742615    2      1      
iter:  11  08:34:26  -5.45  -3.54  -637.738006    2      1      
iter:  12  08:36:44  -5.56  -4.17  -637.737556    2      1      
iter:  13  08:39:03  -5.78  -3.98  -637.738632    2      1      
iter:  14  08:41:22  -5.98  -4.12  -637.738415    2      1      
iter:  15  08:43:42  -6.49  -4.52  -637.738126    2      1      
iter:  16  08:46:00  -6.53  -4.32  -637.738414    2      1      
iter:  17  08:48:19  -6.49  -4.54  -637.738433    2      1      
iter:  18  08:50:38  -6.92  -4.82  -637.738337    2      1      
iter:  19  08:52:57  -7.04  -4.69  -637.738673    2      1      
iter:  20  08:55:17  -7.57  -4.92  -637.738592    2      1      

Converged after 20 iterations.

Dipole moment: (-56.464173, -47.558703, -0.925781) |e|*Ang

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

Kinetic:       +214.025415
Potential:     -423.638149
External:        +0.000000
XC:            -440.441549
Entropy (-ST):   -1.320636
Local:          +12.976010
--------------------------
Free energy:   -638.398910
Extrapolated:  -637.738592

Fermi level: -5.75007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.66195    0.06510
  0   319     -5.65639    0.06257
  0   320     -5.62042    0.04772
  0   321     -5.52722    0.02160

  1   318     -5.88832    0.35528
  1   319     -5.85002    0.32487
  1   320     -5.82426    0.30107
  1   321     -5.79143    0.26754



Forces in eV/Ang:
  0 O    -0.00047    0.00501    0.79742
  1 Mo    0.00062   -0.00347   -3.10622
  2 Mo   -0.00000    0.00272    2.36385
  3 O     2.46658    0.00134   -0.42308
  4 O    -2.46617    0.00082   -0.42313
  5 O     0.00085    0.01097    2.38955
  6 O    -0.00031    0.00430   -3.05712
  7 Mo    0.00141   -0.17771    0.01149
  8 Mo   -0.00479    0.04221   -0.48026
  9 O     2.59641    0.02857   -0.18942
 10 O    -2.59771    0.03019   -0.19421
 11 O     0.00027   -0.00198    2.28950
 12 O     0.00028    0.01181    0.01927
 13 Mo    0.01677   -0.08678   -0.00880
 14 Mo   -0.01215    0.02997    0.02340
 15 O     0.01775    0.00385   -0.02269
 16 O    -0.00797    0.00605   -0.01567
 17 O    -0.02064   -0.02948   -0.37524
 18 O     0.01010   -0.01597   -0.03253
 19 Mo   -0.04825    0.04004    0.20163
 20 Mo    0.04856   -0.15284    0.53603
 21 O     0.00611   -0.11812   -0.31720
 22 O     0.06820   -0.03146   -0.15581
 23 O     0.04087   -0.03829   -0.18967
 24 O     0.00116    0.00299    0.80301
 25 Mo   -0.00090   -0.03345   -3.12317
 26 Mo   -0.00002   -0.00360    2.36092
 27 O     2.46949   -0.00041   -0.42639
 28 O    -2.46947   -0.00094   -0.42623
 29 O     0.00038    0.03030    2.36676
 30 O    -0.00011   -0.01448   -3.02504
 31 Mo    0.00145    0.23426    0.09369
 32 Mo    0.00058   -0.02471   -0.39629
 33 O     2.62566   -0.01588   -0.24002
 34 O    -2.62788   -0.01492   -0.24321
 35 O    -0.00222    0.07117    2.22259
 36 O    -0.00022   -0.01523    0.07547
 37 Mo    0.02530    0.07880    0.19605
 38 Mo   -0.01023   -0.00007   -0.01674
 39 O    -0.01028   -0.02399   -0.00909
 40 O     0.00610   -0.03172   -0.01006
 41 O    -0.02607   -0.31988    0.74141
 42 O     0.00496   -0.02058   -0.00516
 43 Mo    0.00472   -0.06174    0.08540
 44 Mo    0.08637    0.01342   -2.12301
 45 O    -0.13804    0.27122    0.16140
 46 O     0.08599    0.23871    0.26759
 47 O     0.02054   -0.02533   -0.06631
 48 O    -0.00078    0.00197    0.80086
 49 Mo   -0.00088   -0.00272   -3.11893
 50 Mo   -0.00034    0.00034    2.34927
 51 O     2.45954    0.00049   -0.42619
 52 O    -2.45919    0.00026   -0.42595
 53 O     0.00018    0.01998    2.37286
 54 O    -0.00024    0.01166   -3.02133
 55 Mo    0.00335   -0.02511    0.28800
 56 Mo   -0.00300   -0.06532   -0.24095
 57 O     2.60980    0.02397   -0.25304
 58 O    -2.61314    0.02467   -0.25843
 59 O    -0.00373   -0.03415    2.41849
 60 O     0.00006   -0.02553    0.08452
 61 Mo    0.00822    0.19135   -0.02117
 62 Mo   -0.00749   -0.04752   -0.00981
 63 O    -0.02434    0.01669    0.00882
 64 O     0.02647    0.02671    0.00036
 65 O    -0.00189   -0.02990    0.01396
 66 O     0.00550    0.00767   -0.00685
 67 Mo    0.01613    0.22091    0.25266
 68 Mo    0.02535    0.16571    0.24364
 69 O    -0.09368   -0.33178    0.50954
 70 O     0.06295   -0.31459    0.42561
 71 O    -0.00149   -0.08197   -0.22132
 72 N     0.02264   -0.33756    0.05404
 73 N    -0.10022   -0.03077   -0.06167
 74 O     0.03296    0.65983   -0.44785
 75 H    -0.15668    0.10401    0.18465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.577786    1.334383   24.578170    ( 0.0000,  0.0000,  0.0000)
  73 N      3.722346    1.398397   25.700142    ( 0.0000,  0.0000,  0.0000)
  74 O      3.474207    3.328821   26.079890    ( 0.0000,  0.0000,  0.0000)
  75 H      2.505495    3.231312   26.151856    ( 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  09:04:47  -2.54   +inf  -637.768113    3      1      
iter:   2  09:07:06  -2.58  -2.66  -639.418985    4      1      
iter:   3  09:09:24  -2.64  -2.00  -638.811899    3      1      
iter:   4  09:11:42  -3.18  -2.04  -637.800004    2      1      
iter:   5  09:14:01  -3.57  -2.66  -637.748968    3      1      
iter:   6  09:16:21  -4.16  -3.26  -637.737730    3      1      
iter:   7  09:18:42  -4.11  -3.48  -637.728617    3      1      
iter:   8  09:21:02  -4.90  -3.86  -637.730992    3      1      
iter:   9  09:23:22  -4.70  -3.81  -637.728472    3      1      
iter:  10  09:25:42  -4.79  -4.10  -637.730903    3      1      
iter:  11  09:28:02  -5.23  -3.68  -637.727465    2      1      
iter:  12  09:30:22  -5.54  -3.94  -637.727624    3      1      
iter:  13  09:32:42  -5.72  -3.93  -637.727388    2      1      
iter:  14  09:35:01  -5.78  -4.00  -637.727705    2      1      
iter:  15  09:37:21  -6.20  -4.17  -637.727556    2      1      
iter:  16  09:39:42  -6.32  -4.11  -637.728241    2      1      
iter:  17  09:42:01  -6.85  -4.52  -637.728291    1      1      
iter:  18  09:44:21  -7.07  -4.67  -637.727923    2      1      
iter:  19  09:46:43  -6.49  -4.36  -637.728323    2      1      
iter:  20  09:49:03  -7.03  -4.69  -637.728619    2      1      
iter:  21  09:51:17  -7.27  -4.63  -637.728412    2      1      
iter:  22  09:53:31  -7.36  -5.15  -637.728302    2      1      
iter:  23  09:55:45  -7.56  -5.05  -637.728498    2      1      

Converged after 23 iterations.

Dipole moment: (-56.459183, -47.560471, -0.934727) |e|*Ang

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

Kinetic:       +213.951775
Potential:     -423.575376
External:        +0.000000
XC:            -440.422458
Entropy (-ST):   -1.321216
Local:          +12.978169
--------------------------
Free energy:   -638.389106
Extrapolated:  -637.728498

Fermi level: -5.75869

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.67058    0.06510
  0   319     -5.66502    0.06257
  0   320     -5.62894    0.04769
  0   321     -5.53582    0.02160

  1   318     -5.89693    0.35528
  1   319     -5.85853    0.32478
  1   320     -5.83306    0.30125
  1   321     -5.79993    0.26741



Forces in eV/Ang:
  0 O    -0.00047    0.00503    0.79797
  1 Mo    0.00069   -0.00357   -3.10636
  2 Mo   -0.00000    0.00270    2.36417
  3 O     2.46646    0.00135   -0.42286
  4 O    -2.46601    0.00079   -0.42293
  5 O     0.00086    0.01101    2.38952
  6 O    -0.00031    0.00431   -3.05698
  7 Mo    0.00134   -0.17770    0.01154
  8 Mo   -0.00483    0.04222   -0.48040
  9 O     2.59625    0.02846   -0.18943
 10 O    -2.59744    0.03022   -0.19420
 11 O     0.00026   -0.00201    2.28937
 12 O     0.00036    0.01196    0.01930
 13 Mo    0.01729   -0.08706   -0.00935
 14 Mo   -0.01218    0.03005    0.02298
 15 O     0.01785    0.00392   -0.02295
 16 O    -0.00801    0.00619   -0.01597
 17 O    -0.02125   -0.02966   -0.37374
 18 O     0.01010   -0.01601   -0.03236
 19 Mo   -0.04953    0.04004    0.20051
 20 Mo    0.04816   -0.15366    0.54352
 21 O     0.00852   -0.12052   -0.32250
 22 O     0.06871   -0.03006   -0.15261
 23 O     0.04180   -0.03775   -0.18858
 24 O     0.00126    0.00297    0.80352
 25 Mo   -0.00099   -0.03343   -3.12332
 26 Mo   -0.00003   -0.00360    2.36123
 27 O     2.46933   -0.00039   -0.42619
 28 O    -2.46933   -0.00094   -0.42602
 29 O     0.00038    0.03025    2.36671
 30 O    -0.00011   -0.01448   -3.02493
 31 Mo    0.00150    0.23426    0.09377
 32 Mo    0.00077   -0.02474   -0.39644
 33 O     2.62545   -0.01594   -0.24007
 34 O    -2.62777   -0.01487   -0.24325
 35 O    -0.00216    0.07121    2.22252
 36 O    -0.00023   -0.01544    0.07575
 37 Mo    0.02429    0.07882    0.19512
 38 Mo   -0.01010    0.00009   -0.01737
 39 O    -0.01004   -0.02414   -0.00942
 40 O     0.00609   -0.03176   -0.01032
 41 O    -0.02508   -0.32179    0.74437
 42 O     0.00481   -0.02089   -0.00537
 43 Mo    0.00583   -0.06238    0.08305
 44 Mo    0.07578    0.02087   -2.14659
 45 O    -0.13433    0.27175    0.16457
 46 O     0.08637    0.23807    0.26564
 47 O     0.01898   -0.02722   -0.06468
 48 O    -0.00087    0.00197    0.80136
 49 Mo   -0.00087   -0.00264   -3.11904
 50 Mo   -0.00035    0.00034    2.34958
 51 O     2.45939    0.00051   -0.42600
 52 O    -2.45904    0.00025   -0.42576
 53 O     0.00016    0.01997    2.37289
 54 O    -0.00024    0.01165   -3.02121
 55 Mo    0.00338   -0.02511    0.28819
 56 Mo   -0.00308   -0.06520   -0.24144
 57 O     2.60953    0.02395   -0.25300
 58 O    -2.61293    0.02471   -0.25843
 59 O    -0.00377   -0.03419    2.41846
 60 O    -0.00011   -0.02579    0.08494
 61 Mo    0.00822    0.19204   -0.02103
 62 Mo   -0.00747   -0.04776   -0.01057
 63 O    -0.02455    0.01654    0.00838
 64 O     0.02645    0.02684   -0.00004
 65 O    -0.00182   -0.02993    0.01346
 66 O     0.00561    0.00777   -0.00685
 67 Mo    0.01970    0.22277    0.25151
 68 Mo    0.02543    0.16622    0.24317
 69 O    -0.09449   -0.33316    0.51131
 70 O     0.06238   -0.31448    0.42563
 71 O    -0.00174   -0.08140   -0.22201
 72 N     0.02548   -0.31296    0.07633
 73 N    -0.09286   -0.05580   -0.08418
 74 O    -0.01272    0.61761   -0.41572
 75 H    -0.12679    0.11920    0.17849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.578605    1.332031   24.578031    ( 0.0000,  0.0000,  0.0000)
  73 N      3.726823    1.399337   25.699653    ( 0.0000,  0.0000,  0.0000)
  74 O      3.448922    3.322353   26.092532    ( 0.0000,  0.0000,  0.0000)
  75 H      2.482275    3.201347   26.154202    ( 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  10:01:00  -2.54   +inf  -637.820736    3      1      
iter:   2  10:03:21  -2.31  -2.49  -641.557289    4      1      
iter:   3  10:05:43  -2.37  -1.81  -639.554037    3      1      
iter:   4  10:08:02  -2.93  -1.94  -637.889799    3      1      
iter:   5  10:10:22  -3.29  -2.46  -637.754894    3      1      
iter:   6  10:12:42  -3.90  -3.12  -637.736241    3      1      
iter:   7  10:15:02  -3.68  -3.32  -637.718996    3      1      
iter:   8  10:17:23  -4.46  -3.59  -637.722538    3      1      
iter:   9  10:19:43  -4.61  -3.70  -637.718717    2      1      
iter:  10  10:22:01  -4.65  -3.92  -637.730892    3      1      
iter:  11  10:24:19  -4.81  -3.23  -637.718960    2      1      
iter:  12  10:26:37  -5.16  -4.09  -637.717759    3      1      
iter:  13  10:28:56  -5.39  -3.88  -637.719111    3      1      
iter:  14  10:31:15  -5.59  -4.20  -637.718625    2      1      
iter:  15  10:33:35  -6.03  -4.43  -637.718280    2      1      
iter:  16  10:35:54  -6.37  -4.24  -637.719180    2      1      
iter:  17  10:38:13  -6.52  -4.27  -637.718892    2      1      
iter:  18  10:40:30  -6.58  -4.71  -637.718721    2      1      
iter:  19  10:42:48  -6.73  -4.65  -637.718900    2      1      
iter:  20  10:45:06  -7.00  -4.99  -637.718732    2      1      
iter:  21  10:47:19  -7.15  -4.83  -637.718858    2      1      
iter:  22  10:49:31  -7.46  -5.10  -637.718724    2      1      

Converged after 22 iterations.

Dipole moment: (-56.454222, -47.562888, -0.942867) |e|*Ang

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

Kinetic:       +213.949373
Potential:     -423.560099
External:        +0.000000
XC:            -440.425549
Entropy (-ST):   -1.322112
Local:          +12.978607
--------------------------
Free energy:   -638.379780
Extrapolated:  -637.718724

Fermi level: -5.76590

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.67756    0.06499
  0   319     -5.67241    0.06265
  0   320     -5.63680    0.04793
  0   321     -5.54308    0.02161

  1   318     -5.90396    0.35515
  1   319     -5.86610    0.32508
  1   320     -5.84017    0.30115
  1   321     -5.80716    0.26742



Forces in eV/Ang:
  0 O    -0.00046    0.00505    0.79790
  1 Mo    0.00075   -0.00362   -3.10555
  2 Mo   -0.00001    0.00270    2.36554
  3 O     2.46774    0.00140   -0.42240
  4 O    -2.46725    0.00079   -0.42248
  5 O     0.00086    0.01101    2.39062
  6 O    -0.00031    0.00430   -3.05638
  7 Mo    0.00128   -0.17758    0.01269
  8 Mo   -0.00481    0.04227   -0.47954
  9 O     2.59658    0.02839   -0.18899
 10 O    -2.59767    0.03028   -0.19374
 11 O     0.00026   -0.00205    2.28954
 12 O     0.00047    0.01188    0.01987
 13 Mo    0.01751   -0.08737   -0.00866
 14 Mo   -0.01225    0.03001    0.02362
 15 O     0.01770    0.00397   -0.02286
 16 O    -0.00775    0.00642   -0.01584
 17 O    -0.02067   -0.02796   -0.37467
 18 O     0.01001   -0.01605   -0.03233
 19 Mo   -0.05042    0.03971    0.20044
 20 Mo    0.04408   -0.16082    0.55052
 21 O     0.00960   -0.12338   -0.32677
 22 O     0.06967   -0.03027   -0.15045
 23 O     0.04256   -0.03711   -0.18833
 24 O     0.00135    0.00295    0.80344
 25 Mo   -0.00108   -0.03347   -3.12251
 26 Mo   -0.00003   -0.00361    2.36258
 27 O     2.47058   -0.00038   -0.42574
 28 O    -2.47059   -0.00096   -0.42556
 29 O     0.00038    0.03024    2.36770
 30 O    -0.00011   -0.01458   -3.02426
 31 Mo    0.00156    0.23416    0.09489
 32 Mo    0.00093   -0.02484   -0.39557
 33 O     2.62563   -0.01602   -0.23970
 34 O    -2.62807   -0.01482   -0.24286
 35 O    -0.00211    0.07118    2.22265
 36 O    -0.00026   -0.01535    0.07624
 37 Mo    0.02291    0.07892    0.19492
 38 Mo   -0.01002    0.00021   -0.01629
 39 O    -0.01008   -0.02430   -0.00933
 40 O     0.00640   -0.03193   -0.01014
 41 O    -0.02400   -0.32401    0.74797
 42 O     0.00455   -0.02085   -0.00585
 43 Mo    0.00736   -0.06306    0.08143
 44 Mo    0.06512    0.02705   -2.16664
 45 O    -0.13241    0.27237    0.16990
 46 O     0.08705    0.23837    0.26361
 47 O     0.01681   -0.02805   -0.06453
 48 O    -0.00097    0.00197    0.80124
 49 Mo   -0.00084   -0.00255   -3.11821
 50 Mo   -0.00035    0.00034    2.35090
 51 O     2.46066    0.00053   -0.42555
 52 O    -2.46031    0.00022   -0.42531
 53 O     0.00012    0.01996    2.37393
 54 O    -0.00025    0.01175   -3.02054
 55 Mo    0.00342   -0.02511    0.28931
 56 Mo   -0.00314   -0.06506   -0.24094
 57 O     2.60973    0.02391   -0.25256
 58 O    -2.61316    0.02474   -0.25799
 59 O    -0.00378   -0.03414    2.41870
 60 O    -0.00027   -0.02595    0.08572
 61 Mo    0.00832    0.19275   -0.02022
 62 Mo   -0.00753   -0.04781   -0.00950
 63 O    -0.02496    0.01653    0.00819
 64 O     0.02672    0.02711   -0.00019
 65 O    -0.00171   -0.03015    0.01376
 66 O     0.00566    0.00765   -0.00724
 67 Mo    0.02311    0.22418    0.25187
 68 Mo    0.02528    0.16781    0.24187
 69 O    -0.09634   -0.33420    0.51431
 70 O     0.06296   -0.31397    0.42674
 71 O    -0.00203   -0.08191   -0.22323
 72 N     0.02900   -0.26999    0.10461
 73 N    -0.07303   -0.07963   -0.08539
 74 O    -0.02764    0.59797   -0.43248
 75 H    -0.13829    0.13421    0.17874

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.580121    1.329105   24.576438    ( 0.0000,  0.0000,  0.0000)
  73 N      3.731050    1.399691   25.697554    ( 0.0000,  0.0000,  0.0000)
  74 O      3.422751    3.314899   26.104021    ( 0.0000,  0.0000,  0.0000)
  75 H      2.459621    3.172515   26.157211    ( 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  10:54:42  -2.54   +inf  -637.751309    4      1      
iter:   2  10:57:01  -2.73  -2.73  -637.990250    4      1      
iter:   3  10:59:20  -3.01  -2.45  -638.312982    4      1      
iter:   4  11:01:38  -3.37  -2.16  -637.757732    3      1      
iter:   5  11:03:57  -3.72  -2.76  -637.722504    3      1      
iter:   6  11:06:16  -4.30  -3.39  -637.714979    3      1      
iter:   7  11:08:36  -4.34  -3.61  -637.709832    3      1      
iter:   8  11:10:56  -5.00  -3.83  -637.709996    3      1      
iter:   9  11:13:16  -4.76  -3.78  -637.715330    3      1      
iter:  10  11:15:35  -4.61  -3.49  -637.709023    2      1      
iter:  11  11:17:55  -5.20  -4.04  -637.710107    3      1      
iter:  12  11:20:15  -5.40  -3.93  -637.709198    3      1      
iter:  13  11:22:34  -5.50  -4.06  -637.708128    3      1      
iter:  14  11:24:54  -5.89  -3.93  -637.709028    2      1      
iter:  15  11:27:13  -6.29  -4.35  -637.708767    2      1      
iter:  16  11:29:32  -6.39  -4.23  -637.708953    2      1      
iter:  17  11:31:52  -6.78  -4.42  -637.709044    2      1      
iter:  18  11:34:12  -6.47  -4.52  -637.709604    2      1      
iter:  19  11:36:33  -6.48  -4.57  -637.709178    2      1      
iter:  20  11:38:54  -6.62  -4.86  -637.709575    2      1      
iter:  21  11:41:07  -7.14  -4.67  -637.709270    2      1      
iter:  22  11:43:20  -7.55  -5.15  -637.709341    2      1      

Converged after 22 iterations.

Dipole moment: (-56.449104, -47.565530, -0.949493) |e|*Ang

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

Kinetic:       +214.050052
Potential:     -423.624696
External:        +0.000000
XC:            -440.451111
Entropy (-ST):   -1.321977
Local:          +12.977404
--------------------------
Free energy:   -638.370329
Extrapolated:  -637.709341

Fermi level: -5.77306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.68513    0.06518
  0   319     -5.67946    0.06260
  0   320     -5.64331    0.04769
  0   321     -5.55017    0.02160

  1   318     -5.91130    0.35528
  1   319     -5.87308    0.32493
  1   320     -5.84764    0.30145
  1   321     -5.81412    0.26722



Forces in eV/Ang:
  0 O    -0.00045    0.00508    0.79825
  1 Mo    0.00083   -0.00367   -3.10771
  2 Mo   -0.00000    0.00270    2.36304
  3 O     2.46608    0.00142   -0.42313
  4 O    -2.46556    0.00076   -0.42323
  5 O     0.00087    0.01105    2.38952
  6 O    -0.00031    0.00431   -3.05817
  7 Mo    0.00121   -0.17769    0.01129
  8 Mo   -0.00482    0.04228   -0.48094
  9 O     2.59683    0.02825   -0.18960
 10 O    -2.59780    0.03029   -0.19433
 11 O     0.00025   -0.00202    2.28984
 12 O     0.00059    0.01200    0.01977
 13 Mo    0.01789   -0.08716   -0.00794
 14 Mo   -0.01234    0.03002    0.02399
 15 O     0.01816    0.00391   -0.02252
 16 O    -0.00814    0.00650   -0.01551
 17 O    -0.02070   -0.02628   -0.37958
 18 O     0.01000   -0.01604   -0.03154
 19 Mo   -0.05164    0.03915    0.20001
 20 Mo    0.04141   -0.16743    0.54745
 21 O     0.01345   -0.12678   -0.33404
 22 O     0.06868   -0.03044   -0.15021
 23 O     0.04300   -0.03654   -0.18685
 24 O     0.00145    0.00295    0.80379
 25 Mo   -0.00118   -0.03351   -3.12470
 26 Mo   -0.00004   -0.00362    2.36008
 27 O     2.46888   -0.00036   -0.42650
 28 O    -2.46890   -0.00097   -0.42630
 29 O     0.00037    0.03021    2.36660
 30 O    -0.00011   -0.01451   -3.02600
 31 Mo    0.00161    0.23429    0.09355
 32 Mo    0.00114   -0.02480   -0.39684
 33 O     2.62580   -0.01605   -0.24037
 34 O    -2.62835   -0.01473   -0.24351
 35 O    -0.00206    0.07124    2.22306
 36 O    -0.00028   -0.01542    0.07638
 37 Mo    0.02160    0.07879    0.19477
 38 Mo   -0.00995    0.00059   -0.01632
 39 O    -0.00938   -0.02434   -0.00892
 40 O     0.00599   -0.03191   -0.00967
 41 O    -0.02294   -0.32602    0.75157
 42 O     0.00438   -0.02053   -0.00535
 43 Mo    0.00877   -0.06260    0.08002
 44 Mo    0.05436    0.03236   -2.18527
 45 O    -0.12953    0.27229    0.17426
 46 O     0.08732    0.23792    0.26117
 47 O     0.01493   -0.02893   -0.06360
 48 O    -0.00107    0.00196    0.80157
 49 Mo   -0.00081   -0.00247   -3.12033
 50 Mo   -0.00036    0.00035    2.34841
 51 O     2.45896    0.00055   -0.42629
 52 O    -2.45862    0.00021   -0.42605
 53 O     0.00009    0.01994    2.37294
 54 O    -0.00026    0.01167   -3.02228
 55 Mo    0.00344   -0.02511    0.28801
 56 Mo   -0.00321   -0.06503   -0.24260
 57 O     2.60983    0.02388   -0.25316
 58 O    -2.61330    0.02480   -0.25862
 59 O    -0.00383   -0.03423    2.41911
 60 O    -0.00044   -0.02617    0.08625
 61 Mo    0.00840    0.19359   -0.01960
 62 Mo   -0.00757   -0.04821   -0.00968
 63 O    -0.02455    0.01632    0.00895
 64 O     0.02614    0.02720    0.00060
 65 O    -0.00163   -0.03072    0.01348
 66 O     0.00576    0.00729   -0.00666
 67 Mo    0.02665    0.22545    0.25132
 68 Mo    0.02535    0.16896    0.24273
 69 O    -0.09695   -0.33549    0.51581
 70 O     0.06226   -0.31401    0.42641
 71 O    -0.00235   -0.08204   -0.22370
 72 N     0.02500   -0.20427    0.13152
 73 N    -0.06316   -0.09372   -0.04896
 74 O     0.04299    0.53766   -0.45242
 75 H    -0.19617    0.13830    0.17944

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.581652    1.327201   24.575355    ( 0.0000,  0.0000,  0.0000)
  73 N      3.735406    1.399682   25.695943    ( 0.0000,  0.0000,  0.0000)
  74 O      3.397486    3.307001   26.115109    ( 0.0000,  0.0000,  0.0000)
  75 H      2.436024    3.144060   26.160338    ( 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  11:48:34  -2.58   +inf  -637.761777    3      1      
iter:   2  11:50:55  -2.47  -2.58  -640.414612    4      1      
iter:   3  11:53:14  -2.52  -1.89  -638.921317    3      1      
iter:   4  11:55:33  -3.05  -2.02  -637.795736    3      1      
iter:   5  11:57:54  -3.46  -2.60  -637.726277    3      1      
iter:   6  12:00:15  -4.08  -3.17  -637.711801    3      1      
iter:   7  12:02:35  -3.94  -3.40  -637.699224    3      1      
iter:   8  12:04:56  -4.72  -3.80  -637.701959    3      1      
iter:   9  12:07:17  -4.59  -3.74  -637.697558    3      1      
iter:  10  12:09:35  -4.74  -3.38  -637.701284    3      1      
iter:  11  12:11:53  -4.93  -3.63  -637.700487    3      1      
iter:  12  12:14:11  -5.26  -3.88  -637.698596    3      1      
iter:  13  12:16:29  -5.47  -4.00  -637.698793    3      1      
iter:  14  12:18:48  -5.59  -4.09  -637.698898    2      1      
iter:  15  12:21:06  -6.07  -4.39  -637.698534    2      1      
iter:  16  12:23:25  -6.19  -4.18  -637.699200    2      1      
iter:  17  12:25:43  -6.24  -4.54  -637.699482    2      1      
iter:  18  12:28:03  -6.72  -4.55  -637.699020    2      1      
iter:  19  12:30:24  -6.97  -4.63  -637.699111    2      1      
iter:  20  12:32:37  -7.22  -4.83  -637.699019    2      1      
iter:  21  12:34:49  -7.15  -4.74  -637.699374    2      1      
iter:  22  12:37:01  -7.42  -4.72  -637.699149    2      1      

Converged after 22 iterations.

Dipole moment: (-56.444152, -47.567954, -0.955804) |e|*Ang

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

Kinetic:       +214.078923
Potential:     -423.641713
External:        +0.000000
XC:            -440.452841
Entropy (-ST):   -1.322595
Local:          +12.977779
--------------------------
Free energy:   -638.360446
Extrapolated:  -637.699149

Fermi level: -5.77848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69028    0.06505
  0   319     -5.68500    0.06265
  0   320     -5.64915    0.04784
  0   321     -5.55564    0.02161

  1   318     -5.91647    0.35510
  1   319     -5.87860    0.32502
  1   320     -5.85306    0.30144
  1   321     -5.81955    0.26722



Forces in eV/Ang:
  0 O    -0.00045    0.00509    0.79889
  1 Mo    0.00090   -0.00373   -3.10645
  2 Mo   -0.00000    0.00269    2.36487
  3 O     2.46722    0.00145   -0.42244
  4 O    -2.46666    0.00075   -0.42256
  5 O     0.00088    0.01108    2.39014
  6 O    -0.00031    0.00432   -3.05700
  7 Mo    0.00115   -0.17762    0.01235
  8 Mo   -0.00483    0.04231   -0.47962
  9 O     2.59679    0.02816   -0.18887
 10 O    -2.59767    0.03036   -0.19357
 11 O     0.00025   -0.00205    2.28986
 12 O     0.00070    0.01211    0.01989
 13 Mo    0.01823   -0.08675   -0.00778
 14 Mo   -0.01237    0.03006    0.02350
 15 O     0.01801    0.00400   -0.02299
 16 O    -0.00791    0.00673   -0.01596
 17 O    -0.02071   -0.02560   -0.38348
 18 O     0.00995   -0.01623   -0.03235
 19 Mo   -0.05281    0.03785    0.19938
 20 Mo    0.03907   -0.17266    0.54742
 21 O     0.01633   -0.13033   -0.33956
 22 O     0.06834   -0.03082   -0.14838
 23 O     0.04331   -0.03593   -0.18502
 24 O     0.00155    0.00293    0.80444
 25 Mo   -0.00128   -0.03353   -3.12344
 26 Mo   -0.00005   -0.00361    2.36188
 27 O     2.46999   -0.00035   -0.42583
 28 O    -2.47003   -0.00098   -0.42562
 29 O     0.00037    0.03018    2.36712
 30 O    -0.00012   -0.01458   -3.02480
 31 Mo    0.00166    0.23422    0.09461
 32 Mo    0.00133   -0.02490   -0.39557
 33 O     2.62563   -0.01614   -0.23966
 34 O    -2.62829   -0.01469   -0.24279
 35 O    -0.00201    0.07115    2.22288
 36 O    -0.00027   -0.01550    0.07650
 37 Mo    0.02028    0.07862    0.19391
 38 Mo   -0.00983    0.00056   -0.01644
 39 O    -0.00938   -0.02459   -0.00942
 40 O     0.00626   -0.03210   -0.01013
 41 O    -0.02189   -0.32795    0.75413
 42 O     0.00421   -0.02086   -0.00594
 43 Mo    0.01006   -0.06182    0.07861
 44 Mo    0.04446    0.03761   -2.20454
 45 O    -0.12634    0.27320    0.17845
 46 O     0.08727    0.23831    0.25880
 47 O     0.01274   -0.02969   -0.06305
 48 O    -0.00117    0.00197    0.80217
 49 Mo   -0.00079   -0.00239   -3.11903
 50 Mo   -0.00037    0.00034    2.35021
 51 O     2.46008    0.00057   -0.42562
 52 O    -2.45974    0.00019   -0.42538
 53 O     0.00006    0.01993    2.37353
 54 O    -0.00026    0.01173   -3.02107
 55 Mo    0.00347   -0.02510    0.28900
 56 Mo   -0.00329   -0.06491   -0.24173
 57 O     2.60965    0.02383   -0.25243
 58 O    -2.61316    0.02485   -0.25791
 59 O    -0.00385   -0.03414    2.41900
 60 O    -0.00064   -0.02633    0.08666
 61 Mo    0.00848    0.19413   -0.01962
 62 Mo   -0.00758   -0.04818   -0.00980
 63 O    -0.02477    0.01630    0.00830
 64 O     0.02621    0.02747   -0.00002
 65 O    -0.00156   -0.03102    0.01306
 66 O     0.00588    0.00751   -0.00711
 67 Mo    0.02987    0.22638    0.25137
 68 Mo    0.02546    0.17074    0.24144
 69 O    -0.09764   -0.33666    0.51832
 70 O     0.06181   -0.31394    0.42720
 71 O    -0.00272   -0.08199   -0.22388
 72 N     0.02374   -0.16001    0.12825
 73 N    -0.07539   -0.10367   -0.00888
 74 O    -0.01420    0.52714   -0.43642
 75 H    -0.14921    0.15263    0.17179

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.582136    1.324592   24.574659    ( 0.0000,  0.0000,  0.0000)
  73 N      3.739979    1.400042   25.694419    ( 0.0000,  0.0000,  0.0000)
  74 O      3.371221    3.299054   26.126489    ( 0.0000,  0.0000,  0.0000)
  75 H      2.412936    3.116824   26.164163    ( 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  12:42:13  -2.59   +inf  -637.722526    4      1      
iter:   2  12:44:32  -2.70  -2.73  -638.436780    4      1      
iter:   3  12:46:50  -2.68  -2.20  -639.313784    3      1      
iter:   4  12:49:08  -3.13  -1.95  -637.759401    3      1      
iter:   5  12:51:26  -3.46  -2.69  -637.708970    3      1      
iter:   6  12:53:44  -4.08  -3.29  -637.698521    3      1      
iter:   7  12:56:03  -4.04  -3.49  -637.689996    3      1      
iter:   8  12:58:21  -4.85  -3.69  -637.690472    3      1      
iter:   9  13:00:39  -4.79  -3.91  -637.694806    3      1      
iter:  10  13:02:58  -4.75  -3.49  -637.688202    3      1      
iter:  11  13:05:16  -5.10  -3.96  -637.690933    3      1      
iter:  12  13:07:34  -5.23  -3.80  -637.688533    3      1      
iter:  13  13:09:53  -5.38  -4.06  -637.688361    2      1      
iter:  14  13:12:11  -5.92  -4.14  -637.688662    2      1      
iter:  15  13:14:29  -6.04  -4.33  -637.689286    2      1      
iter:  16  13:16:47  -6.16  -4.41  -637.688015    2      1      
iter:  17  13:19:05  -6.35  -3.99  -637.689072    2      1      
iter:  18  13:21:24  -6.52  -4.81  -637.689133    2      1      
iter:  19  13:23:46  -6.60  -4.80  -637.688645    2      1      
iter:  20  13:25:59  -6.93  -4.46  -637.689052    2      1      
iter:  21  13:28:11  -7.18  -4.84  -637.689123    2      1      
iter:  22  13:30:24  -7.62  -4.97  -637.689004    2      1      

Converged after 22 iterations.

Dipole moment: (-56.438971, -47.570482, -0.962046) |e|*Ang

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

Kinetic:       +214.120743
Potential:     -423.657422
External:        +0.000000
XC:            -440.462898
Entropy (-ST):   -1.322991
Local:          +12.972069
--------------------------
Free energy:   -638.350499
Extrapolated:  -637.689004

Fermi level: -5.78473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69660    0.06509
  0   319     -5.69124    0.06265
  0   320     -5.65529    0.04780
  0   321     -5.56184    0.02160

  1   318     -5.92264    0.35504
  1   319     -5.88477    0.32495
  1   320     -5.85946    0.30159
  1   321     -5.82575    0.26717



Forces in eV/Ang:
  0 O    -0.00043    0.00511    0.79861
  1 Mo    0.00097   -0.00381   -3.10714
  2 Mo   -0.00000    0.00268    2.36425
  3 O     2.46683    0.00147   -0.42261
  4 O    -2.46624    0.00071   -0.42276
  5 O     0.00088    0.01110    2.38993
  6 O    -0.00031    0.00433   -3.05750
  7 Mo    0.00108   -0.17762    0.01176
  8 Mo   -0.00480    0.04230   -0.48017
  9 O     2.59677    0.02806   -0.18924
 10 O    -2.59755    0.03040   -0.19393
 11 O     0.00025   -0.00205    2.28965
 12 O     0.00088    0.01220    0.01984
 13 Mo    0.01843   -0.08657   -0.00755
 14 Mo   -0.01249    0.03010    0.02382
 15 O     0.01818    0.00397   -0.02301
 16 O    -0.00801    0.00693   -0.01592
 17 O    -0.01997   -0.02446   -0.38617
 18 O     0.00990   -0.01623   -0.03158
 19 Mo   -0.05356    0.03751    0.19813
 20 Mo    0.03398   -0.17823    0.54680
 21 O     0.01926   -0.13322   -0.34523
 22 O     0.06749   -0.03103   -0.14755
 23 O     0.04393   -0.03540   -0.18383
 24 O     0.00165    0.00293    0.80412
 25 Mo   -0.00139   -0.03353   -3.12413
 26 Mo   -0.00006   -0.00361    2.36125
 27 O     2.46956   -0.00033   -0.42603
 28 O    -2.46961   -0.00099   -0.42581
 29 O     0.00036    0.03016    2.36693
 30 O    -0.00013   -0.01460   -3.02524
 31 Mo    0.00171    0.23425    0.09403
 32 Mo    0.00152   -0.02491   -0.39605
 33 O     2.62550   -0.01623   -0.24009
 34 O    -2.62830   -0.01461   -0.24321
 35 O    -0.00196    0.07121    2.22273
 36 O    -0.00029   -0.01558    0.07660
 37 Mo    0.01865    0.07878    0.19304
 38 Mo   -0.00980    0.00089   -0.01607
 39 O    -0.00903   -0.02468   -0.00939
 40 O     0.00621   -0.03224   -0.00998
 41 O    -0.02089   -0.33009    0.75776
 42 O     0.00396   -0.02062   -0.00571
 43 Mo    0.01205   -0.06188    0.07640
 44 Mo    0.03405    0.04228   -2.22338
 45 O    -0.12337    0.27263    0.18324
 46 O     0.08662    0.23803    0.25620
 47 O     0.01096   -0.03033   -0.06265
 48 O    -0.00129    0.00197    0.80185
 49 Mo   -0.00074   -0.00233   -3.11967
 50 Mo   -0.00037    0.00033    2.34957
 51 O     2.45965    0.00059   -0.42582
 52 O    -2.45931    0.00017   -0.42557
 53 O     0.00001    0.01991    2.37341
 54 O    -0.00027    0.01172   -3.02152
 55 Mo    0.00349   -0.02511    0.28850
 56 Mo   -0.00336   -0.06482   -0.24257
 57 O     2.60954    0.02380   -0.25279
 58 O    -2.61306    0.02490   -0.25827
 59 O    -0.00388   -0.03421    2.41893
 60 O    -0.00083   -0.02659    0.08704
 61 Mo    0.00873    0.19489   -0.01924
 62 Mo   -0.00767   -0.04851   -0.00970
 63 O    -0.02473    0.01615    0.00837
 64 O     0.02606    0.02769    0.00007
 65 O    -0.00145   -0.03146    0.01266
 66 O     0.00595    0.00710   -0.00663
 67 Mo    0.03314    0.22739    0.24982
 68 Mo    0.02560    0.17183    0.24121
 69 O    -0.09839   -0.33758    0.52014
 70 O     0.06145   -0.31388    0.42756
 71 O    -0.00295   -0.08204   -0.22426
 72 N     0.02574   -0.11461    0.12285
 73 N    -0.09705   -0.12125    0.03832
 74 O     0.02599    0.49459   -0.47458
 75 H    -0.15082    0.15632    0.17014

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.576286    1.316838   24.572637    ( 0.0000,  0.0000,  0.0000)
  73 N      3.740167    1.401887   25.690799    ( 0.0000,  0.0000,  0.0000)
  74 O      3.346785    3.286504   26.131279    ( 0.0000,  0.0000,  0.0000)
  75 H      2.395042    3.089567   26.170867    ( 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  13:35:33  -2.60   +inf  -637.805254    4      1      
iter:   2  13:37:51  -2.24  -2.47  -641.170919    36     1      
iter:   3  13:40:10  -2.16  -1.83  -642.543961    37     1      
iter:   4  13:42:29  -2.67  -1.73  -638.130184    3      1      
iter:   5  13:44:47  -2.95  -2.30  -637.740112    4      1      
iter:   6  13:47:06  -3.54  -3.01  -637.712025    3      1      
iter:   7  13:49:24  -3.23  -3.20  -637.698642    3      1      
iter:   8  13:51:43  -4.04  -3.02  -637.684782    3      1      
iter:   9  13:54:02  -4.18  -3.58  -637.677755    3      1      
iter:  10  13:56:21  -4.65  -3.70  -637.685525    3      1      
iter:  11  13:58:41  -4.75  -3.48  -637.679392    3      1      
iter:  12  14:01:00  -4.70  -3.73  -637.681030    3      1      
iter:  13  14:03:20  -4.93  -3.80  -637.678822    2      1      
iter:  14  14:05:39  -5.27  -4.11  -637.681997    2      1      
iter:  15  14:07:58  -5.52  -3.69  -637.679419    2      1      
iter:  16  14:10:16  -5.69  -4.26  -637.678589    2      1      
iter:  17  14:12:34  -6.00  -4.22  -637.678883    2      1      
iter:  18  14:14:52  -6.20  -4.41  -637.678883    2      1      
iter:  19  14:17:11  -6.38  -4.44  -637.679292    2      1      
iter:  20  14:19:29  -6.57  -4.66  -637.679641    2      1      
iter:  21  14:21:48  -6.67  -4.34  -637.678469    2      1      
iter:  22  14:24:07  -6.90  -4.17  -637.678806    2      1      
iter:  23  14:26:19  -6.96  -4.56  -637.679221    2      1      
iter:  24  14:28:32  -7.39  -4.93  -637.679214    2      1      
iter:  25  14:30:44  -7.62  -4.99  -637.679095    2      1      

Converged after 25 iterations.

Dipole moment: (-56.435348, -47.572424, -0.961877) |e|*Ang

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

Kinetic:       +214.413476
Potential:     -423.858734
External:        +0.000000
XC:            -440.549731
Entropy (-ST):   -1.322320
Local:          +12.977053
--------------------------
Free energy:   -638.340255
Extrapolated:  -637.679095

Fermi level: -5.78449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69634    0.06508
  0   319     -5.69101    0.06266
  0   320     -5.65509    0.04782
  0   321     -5.56155    0.02159

  1   318     -5.92221    0.35490
  1   319     -5.88454    0.32495
  1   320     -5.85926    0.30164
  1   321     -5.82546    0.26712



Forces in eV/Ang:
  0 O    -0.00036    0.00513    0.79908
  1 Mo    0.00103   -0.00377   -3.10738
  2 Mo   -0.00002    0.00268    2.36434
  3 O     2.46709    0.00151   -0.42274
  4 O    -2.46644    0.00068   -0.42293
  5 O     0.00087    0.01113    2.38975
  6 O    -0.00032    0.00431   -3.05761
  7 Mo    0.00105   -0.17762    0.01174
  8 Mo   -0.00457    0.04225   -0.48011
  9 O     2.59692    0.02794   -0.18928
 10 O    -2.59769    0.03045   -0.19396
 11 O     0.00028   -0.00205    2.28956
 12 O     0.00123    0.01222    0.01976
 13 Mo    0.01747   -0.08663   -0.00699
 14 Mo   -0.01258    0.02996    0.02397
 15 O     0.01837    0.00383   -0.02336
 16 O    -0.00793    0.00736   -0.01605
 17 O    -0.01569   -0.01900   -0.39346
 18 O     0.00981   -0.01643   -0.03160
 19 Mo   -0.05269    0.03716    0.19829
 20 Mo    0.01707   -0.19876    0.54842
 21 O     0.02193   -0.13590   -0.35247
 22 O     0.06486   -0.03417   -0.15321
 23 O     0.04458   -0.03537   -0.18371
 24 O     0.00176    0.00294    0.80464
 25 Mo   -0.00153   -0.03362   -3.12437
 26 Mo   -0.00005   -0.00359    2.36130
 27 O     2.46979   -0.00031   -0.42619
 28 O    -2.46985   -0.00101   -0.42596
 29 O     0.00035    0.03015    2.36661
 30 O    -0.00016   -0.01464   -3.02531
 31 Mo    0.00181    0.23429    0.09404
 32 Mo    0.00163   -0.02493   -0.39582
 33 O     2.62550   -0.01639   -0.24019
 34 O    -2.62848   -0.01445   -0.24328
 35 O    -0.00189    0.07121    2.22275
 36 O    -0.00036   -0.01560    0.07656
 37 Mo    0.01545    0.07941    0.19176
 38 Mo   -0.00976    0.00119   -0.01609
 39 O    -0.00851   -0.02460   -0.00954
 40 O     0.00626   -0.03255   -0.00987
 41 O    -0.01986   -0.33250    0.76176
 42 O     0.00346   -0.02056   -0.00542
 43 Mo    0.01656   -0.06113    0.07608
 44 Mo    0.02249    0.04324   -2.24021
 45 O    -0.12360    0.27035    0.19107
 46 O     0.08598    0.23977    0.25005
 47 O     0.00881   -0.03026   -0.06252
 48 O    -0.00144    0.00196    0.80233
 49 Mo   -0.00062   -0.00226   -3.11990
 50 Mo   -0.00038    0.00032    2.34961
 51 O     2.45986    0.00062   -0.42598
 52 O    -2.45954    0.00015   -0.42573
 53 O    -0.00007    0.01988    2.37319
 54 O    -0.00030    0.01175   -3.02161
 55 Mo    0.00353   -0.02512    0.28855
 56 Mo   -0.00339   -0.06472   -0.24286
 57 O     2.60965    0.02376   -0.25287
 58 O    -2.61310    0.02497   -0.25825
 59 O    -0.00388   -0.03422    2.41905
 60 O    -0.00104   -0.02628    0.08767
 61 Mo    0.00934    0.19575   -0.01925
 62 Mo   -0.00783   -0.04868   -0.00976
 63 O    -0.02453    0.01592    0.00832
 64 O     0.02595    0.02797   -0.00000
 65 O    -0.00129   -0.03263    0.01248
 66 O     0.00589    0.00697   -0.00629
 67 Mo    0.03648    0.22737    0.24907
 68 Mo    0.02517    0.17649    0.24028
 69 O    -0.09890   -0.33843    0.52198
 70 O     0.06096   -0.31395    0.42804
 71 O    -0.00305   -0.08214   -0.22477
 72 N     0.04659   -0.07704    0.04457
 73 N    -0.09471   -0.15724    0.12710
 74 O     0.15553    0.49779   -0.44085
 75 H    -0.31919    0.13704    0.17129

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.575772    1.313990   24.570806    ( 0.0000,  0.0000,  0.0000)
  73 N      3.742933    1.401312   25.688462    ( 0.0000,  0.0000,  0.0000)
  74 O      3.321503    3.275603   26.139492    ( 0.0000,  0.0000,  0.0000)
  75 H      2.371827    3.064288   26.176716    ( 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  14:35:54  -2.65   +inf  -637.719960    4      1      
iter:   2  14:38:13  -2.56  -2.63  -639.241861    4      1      
iter:   3  14:40:32  -2.53  -2.02  -639.582241    3      1      
iter:   4  14:42:50  -3.04  -1.92  -637.783318    3      1      
iter:   5  14:45:08  -3.39  -2.58  -637.696658    3      1      
iter:   6  14:47:26  -4.01  -3.22  -637.683229    3      1      
iter:   7  14:49:45  -3.86  -3.40  -637.670862    3      1      
iter:   8  14:52:04  -4.67  -3.62  -637.672081    3      1      
iter:   9  14:54:23  -4.70  -3.85  -637.675786    3      1      
iter:  10  14:56:42  -4.68  -3.47  -637.667320    2      1      
iter:  11  14:59:01  -4.92  -3.52  -637.671048    3      1      
iter:  12  15:01:19  -5.26  -3.88  -637.669898    2      1      
iter:  13  15:03:37  -5.51  -4.12  -637.670900    2      1      
iter:  14  15:05:56  -5.49  -4.01  -637.668648    3      1      
iter:  15  15:08:15  -5.97  -3.93  -637.669761    2      1      
iter:  16  15:10:34  -6.26  -4.36  -637.669327    2      1      
iter:  17  15:12:53  -6.22  -4.27  -637.669479    2      1      
iter:  18  15:15:12  -6.31  -4.39  -637.670016    2      1      
iter:  19  15:17:32  -7.06  -4.62  -637.669938    2      1      
iter:  20  15:19:53  -7.04  -4.83  -637.669691    2      1      
iter:  21  15:22:12  -7.21  -4.78  -637.669977    2      1      
iter:  22  15:24:31  -7.35  -4.83  -637.669925    2      1      
iter:  23  15:26:44  -7.59  -5.08  -637.669866    2      1      

Converged after 23 iterations.

Dipole moment: (-56.431185, -47.574056, -0.964142) |e|*Ang

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

Kinetic:       +214.453089
Potential:     -423.877742
External:        +0.000000
XC:            -440.556964
Entropy (-ST):   -1.322378
Local:          +12.972941
--------------------------
Free energy:   -638.331055
Extrapolated:  -637.669866

Fermi level: -5.78664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69844    0.06506
  0   319     -5.69318    0.06267
  0   320     -5.65722    0.04781
  0   321     -5.56367    0.02158

  1   318     -5.92417    0.35477
  1   319     -5.88663    0.32491
  1   320     -5.86152    0.30175
  1   321     -5.82755    0.26705



Forces in eV/Ang:
  0 O    -0.00034    0.00514    0.79898
  1 Mo    0.00112   -0.00382   -3.10723
  2 Mo   -0.00002    0.00267    2.36448
  3 O     2.46703    0.00154   -0.42250
  4 O    -2.46634    0.00065   -0.42271
  5 O     0.00088    0.01116    2.38991
  6 O    -0.00032    0.00431   -3.05737
  7 Mo    0.00099   -0.17761    0.01199
  8 Mo   -0.00453    0.04225   -0.47980
  9 O     2.59688    0.02782   -0.18910
 10 O    -2.59756    0.03051   -0.19378
 11 O     0.00028   -0.00206    2.28954
 12 O     0.00143    0.01232    0.01962
 13 Mo    0.01749   -0.08617   -0.00658
 14 Mo   -0.01262    0.02999    0.02359
 15 O     0.01848    0.00382   -0.02351
 16 O    -0.00796    0.00760   -0.01617
 17 O    -0.01473   -0.01831   -0.40041
 18 O     0.00978   -0.01658   -0.03153
 19 Mo   -0.05374    0.03684    0.19769
 20 Mo    0.01185   -0.20477    0.54835
 21 O     0.02615   -0.13961   -0.35901
 22 O     0.06272   -0.03589   -0.15428
 23 O     0.04371   -0.03478   -0.18211
 24 O     0.00187    0.00293    0.80453
 25 Mo   -0.00166   -0.03363   -3.12422
 26 Mo   -0.00006   -0.00358    2.36142
 27 O     2.46968   -0.00029   -0.42597
 28 O    -2.46976   -0.00102   -0.42573
 29 O     0.00034    0.03013    2.36676
 30 O    -0.00016   -0.01468   -3.02501
 31 Mo    0.00188    0.23430    0.09433
 32 Mo    0.00182   -0.02498   -0.39556
 33 O     2.62533   -0.01649   -0.24005
 34 O    -2.62846   -0.01436   -0.24313
 35 O    -0.00183    0.07121    2.22267
 36 O    -0.00037   -0.01572    0.07652
 37 Mo    0.01348    0.07955    0.19094
 38 Mo   -0.00964    0.00149   -0.01642
 39 O    -0.00820   -0.02473   -0.00972
 40 O     0.00632   -0.03278   -0.00997
 41 O    -0.01890   -0.33414    0.76489
 42 O     0.00326   -0.02047   -0.00581
 43 Mo    0.01830   -0.06079    0.07561
 44 Mo    0.01291    0.04585   -2.25816
 45 O    -0.12074    0.26992    0.19626
 46 O     0.08541    0.24073    0.24624
 47 O     0.00669   -0.03120   -0.06073
 48 O    -0.00157    0.00196    0.80220
 49 Mo   -0.00056   -0.00220   -3.11970
 50 Mo   -0.00039    0.00030    2.34973
 51 O     2.45975    0.00064   -0.42577
 52 O    -2.45944    0.00013   -0.42551
 53 O    -0.00013    0.01986    2.37341
 54 O    -0.00031    0.01177   -3.02131
 55 Mo    0.00356   -0.02513    0.28883
 56 Mo   -0.00346   -0.06462   -0.24300
 57 O     2.60951    0.02371   -0.25273
 58 O    -2.61295    0.02503   -0.25809
 59 O    -0.00391   -0.03422    2.41902
 60 O    -0.00127   -0.02645    0.08794
 61 Mo    0.00963    0.19644   -0.01902
 62 Mo   -0.00785   -0.04896   -0.01013
 63 O    -0.02459    0.01575    0.00823
 64 O     0.02591    0.02824   -0.00010
 65 O    -0.00128   -0.03339    0.01198
 66 O     0.00603    0.00674   -0.00663
 67 Mo    0.03939    0.22771    0.24830
 68 Mo    0.02553    0.17858    0.23911
 69 O    -0.09940   -0.33907    0.52398
 70 O     0.06051   -0.31403    0.42867
 71 O    -0.00358   -0.08168   -0.22394
 72 N     0.05565   -0.05151    0.03676
 73 N    -0.08793   -0.17447    0.13673
 74 O     0.13997    0.47021   -0.47265
 75 H    -0.28578    0.14558    0.15981

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.576376    1.311900   24.568456    ( 0.0000,  0.0000,  0.0000)
  73 N      3.746245    1.399673   25.685795    ( 0.0000,  0.0000,  0.0000)
  74 O      3.295994    3.263841   26.146960    ( 0.0000,  0.0000,  0.0000)
  75 H      2.347938    3.041953   26.183433    ( 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  15:31:54  -2.67   +inf  -637.735895    4      1      
iter:   2  15:34:12  -2.44  -2.56  -639.948858    36     1      
iter:   3  15:36:30  -2.41  -1.93  -640.145306    3      1      
iter:   4  15:38:49  -2.92  -1.87  -637.835119    3      1      
iter:   5  15:41:08  -3.27  -2.48  -637.695758    3      1      
iter:   6  15:43:27  -3.88  -3.17  -637.679020    3      1      
iter:   7  15:45:46  -3.65  -3.32  -637.663006    3      1      
iter:   8  15:48:05  -4.46  -3.44  -637.663552    3      1      
iter:   9  15:50:23  -4.70  -3.79  -637.663627    2      1      
iter:  10  15:52:40  -4.65  -3.70  -637.658830    3      1      
iter:  11  15:54:59  -5.01  -3.62  -637.663165    3      1      
iter:  12  15:57:17  -5.24  -3.75  -637.660980    3      1      
iter:  13  15:59:23  -5.43  -4.03  -637.661156    3      1      
iter:  14  16:01:30  -5.49  -4.11  -637.661032    2      1      
iter:  15  16:03:37  -5.87  -4.45  -637.660374    2      1      
iter:  16  16:05:44  -6.16  -4.25  -637.660788    2      1      
iter:  17  16:07:51  -6.39  -4.53  -637.660855    2      1      
iter:  18  16:09:57  -6.57  -4.64  -637.660922    2      1      
iter:  19  16:12:04  -6.94  -4.88  -637.660844    2      1      
iter:  20  16:14:11  -7.08  -4.80  -637.660916    2      1      
iter:  21  16:16:12  -7.26  -5.06  -637.661075    2      1      
iter:  22  16:18:13  -7.42  -4.89  -637.660642    2      1      

Converged after 22 iterations.

Dipole moment: (-56.427450, -47.575810, -0.965633) |e|*Ang

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

Kinetic:       +214.483444
Potential:     -423.890191
External:        +0.000000
XC:            -440.567154
Entropy (-ST):   -1.323174
Local:          +12.974846
--------------------------
Free energy:   -638.322229
Extrapolated:  -637.660642

Fermi level: -5.78746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69903    0.06495
  0   319     -5.69420    0.06275
  0   320     -5.65877    0.04808
  0   321     -5.56451    0.02159

  1   318     -5.92461    0.35449
  1   319     -5.88785    0.32526
  1   320     -5.86220    0.30160
  1   321     -5.82844    0.26712



Forces in eV/Ang:
  0 O    -0.00032    0.00514    0.79844
  1 Mo    0.00122   -0.00388   -3.10646
  2 Mo   -0.00002    0.00266    2.36573
  3 O     2.46855    0.00158   -0.42206
  4 O    -2.46782    0.00062   -0.42229
  5 O     0.00088    0.01114    2.39089
  6 O    -0.00032    0.00431   -3.05640
  7 Mo    0.00092   -0.17753    0.01312
  8 Mo   -0.00452    0.04230   -0.47825
  9 O     2.59718    0.02765   -0.18853
 10 O    -2.59774    0.03056   -0.19319
 11 O     0.00027   -0.00208    2.28961
 12 O     0.00160    0.01227    0.01995
 13 Mo    0.01785   -0.08538   -0.00492
 14 Mo   -0.01273    0.02997    0.02487
 15 O     0.01839    0.00383   -0.02337
 16 O    -0.00784    0.00783   -0.01598
 17 O    -0.01402   -0.01857   -0.40789
 18 O     0.00976   -0.01674   -0.03121
 19 Mo   -0.05491    0.03558    0.19747
 20 Mo    0.00757   -0.20858    0.54685
 21 O     0.02962   -0.14520   -0.36502
 22 O     0.06190   -0.03803   -0.15250
 23 O     0.04339   -0.03457   -0.18183
 24 O     0.00201    0.00291    0.80397
 25 Mo   -0.00180   -0.03364   -3.12344
 26 Mo   -0.00007   -0.00355    2.36263
 27 O     2.47117   -0.00027   -0.42556
 28 O    -2.47127   -0.00104   -0.42530
 29 O     0.00034    0.03015    2.36772
 30 O    -0.00016   -0.01477   -3.02394
 31 Mo    0.00193    0.23422    0.09546
 32 Mo    0.00205   -0.02507   -0.39419
 33 O     2.62549   -0.01657   -0.23954
 34 O    -2.62877   -0.01423   -0.24260
 35 O    -0.00180    0.07118    2.22277
 36 O    -0.00046   -0.01568    0.07678
 37 Mo    0.01173    0.07968    0.19145
 38 Mo   -0.00959    0.00163   -0.01473
 39 O    -0.00809   -0.02488   -0.00955
 40 O     0.00654   -0.03297   -0.00974
 41 O    -0.01792   -0.33577    0.76864
 42 O     0.00306   -0.02037   -0.00606
 43 Mo    0.01942   -0.06063    0.07467
 44 Mo    0.00375    0.04866   -2.27489
 45 O    -0.11725    0.27163    0.20067
 46 O     0.08555    0.24223    0.24320
 47 O     0.00428   -0.03102   -0.06050
 48 O    -0.00172    0.00198    0.80163
 49 Mo   -0.00051   -0.00214   -3.11887
 50 Mo   -0.00040    0.00028    2.35094
 51 O     2.46123    0.00067   -0.42534
 52 O    -2.46092    0.00010   -0.42508
 53 O    -0.00018    0.01985    2.37443
 54 O    -0.00032    0.01186   -3.02025
 55 Mo    0.00358   -0.02511    0.28988
 56 Mo   -0.00356   -0.06450   -0.24198
 57 O     2.60969    0.02365   -0.25215
 58 O    -2.61314    0.02511   -0.25752
 59 O    -0.00393   -0.03418    2.41914
 60 O    -0.00145   -0.02676    0.08831
 61 Mo    0.01001    0.19685   -0.01787
 62 Mo   -0.00793   -0.04906   -0.00830
 63 O    -0.02490    0.01563    0.00822
 64 O     0.02605    0.02858   -0.00009
 65 O    -0.00118   -0.03385    0.01262
 66 O     0.00625    0.00648   -0.00677
 67 Mo    0.04200    0.22876    0.24753
 68 Mo    0.02648    0.18049    0.23684
 69 O    -0.10071   -0.33964    0.52743
 70 O     0.06089   -0.31390    0.43091
 71 O    -0.00387   -0.08229   -0.22389
 72 N     0.05703   -0.02279    0.03589
 73 N    -0.06951   -0.19637    0.14704
 74 O     0.08805    0.44696   -0.44473
 75 H    -0.24700    0.14278    0.15406

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.576907    1.310790   24.565773    ( 0.0000,  0.0000,  0.0000)
  73 N      3.749196    1.396065   25.683065    ( 0.0000,  0.0000,  0.0000)
  74 O      3.270240    3.250098   26.152128    ( 0.0000,  0.0000,  0.0000)
  75 H      2.323708    3.022655   26.191989    ( 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  16:27:13  -2.65   +inf  -637.728578    4      1      
iter:   2  16:29:20  -2.76  -2.61  -638.083872    3      1      
iter:   3  16:31:27  -2.79  -2.22  -638.714354    3      1      
iter:   4  16:33:34  -3.03  -2.12  -637.697769    3      1      
iter:   5  16:35:41  -3.74  -2.75  -637.666475    3      1      
iter:   6  16:37:47  -4.23  -3.31  -637.659747    3      1      
iter:   7  16:39:54  -4.57  -3.55  -637.654607    2      1      
iter:   8  16:41:59  -4.95  -3.86  -637.655574    2      1      
iter:   9  16:44:06  -4.90  -3.83  -637.652099    3      1      
iter:  10  16:46:13  -4.95  -3.51  -637.657623    3      1      
iter:  11  16:48:20  -4.94  -3.63  -637.653804    2      1      
iter:  12  16:50:27  -5.54  -4.03  -637.654392    2      1      
iter:  13  16:52:34  -5.67  -4.19  -637.652596    2      1      
iter:  14  16:54:41  -5.76  -3.77  -637.654188    2      1      
iter:  15  16:56:49  -6.14  -4.43  -637.653996    2      1      
iter:  16  16:58:56  -6.50  -4.39  -637.654226    2      1      
iter:  17  17:01:03  -6.40  -4.71  -637.654241    2      1      
iter:  18  17:03:10  -6.75  -4.76  -637.654565    2      1      
iter:  19  17:05:17  -7.29  -4.64  -637.654414    2      1      
iter:  20  17:07:22  -7.48  -4.92  -637.654389    2      1      

Converged after 20 iterations.

Dipole moment: (-56.424060, -47.577076, -0.962826) |e|*Ang

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

Kinetic:       +214.564396
Potential:     -423.944343
External:        +0.000000
XC:            -440.588258
Entropy (-ST):   -1.322559
Local:          +12.975096
--------------------------
Free energy:   -638.315669
Extrapolated:  -637.654389

Fermi level: -5.78554

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69740    0.06508
  0   319     -5.69214    0.06269
  0   320     -5.65596    0.04775
  0   321     -5.56252    0.02157

  1   318     -5.92269    0.35450
  1   319     -5.88546    0.32484
  1   320     -5.86071    0.30202
  1   321     -5.82627    0.26686



Forces in eV/Ang:
  0 O    -0.00030    0.00516    0.79945
  1 Mo    0.00133   -0.00394   -3.10795
  2 Mo   -0.00001    0.00266    2.36377
  3 O     2.46666    0.00160   -0.42293
  4 O    -2.46588    0.00058   -0.42319
  5 O     0.00089    0.01121    2.38931
  6 O    -0.00032    0.00434   -3.05763
  7 Mo    0.00085   -0.17760    0.01164
  8 Mo   -0.00451    0.04226   -0.47953
  9 O     2.59681    0.02751   -0.18929
 10 O    -2.59724    0.03064   -0.19394
 11 O     0.00027   -0.00203    2.28936
 12 O     0.00182    0.01266    0.01877
 13 Mo    0.01829   -0.08468   -0.00543
 14 Mo   -0.01286    0.03019    0.02377
 15 O     0.01888    0.00370   -0.02405
 16 O    -0.00833    0.00793   -0.01658
 17 O    -0.01339   -0.02065   -0.41648
 18 O     0.00976   -0.01673   -0.03129
 19 Mo   -0.05586    0.03552    0.19574
 20 Mo    0.00305   -0.20731    0.54484
 21 O     0.03489   -0.15009   -0.37301
 22 O     0.05935   -0.03913   -0.15236
 23 O     0.04349   -0.03389   -0.17917
 24 O     0.00215    0.00292    0.80496
 25 Mo   -0.00195   -0.03361   -3.12491
 26 Mo   -0.00007   -0.00357    2.36065
 27 O     2.46924   -0.00024   -0.42645
 28 O    -2.46935   -0.00104   -0.42617
 29 O     0.00033    0.03009    2.36615
 30 O    -0.00017   -0.01472   -3.02513
 31 Mo    0.00199    0.23433    0.09401
 32 Mo    0.00232   -0.02507   -0.39560
 33 O     2.62500   -0.01667   -0.24033
 34 O    -2.62843   -0.01413   -0.24339
 35 O    -0.00174    0.07118    2.22249
 36 O    -0.00048   -0.01611    0.07633
 37 Mo    0.00999    0.08011    0.19028
 38 Mo   -0.00953    0.00176   -0.01654
 39 O    -0.00741   -0.02488   -0.01019
 40 O     0.00622   -0.03297   -0.01034
 41 O    -0.01687   -0.33658    0.77111
 42 O     0.00294   -0.02021   -0.00557
 43 Mo    0.02075   -0.05979    0.07351
 44 Mo   -0.00568    0.04879   -2.29146
 45 O    -0.11282    0.27224    0.20355
 46 O     0.08543    0.24253    0.23957
 47 O     0.00239   -0.03250   -0.05844
 48 O    -0.00188    0.00197    0.80261
 49 Mo   -0.00045   -0.00212   -3.12030
 50 Mo   -0.00041    0.00029    2.34894
 51 O     2.45928    0.00070   -0.42625
 52 O    -2.45898    0.00008   -0.42599
 53 O    -0.00023    0.01985    2.37290
 54 O    -0.00032    0.01178   -3.02144
 55 Mo    0.00361   -0.02513    0.28849
 56 Mo   -0.00369   -0.06445   -0.24350
 57 O     2.60929    0.02358   -0.25291
 58 O    -2.61275    0.02518   -0.25829
 59 O    -0.00398   -0.03425    2.41894
 60 O    -0.00168   -0.02694    0.08805
 61 Mo    0.01038    0.19750   -0.01871
 62 Mo   -0.00796   -0.04936   -0.01029
 63 O    -0.02427    0.01531    0.00804
 64 O     0.02527    0.02875   -0.00026
 65 O    -0.00100   -0.03452    0.01118
 66 O     0.00636    0.00601   -0.00655
 67 Mo    0.04467    0.22898    0.24367
 68 Mo    0.02755    0.18287    0.23771
 69 O    -0.09978   -0.34053    0.52897
 70 O     0.05899   -0.31439    0.43144
 71 O    -0.00407   -0.08108   -0.22154
 72 N     0.05984   -0.01081    0.04172
 73 N    -0.06438   -0.20917    0.14903
 74 O     0.09908    0.45072   -0.45739
 75 H    -0.25001    0.12681    0.14398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.577113    1.312662   24.563650    ( 0.0000,  0.0000,  0.0000)
  73 N      3.750139    1.389288   25.681776    ( 0.0000,  0.0000,  0.0000)
  74 O      3.250480    3.234871   26.151269    ( 0.0000,  0.0000,  0.0000)
  75 H      2.302172    3.009499   26.201258    ( 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  17:17:55  -2.75   +inf  -637.735805    3      1      
iter:   2  17:20:01  -2.39  -2.52  -640.916399    4      1      
iter:   3  17:22:08  -2.44  -1.85  -639.184356    3      1      
iter:   4  17:24:14  -3.02  -1.97  -637.781709    3      1      
iter:   5  17:26:20  -3.40  -2.52  -637.680765    3      1      
iter:   6  17:28:26  -4.01  -3.16  -637.665313    3      1      
iter:   7  17:30:32  -3.81  -3.36  -637.650381    3      1      
iter:   8  17:32:38  -4.59  -3.70  -637.653970    3      1      
iter:   9  17:34:45  -4.59  -3.71  -637.648262    2      1      
iter:  10  17:36:51  -4.93  -3.38  -637.653552    3      1      
iter:  11  17:38:57  -5.03  -3.58  -637.651918    3      1      
iter:  12  17:41:03  -5.23  -3.86  -637.650155    2      1      
iter:  13  17:43:09  -5.49  -4.14  -637.650833    3      1      
iter:  14  17:45:16  -5.64  -4.20  -637.650567    2      1      
iter:  15  17:47:22  -5.84  -4.49  -637.650005    2      1      
iter:  16  17:49:30  -6.28  -4.35  -637.650538    2      1      
iter:  17  17:51:38  -6.65  -4.45  -637.650385    2      1      
iter:  18  17:53:45  -6.59  -4.63  -637.650362    2      1      
iter:  19  17:55:52  -6.92  -4.81  -637.650414    2      1      
iter:  20  17:57:53  -6.99  -4.91  -637.650366    2      1      
iter:  21  17:59:53  -7.20  -5.02  -637.650538    2      1      
iter:  22  18:01:53  -7.58  -5.02  -637.650338    1      1      

Converged after 22 iterations.

Dipole moment: (-56.422400, -47.577287, -0.955531) |e|*Ang

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

Kinetic:       +214.581684
Potential:     -423.951846
External:        +0.000000
XC:            -440.589909
Entropy (-ST):   -1.322873
Local:          +12.971169
--------------------------
Free energy:   -638.311774
Extrapolated:  -637.650338

Fermi level: -5.77810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.68983    0.06503
  0   319     -5.68486    0.06277
  0   320     -5.64895    0.04791
  0   321     -5.55512    0.02158

  1   318     -5.91496    0.35429
  1   319     -5.87829    0.32508
  1   320     -5.85322    0.30198
  1   321     -5.81871    0.26673



Forces in eV/Ang:
  0 O    -0.00030    0.00515    0.79878
  1 Mo    0.00144   -0.00398   -3.10670
  2 Mo   -0.00001    0.00266    2.36500
  3 O     2.46770    0.00164   -0.42225
  4 O    -2.46690    0.00056   -0.42254
  5 O     0.00090    0.01119    2.39008
  6 O    -0.00032    0.00434   -3.05724
  7 Mo    0.00078   -0.17748    0.01240
  8 Mo   -0.00456    0.04231   -0.47855
  9 O     2.59717    0.02736   -0.18883
 10 O    -2.59747    0.03072   -0.19346
 11 O     0.00027   -0.00209    2.28955
 12 O     0.00196    0.01265    0.01887
 13 Mo    0.01891   -0.08413   -0.00395
 14 Mo   -0.01291    0.03023    0.02461
 15 O     0.01893    0.00377   -0.02395
 16 O    -0.00840    0.00813   -0.01647
 17 O    -0.01312   -0.02542   -0.42195
 18 O     0.00973   -0.01671   -0.03102
 19 Mo   -0.05680    0.03572    0.19466
 20 Mo    0.00031   -0.19904    0.55264
 21 O     0.03792   -0.15547   -0.37866
 22 O     0.05865   -0.04110   -0.15098
 23 O     0.04269   -0.03346   -0.17888
 24 O     0.00228    0.00290    0.80427
 25 Mo   -0.00209   -0.03357   -3.12364
 26 Mo   -0.00008   -0.00355    2.36183
 27 O     2.47025   -0.00022   -0.42580
 28 O    -2.47038   -0.00106   -0.42550
 29 O     0.00034    0.03010    2.36700
 30 O    -0.00016   -0.01479   -3.02471
 31 Mo    0.00203    0.23423    0.09472
 32 Mo    0.00255   -0.02510   -0.39504
 33 O     2.62529   -0.01673   -0.23991
 34 O    -2.62882   -0.01401   -0.24296
 35 O    -0.00169    0.07123    2.22280
 36 O    -0.00044   -0.01617    0.07668
 37 Mo    0.00842    0.08022    0.19207
 38 Mo   -0.00941    0.00225   -0.01588
 39 O    -0.00731   -0.02505   -0.01020
 40 O     0.00640   -0.03312   -0.01034
 41 O    -0.01590   -0.33585    0.77448
 42 O     0.00282   -0.02014   -0.00544
 43 Mo    0.02131   -0.06054    0.07365
 44 Mo   -0.01345    0.04682   -2.30498
 45 O    -0.10961    0.27523    0.20422
 46 O     0.08775    0.24500    0.23478
 47 O     0.00084   -0.03340   -0.05702
 48 O    -0.00201    0.00198    0.80193
 49 Mo   -0.00042   -0.00212   -3.11902
 50 Mo   -0.00042    0.00027    2.35012
 51 O     2.46030    0.00071   -0.42561
 52 O    -2.46000    0.00005   -0.42534
 53 O    -0.00029    0.01986    2.37370
 54 O    -0.00032    0.01184   -3.02103
 55 Mo    0.00365   -0.02516    0.28928
 56 Mo   -0.00379   -0.06444   -0.24284
 57 O     2.60958    0.02350   -0.25241
 58 O    -2.61308    0.02522   -0.25781
 59 O    -0.00401   -0.03424    2.41928
 60 O    -0.00194   -0.02731    0.08812
 61 Mo    0.01063    0.19772   -0.01783
 62 Mo   -0.00795   -0.04986   -0.00933
 63 O    -0.02466    0.01515    0.00800
 64 O     0.02544    0.02903   -0.00023
 65 O    -0.00108   -0.03469    0.01204
 66 O     0.00656    0.00567   -0.00701
 67 Mo    0.04663    0.22941    0.24044
 68 Mo    0.02865    0.18444    0.23353
 69 O    -0.10000   -0.34087    0.53130
 70 O     0.05857   -0.31447    0.43321
 71 O    -0.00428   -0.08064   -0.22054
 72 N     0.07614   -0.05869    0.05330
 73 N    -0.09188   -0.15631    0.11905
 74 O     0.06351    0.45489   -0.35987
 75 H    -0.16869    0.11925    0.13611

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.576181    1.315188   24.565230    ( 0.0000,  0.0000,  0.0000)
  73 N      3.749577    1.385281   25.683859    ( 0.0000,  0.0000,  0.0000)
  74 O      3.256758    3.232399   26.145925    ( 0.0000,  0.0000,  0.0000)
  75 H      2.304222    3.024042   26.205144    ( 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  18:12:17  -3.28   +inf  -637.714370    3      1      
iter:   2  18:14:24  -3.05  -2.81  -638.736221    3      1      
iter:   3  18:16:30  -3.43  -2.03  -637.656087    3      1      
iter:   4  18:18:36  -3.88  -3.44  -637.663599    3      1      
iter:   5  18:20:42  -4.43  -3.39  -637.658418    3      1      
iter:   6  18:22:49  -4.81  -3.61  -637.654884    2      1      
iter:   7  18:24:55  -5.13  -4.06  -637.654084    3      1      
iter:   8  18:27:02  -5.36  -4.19  -637.654604    2      1      
iter:   9  18:29:08  -5.35  -4.30  -637.654792    2      1      
iter:  10  18:31:15  -5.93  -4.13  -637.653386    2      1      
iter:  11  18:33:22  -6.00  -4.23  -637.654472    2      1      
iter:  12  18:35:28  -6.14  -4.25  -637.653654    2      1      
iter:  13  18:37:34  -6.26  -4.14  -637.654174    2      1      
iter:  14  18:39:41  -6.63  -4.68  -637.654068    2      1      
iter:  15  18:41:47  -6.69  -4.88  -637.653896    2      1      
iter:  16  18:43:54  -7.17  -4.95  -637.654067    2      1      
iter:  17  18:46:00  -7.21  -4.99  -637.653937    2      1      
iter:  18  18:48:07  -7.34  -5.13  -637.654036    2      1      
iter:  19  18:50:13  -7.75  -5.23  -637.653960    2      1      

Converged after 19 iterations.

Dipole moment: (-56.425459, -47.575907, -0.947200) |e|*Ang

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

Kinetic:       +214.501509
Potential:     -423.896952
External:        +0.000000
XC:            -440.574796
Entropy (-ST):   -1.322588
Local:          +12.977573
--------------------------
Free energy:   -638.315254
Extrapolated:  -637.653960

Fermi level: -5.77021

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.68197    0.06504
  0   319     -5.67696    0.06276
  0   320     -5.64091    0.04785
  0   321     -5.54725    0.02158

  1   318     -5.90709    0.35431
  1   319     -5.87025    0.32496
  1   320     -5.84540    0.30204
  1   321     -5.81075    0.26666



Forces in eV/Ang:
  0 O    -0.00030    0.00513    0.79844
  1 Mo    0.00145   -0.00397   -3.10665
  2 Mo   -0.00001    0.00265    2.36482
  3 O     2.46745    0.00162   -0.42223
  4 O    -2.46665    0.00053   -0.42253
  5 O     0.00090    0.01118    2.39007
  6 O    -0.00032    0.00432   -3.05716
  7 Mo    0.00078   -0.17755    0.01227
  8 Mo   -0.00456    0.04231   -0.47859
  9 O     2.59698    0.02734   -0.18900
 10 O    -2.59726    0.03072   -0.19364
 11 O     0.00028   -0.00208    2.28938
 12 O     0.00197    0.01281    0.01866
 13 Mo    0.01897   -0.08468   -0.00458
 14 Mo   -0.01292    0.03026    0.02442
 15 O     0.01898    0.00380   -0.02392
 16 O    -0.00852    0.00810   -0.01649
 17 O    -0.01260   -0.02837   -0.41535
 18 O     0.00975   -0.01660   -0.03080
 19 Mo   -0.05677    0.03659    0.19245
 20 Mo   -0.00016   -0.19038    0.56449
 21 O     0.03677   -0.15402   -0.37691
 22 O     0.05916   -0.04032   -0.15164
 23 O     0.04145   -0.03398   -0.18044
 24 O     0.00228    0.00291    0.80391
 25 Mo   -0.00210   -0.03353   -3.12358
 26 Mo   -0.00007   -0.00354    2.36167
 27 O     2.46999   -0.00020   -0.42579
 28 O    -2.47012   -0.00105   -0.42549
 29 O     0.00033    0.03010    2.36704
 30 O    -0.00017   -0.01475   -3.02459
 31 Mo    0.00202    0.23430    0.09462
 32 Mo    0.00254   -0.02507   -0.39528
 33 O     2.62516   -0.01673   -0.24005
 34 O    -2.62869   -0.01399   -0.24309
 35 O    -0.00168    0.07127    2.22263
 36 O    -0.00051   -0.01648    0.07681
 37 Mo    0.00836    0.08074    0.19248
 38 Mo   -0.00941    0.00230   -0.01613
 39 O    -0.00720   -0.02498   -0.01029
 40 O     0.00631   -0.03317   -0.01040
 41 O    -0.01608   -0.33405    0.77398
 42 O     0.00280   -0.01997   -0.00476
 43 Mo    0.02082   -0.06163    0.07167
 44 Mo   -0.01192    0.04361   -2.30416
 45 O    -0.11021    0.27448    0.20153
 46 O     0.08909    0.24490    0.23272
 47 O     0.00150   -0.03355   -0.05693
 48 O    -0.00202    0.00199    0.80160
 49 Mo   -0.00042   -0.00217   -3.11896
 50 Mo   -0.00043    0.00027    2.34997
 51 O     2.46003    0.00071   -0.42559
 52 O    -2.45973    0.00006   -0.42532
 53 O    -0.00029    0.01987    2.37373
 54 O    -0.00032    0.01182   -3.02093
 55 Mo    0.00364   -0.02516    0.28913
 56 Mo   -0.00378   -0.06450   -0.24278
 57 O     2.60945    0.02351   -0.25258
 58 O    -2.61294    0.02524   -0.25798
 59 O    -0.00402   -0.03426    2.41903
 60 O    -0.00188   -0.02729    0.08779
 61 Mo    0.01074    0.19753   -0.01780
 62 Mo   -0.00797   -0.04991   -0.00939
 63 O    -0.02453    0.01505    0.00813
 64 O     0.02532    0.02903   -0.00010
 65 O    -0.00107   -0.03460    0.01194
 66 O     0.00653    0.00546   -0.00676
 67 Mo    0.04554    0.23013    0.23583
 68 Mo    0.02912    0.18365    0.23185
 69 O    -0.09892   -0.34038    0.52987
 70 O     0.05792   -0.31461    0.43256
 71 O    -0.00436   -0.08057   -0.22090
 72 N     0.09556   -0.11940    0.05508
 73 N    -0.11138   -0.10187    0.04613
 74 O     0.05716    0.50855   -0.34578
 75 H    -0.11834    0.10940    0.12873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.576958    1.320204   24.569306    ( 0.0000,  0.0000,  0.0000)
  73 N      3.748821    1.381973   25.688548    ( 0.0000,  0.0000,  0.0000)
  74 O      3.269669    3.234922   26.141317    ( 0.0000,  0.0000,  0.0000)
  75 H      2.311583    3.042398   26.205796    ( 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  19:02:30  -3.00   +inf  -637.729734    3      1      
iter:   2  19:04:55  -3.00  -2.80  -638.670537    3      1      
iter:   3  19:07:21  -3.27  -2.04  -637.727866    3      1      
iter:   4  19:09:47  -3.96  -2.76  -637.681691    3      1      
iter:   5  19:12:14  -4.33  -3.11  -637.675399    3      1      
iter:   6  19:14:42  -4.60  -3.17  -637.659030    3      1      
iter:   7  19:17:08  -5.01  -3.83  -637.658721    2      1      
iter:   8  19:19:35  -5.34  -4.01  -637.658629    2      1      
iter:   9  19:22:01  -5.16  -4.03  -637.658705    3      1      
iter:  10  19:24:28  -5.44  -4.05  -637.658446    2      1      
iter:  11  19:26:54  -5.72  -4.20  -637.656947    3      1      
iter:  12  19:29:20  -5.80  -3.88  -637.659856    2      1      
iter:  13  19:31:47  -6.00  -3.90  -637.659274    2      1      
iter:  14  19:34:14  -6.07  -4.09  -637.658276    2      1      
iter:  15  19:36:41  -6.33  -4.70  -637.658355    2      1      
iter:  16  19:39:08  -6.43  -4.77  -637.658211    2      1      
iter:  17  19:41:35  -6.65  -4.86  -637.658404    2      1      
iter:  18  19:44:02  -7.09  -4.87  -637.658194    2      1      
iter:  19  19:46:30  -7.19  -4.73  -637.658292    2      1      
iter:  20  19:48:57  -7.36  -5.03  -637.658509    2      1      
iter:  21  19:51:25  -7.40  -4.78  -637.658449    2      1      
iter:  22  19:53:52  -7.84  -4.90  -637.658434    2      1      

Converged after 22 iterations.

Dipole moment: (-56.428644, -47.574242, -0.941212) |e|*Ang

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

Kinetic:       +214.279292
Potential:     -423.733319
External:        +0.000000
XC:            -440.522426
Entropy (-ST):   -1.322686
Local:          +12.979362
--------------------------
Free energy:   -638.319777
Extrapolated:  -637.658434

Fermi level: -5.76492

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.67689    0.06514
  0   319     -5.67164    0.06274
  0   320     -5.63522    0.04771
  0   321     -5.54202    0.02160

  1   318     -5.90204    0.35448
  1   319     -5.86481    0.32482
  1   320     -5.84026    0.30218
  1   321     -5.80535    0.26654



Forces in eV/Ang:
  0 O    -0.00032    0.00513    0.79848
  1 Mo    0.00143   -0.00400   -3.10718
  2 Mo   -0.00000    0.00266    2.36360
  3 O     2.46662    0.00161   -0.42275
  4 O    -2.46584    0.00055   -0.42303
  5 O     0.00091    0.01118    2.38962
  6 O    -0.00031    0.00434   -3.05763
  7 Mo    0.00080   -0.17758    0.01148
  8 Mo   -0.00466    0.04234   -0.47968
  9 O     2.59688    0.02739   -0.18930
 10 O    -2.59718    0.03072   -0.19396
 11 O     0.00027   -0.00207    2.28968
 12 O     0.00186    0.01301    0.01879
 13 Mo    0.01922   -0.08572   -0.00644
 14 Mo   -0.01286    0.03034    0.02345
 15 O     0.01908    0.00395   -0.02385
 16 O    -0.00873    0.00807   -0.01647
 17 O    -0.01352   -0.03245   -0.40157
 18 O     0.00978   -0.01643   -0.03147
 19 Mo   -0.05662    0.03725    0.19348
 20 Mo    0.00502   -0.17631    0.58536
 21 O     0.03315   -0.14979   -0.36959
 22 O     0.06146   -0.03719   -0.14777
 23 O     0.04099   -0.03401   -0.17961
 24 O     0.00224    0.00290    0.80390
 25 Mo   -0.00205   -0.03345   -3.12412
 26 Mo   -0.00007   -0.00357    2.36047
 27 O     2.46918   -0.00021   -0.42628
 28 O    -2.46930   -0.00105   -0.42599
 29 O     0.00034    0.03008    2.36667
 30 O    -0.00016   -0.01471   -3.02514
 31 Mo    0.00198    0.23431    0.09381
 32 Mo    0.00246   -0.02502   -0.39649
 33 O     2.62519   -0.01668   -0.24034
 34 O    -2.62863   -0.01404   -0.24338
 35 O    -0.00169    0.07129    2.22278
 36 O    -0.00048   -0.01681    0.07719
 37 Mo    0.00942    0.08126    0.19238
 38 Mo   -0.00940    0.00230   -0.01711
 39 O    -0.00717   -0.02506   -0.01034
 40 O     0.00607   -0.03317   -0.01052
 41 O    -0.01649   -0.33178    0.77187
 42 O     0.00299   -0.01991   -0.00429
 43 Mo    0.01980   -0.06247    0.07291
 44 Mo   -0.00748    0.04020   -2.29660
 45 O    -0.11170    0.27364    0.19958
 46 O     0.09020    0.24352    0.23530
 47 O     0.00251   -0.03431   -0.05543
 48 O    -0.00195    0.00198    0.80163
 49 Mo   -0.00046   -0.00223   -3.11951
 50 Mo   -0.00043    0.00030    2.34879
 51 O     2.45924    0.00069   -0.42609
 52 O    -2.45893    0.00007   -0.42583
 53 O    -0.00025    0.01991    2.37326
 54 O    -0.00030    0.01177   -3.02146
 55 Mo    0.00363   -0.02516    0.28838
 56 Mo   -0.00374   -0.06460   -0.24359
 57 O     2.60940    0.02351   -0.25287
 58 O    -2.61293    0.02519   -0.25829
 59 O    -0.00400   -0.03428    2.41917
 60 O    -0.00177   -0.02723    0.08764
 61 Mo    0.01056    0.19723   -0.01827
 62 Mo   -0.00793   -0.05001   -0.01034
 63 O    -0.02437    0.01504    0.00817
 64 O     0.02520    0.02887   -0.00006
 65 O    -0.00111   -0.03391    0.01163
 66 O     0.00649    0.00539   -0.00642
 67 Mo    0.04374    0.23089    0.23440
 68 Mo    0.02928    0.18172    0.23414
 69 O    -0.09762   -0.33998    0.52944
 70 O     0.05726   -0.31481    0.43283
 71 O    -0.00423   -0.08009   -0.21932
 72 N     0.09983   -0.15988    0.06218
 73 N    -0.12494   -0.05189    0.00065
 74 O    -0.06575    0.55351   -0.30831
 75 H     0.00046    0.11480    0.11925

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.577743    1.322005   24.571330    ( 0.0000,  0.0000,  0.0000)
  73 N      3.748411    1.380385   25.690966    ( 0.0000,  0.0000,  0.0000)
  74 O      3.262221    3.231522   26.143405    ( 0.0000,  0.0000,  0.0000)
  75 H      2.305618    3.035337   26.207978    ( 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  20:01:37  -3.60   +inf  -637.669986    3      1      
iter:   2  20:04:03  -3.01  -2.78  -638.822364    3      1      
iter:   3  20:06:29  -3.23  -2.09  -637.688109    3      1      
iter:   4  20:08:56  -4.22  -2.73  -637.661902    2      1      
iter:   5  20:11:22  -4.77  -3.33  -637.659846    3      1      
iter:   6  20:13:49  -5.12  -3.73  -637.657251    3      1      
iter:   7  20:16:15  -5.30  -4.03  -637.656043    2      1      
iter:   8  20:18:42  -5.58  -4.32  -637.655954    2      1      
iter:   9  20:21:08  -5.53  -4.30  -637.654050    2      1      
iter:  10  20:23:35  -5.90  -3.86  -637.655801    2      1      
iter:  11  20:26:03  -6.26  -4.47  -637.655538    2      1      
iter:  12  20:28:30  -6.55  -4.48  -637.655914    2      1      
iter:  13  20:30:56  -6.61  -4.41  -637.655228    2      1      
iter:  14  20:33:22  -6.77  -4.51  -637.655736    2      1      
iter:  15  20:35:48  -7.10  -4.74  -637.655537    2      1      
iter:  16  20:38:15  -7.26  -4.96  -637.655456    2      1      
iter:  17  20:40:40  -7.43  -4.92  -637.655488    2      1      

Converged after 17 iterations.

Dipole moment: (-56.426876, -47.574829, -0.941281) |e|*Ang

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

Kinetic:       +214.299161
Potential:     -423.741326
External:        +0.000000
XC:            -440.524567
Entropy (-ST):   -1.323479
Local:          +12.972983
--------------------------
Free energy:   -638.317228
Extrapolated:  -637.655488

Fermi level: -5.76454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.67635    0.06506
  0   319     -5.67139    0.06280
  0   320     -5.63532    0.04788
  0   321     -5.54168    0.02160

  1   318     -5.90150    0.35436
  1   319     -5.86468    0.32504
  1   320     -5.83974    0.30205
  1   321     -5.80508    0.26665



Forces in eV/Ang:
  0 O    -0.00033    0.00512    0.79797
  1 Mo    0.00145   -0.00404   -3.10710
  2 Mo   -0.00000    0.00265    2.36452
  3 O     2.46755    0.00162   -0.42246
  4 O    -2.46677    0.00055   -0.42275
  5 O     0.00091    0.01115    2.38992
  6 O    -0.00031    0.00434   -3.05705
  7 Mo    0.00077   -0.17765    0.01222
  8 Mo   -0.00472    0.04240   -0.47875
  9 O     2.59700    0.02736   -0.18891
 10 O    -2.59726    0.03074   -0.19355
 11 O     0.00026   -0.00208    2.28921
 12 O     0.00186    0.01309    0.01855
 13 Mo    0.01955   -0.08621   -0.00609
 14 Mo   -0.01286    0.03043    0.02418
 15 O     0.01899    0.00400   -0.02365
 16 O    -0.00866    0.00810   -0.01633
 17 O    -0.01419   -0.03419   -0.39435
 18 O     0.00976   -0.01661   -0.03145
 19 Mo   -0.05655    0.03788    0.19231
 20 Mo    0.00705   -0.17108    0.59614
 21 O     0.03192   -0.14938   -0.36873
 22 O     0.06301   -0.03584   -0.14508
 23 O     0.04114   -0.03377   -0.17959
 24 O     0.00226    0.00290    0.80335
 25 Mo   -0.00206   -0.03340   -3.12402
 26 Mo   -0.00008   -0.00353    2.36143
 27 O     2.47010   -0.00021   -0.42601
 28 O    -2.47023   -0.00106   -0.42571
 29 O     0.00034    0.03008    2.36702
 30 O    -0.00015   -0.01478   -3.02456
 31 Mo    0.00196    0.23438    0.09457
 32 Mo    0.00253   -0.02512   -0.39568
 33 O     2.62530   -0.01667   -0.23992
 34 O    -2.62873   -0.01403   -0.24297
 35 O    -0.00170    0.07125    2.22252
 36 O    -0.00048   -0.01689    0.07687
 37 Mo    0.00937    0.08131    0.19311
 38 Mo   -0.00937    0.00216   -0.01648
 39 O    -0.00740   -0.02517   -0.01031
 40 O     0.00629   -0.03321   -0.01051
 41 O    -0.01614   -0.33167    0.77360
 42 O     0.00297   -0.02005   -0.00472
 43 Mo    0.02046   -0.06349    0.07249
 44 Mo   -0.01022    0.04055   -2.30407
 45 O    -0.11106    0.27402    0.19979
 46 O     0.09072    0.24300    0.23507
 47 O     0.00195   -0.03447   -0.05459
 48 O    -0.00196    0.00199    0.80109
 49 Mo   -0.00048   -0.00225   -3.11942
 50 Mo   -0.00043    0.00027    2.34973
 51 O     2.46015    0.00069   -0.42581
 52 O    -2.45984    0.00006   -0.42554
 53 O    -0.00026    0.01993    2.37354
 54 O    -0.00030    0.01187   -3.02087
 55 Mo    0.00363   -0.02517    0.28913
 56 Mo   -0.00374   -0.06453   -0.24275
 57 O     2.60951    0.02349   -0.25245
 58 O    -2.61307    0.02519   -0.25789
 59 O    -0.00400   -0.03424    2.41890
 60 O    -0.00181   -0.02738    0.08721
 61 Mo    0.01046    0.19758   -0.01742
 62 Mo   -0.00791   -0.04995   -0.00953
 63 O    -0.02470    0.01512    0.00791
 64 O     0.02550    0.02895   -0.00029
 65 O    -0.00113   -0.03354    0.01278
 66 O     0.00656    0.00565   -0.00697
 67 Mo    0.04457    0.23056    0.23446
 68 Mo    0.02922    0.18161    0.23119
 69 O    -0.09839   -0.34019    0.53075
 70 O     0.05789   -0.31468    0.43366
 71 O    -0.00415   -0.08014   -0.21906
 72 N     0.10040   -0.16000    0.06404
 73 N    -0.12598   -0.03266    0.00370
 74 O    -0.03640    0.55502   -0.30338
 75 H    -0.03444    0.10271    0.12220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.580831    1.324186   24.572917    ( 0.0000,  0.0000,  0.0000)
  73 N      3.750384    1.377691   25.693011    ( 0.0000,  0.0000,  0.0000)
  74 O      3.237894    3.221826   26.151881    ( 0.0000,  0.0000,  0.0000)
  75 H      2.284142    3.012793   26.213756    ( 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  20:53:00  -2.69   +inf  -637.668435    4      1      
iter:   2  20:55:27  -2.83  -2.83  -638.031308    4      1      
iter:   3  20:57:53  -2.92  -2.36  -638.580133    3      1      
iter:   4  21:00:19  -3.38  -2.07  -637.680125    3      1      
iter:   5  21:02:45  -3.70  -2.83  -637.660197    3      1      
iter:   6  21:05:12  -4.34  -3.40  -637.652999    3      1      
iter:   7  21:07:39  -4.40  -3.63  -637.648183    3      1      
iter:   8  21:10:06  -5.16  -3.85  -637.648511    3      1      
iter:   9  21:12:33  -4.92  -3.92  -637.651985    3      1      
iter:  10  21:15:00  -4.70  -3.60  -637.647574    2      1      
iter:  11  21:17:26  -5.36  -4.21  -637.647418    2      1      
iter:  12  21:19:53  -5.65  -4.34  -637.647701    2      1      
iter:  13  21:22:20  -6.10  -4.43  -637.647329    2      1      
iter:  14  21:24:48  -6.44  -4.36  -637.647610    2      1      
iter:  15  21:27:13  -6.58  -4.65  -637.647577    2      1      
iter:  16  21:29:39  -6.38  -4.77  -637.647342    2      1      
iter:  17  21:32:06  -6.55  -4.56  -637.648245    2      1      
iter:  18  21:34:33  -7.11  -4.28  -637.647876    2      1      
iter:  19  21:37:00  -7.34  -4.53  -637.647675    2      1      
iter:  20  21:39:28  -7.33  -4.77  -637.647507    2      1      
iter:  21  21:41:55  -7.58  -5.07  -637.647652    2      1      

Converged after 21 iterations.

Dipole moment: (-56.422281, -47.576491, -0.943370) |e|*Ang

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

Kinetic:       +214.222358
Potential:     -423.666505
External:        +0.000000
XC:            -440.516630
Entropy (-ST):   -1.324065
Local:          +12.975157
--------------------------
Free energy:   -638.309685
Extrapolated:  -637.647652

Fermi level: -5.76701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.67898    0.06514
  0   319     -5.67382    0.06279
  0   320     -5.63741    0.04774
  0   321     -5.54416    0.02161

  1   318     -5.90390    0.35431
  1   319     -5.86693    0.32485
  1   320     -5.84248    0.30232
  1   321     -5.80742    0.26653



Forces in eV/Ang:
  0 O    -0.00036    0.00514    0.79835
  1 Mo    0.00152   -0.00417   -3.10740
  2 Mo    0.00000    0.00265    2.36331
  3 O     2.46692    0.00163   -0.42273
  4 O    -2.46611    0.00053   -0.42302
  5 O     0.00094    0.01121    2.38941
  6 O    -0.00030    0.00438   -3.05775
  7 Mo    0.00072   -0.17760    0.01188
  8 Mo   -0.00488    0.04241   -0.47920
  9 O     2.59693    0.02729   -0.18916
 10 O    -2.59707    0.03080   -0.19377
 11 O     0.00026   -0.00211    2.28972
 12 O     0.00190    0.01343    0.01879
 13 Mo    0.02040   -0.08644   -0.00722
 14 Mo   -0.01286    0.03064    0.02356
 15 O     0.01925    0.00425   -0.02357
 16 O    -0.00900    0.00837   -0.01625
 17 O    -0.01587   -0.03743   -0.38923
 18 O     0.00965   -0.01652   -0.03163
 19 Mo   -0.05803    0.03639    0.19262
 20 Mo    0.01213   -0.16216    0.60958
 21 O     0.03382   -0.15099   -0.37064
 22 O     0.06336   -0.03417   -0.14027
 23 O     0.04169   -0.03257   -0.17549
 24 O     0.00235    0.00288    0.80365
 25 Mo   -0.00213   -0.03332   -3.12433
 26 Mo   -0.00009   -0.00356    2.36023
 27 O     2.46945   -0.00019   -0.42628
 28 O    -2.46958   -0.00106   -0.42597
 29 O     0.00034    0.03002    2.36654
 30 O    -0.00014   -0.01474   -3.02530
 31 Mo    0.00199    0.23433    0.09419
 32 Mo    0.00273   -0.02509   -0.39628
 33 O     2.62521   -0.01669   -0.24021
 34 O    -2.62868   -0.01401   -0.24327
 35 O    -0.00166    0.07125    2.22276
 36 O    -0.00043   -0.01734    0.07756
 37 Mo    0.00892    0.08181    0.19212
 38 Mo   -0.00929    0.00245   -0.01662
 39 O    -0.00700   -0.02559   -0.01025
 40 O     0.00597   -0.03341   -0.01051
 41 O    -0.01516   -0.33201    0.77600
 42 O     0.00297   -0.01985   -0.00412
 43 Mo    0.02120   -0.06202    0.07315
 44 Mo   -0.01740    0.04250   -2.32146
 45 O    -0.10709    0.27456    0.20207
 46 O     0.09053    0.24195    0.23485
 47 O     0.00022   -0.03504   -0.05281
 48 O    -0.00204    0.00200    0.80140
 49 Mo   -0.00049   -0.00221   -3.11965
 50 Mo   -0.00043    0.00029    2.34853
 51 O     2.45950    0.00071   -0.42609
 52 O    -2.45919    0.00005   -0.42582
 53 O    -0.00027    0.01995    2.37308
 54 O    -0.00029    0.01179   -3.02159
 55 Mo    0.00365   -0.02516    0.28874
 56 Mo   -0.00382   -0.06452   -0.24341
 57 O     2.60933    0.02343   -0.25270
 58 O    -2.61297    0.02521   -0.25819
 59 O    -0.00403   -0.03424    2.41923
 60 O    -0.00200   -0.02770    0.08785
 61 Mo    0.01040    0.19804   -0.01724
 62 Mo   -0.00788   -0.05037   -0.01017
 63 O    -0.02432    0.01503    0.00812
 64 O     0.02498    0.02908   -0.00004
 65 O    -0.00109   -0.03352    0.01234
 66 O     0.00670    0.00529   -0.00622
 67 Mo    0.04686    0.23115    0.23375
 68 Mo    0.02987    0.18147    0.23209
 69 O    -0.09780   -0.34114    0.53272
 70 O     0.05669   -0.31507    0.43450
 71 O    -0.00435   -0.07996   -0.21703
 72 N     0.09060   -0.15958    0.06033
 73 N    -0.14235    0.00254    0.00620
 74 O    -0.06931    0.51207   -0.28860
 75 H    -0.05044    0.10619    0.11512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.583897    1.325400   24.573473    ( 0.0000,  0.0000,  0.0000)
  73 N      3.752584    1.375621   25.693863    ( 0.0000,  0.0000,  0.0000)
  74 O      3.212676    3.211939   26.160503    ( 0.0000,  0.0000,  0.0000)
  75 H      2.262091    2.990050   26.219457    ( 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  21:47:54  -2.65   +inf  -637.739146    3      1      
iter:   2  21:50:21  -2.31  -2.49  -641.399485    34     1      
iter:   3  21:52:47  -2.33  -1.81  -639.916294    3      1      
iter:   4  21:55:15  -2.85  -1.89  -637.838348    3      1      
iter:   5  21:57:41  -3.21  -2.43  -637.681318    4      1      
iter:   6  22:00:08  -3.83  -3.10  -637.660233    3      1      
iter:   7  22:02:34  -3.59  -3.28  -637.640097    3      1      
iter:   8  22:05:00  -4.37  -3.47  -637.642820    3      1      
iter:   9  22:07:28  -4.74  -3.72  -637.640473    2      1      
iter:  10  22:09:54  -4.73  -4.00  -637.646588    3      1      
iter:  11  22:12:20  -4.86  -3.40  -637.639167    2      1      
iter:  12  22:14:46  -5.31  -4.13  -637.639611    3      1      
iter:  13  22:17:12  -5.53  -4.05  -637.639324    2      1      
iter:  14  22:19:39  -5.67  -4.03  -637.639394    2      1      
iter:  15  22:22:05  -5.86  -4.49  -637.638668    2      1      
iter:  16  22:24:31  -6.38  -4.17  -637.639174    2      1      
iter:  17  22:26:58  -6.53  -4.44  -637.639309    2      1      
iter:  18  22:29:25  -6.39  -4.64  -637.639275    2      1      
iter:  19  22:31:46  -6.54  -4.64  -637.639618    2      1      
iter:  20  22:34:05  -6.93  -4.66  -637.639359    2      1      
iter:  21  22:36:24  -7.14  -5.01  -637.639404    2      1      
iter:  22  22:38:44  -7.38  -5.14  -637.639423    2      1      
iter:  23  22:41:03  -7.73  -5.12  -637.639570    2      1      

Converged after 23 iterations.

Dipole moment: (-56.417475, -47.577979, -0.946105) |e|*Ang

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

Kinetic:       +214.271491
Potential:     -423.698460
External:        +0.000000
XC:            -440.525084
Entropy (-ST):   -1.324787
Local:          +12.974877
--------------------------
Free energy:   -638.301963
Extrapolated:  -637.639570

Fermi level: -5.76966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.68176    0.06520
  0   319     -5.67650    0.06280
  0   320     -5.63987    0.04767
  0   321     -5.54678    0.02160

  1   318     -5.90644    0.35423
  1   319     -5.86956    0.32482
  1   320     -5.84530    0.30248
  1   321     -5.81001    0.26646



Forces in eV/Ang:
  0 O    -0.00038    0.00515    0.79936
  1 Mo    0.00160   -0.00430   -3.10784
  2 Mo    0.00001    0.00264    2.36341
  3 O     2.46653    0.00165   -0.42294
  4 O    -2.46570    0.00051   -0.42325
  5 O     0.00096    0.01124    2.38882
  6 O    -0.00030    0.00442   -3.05848
  7 Mo    0.00066   -0.17756    0.01112
  8 Mo   -0.00500    0.04245   -0.47964
  9 O     2.59705    0.02718   -0.18941
 10 O    -2.59707    0.03084   -0.19400
 11 O     0.00025   -0.00213    2.28978
 12 O     0.00196    0.01368    0.01882
 13 Mo    0.02126   -0.08614   -0.00780
 14 Mo   -0.01289    0.03078    0.02350
 15 O     0.01950    0.00451   -0.02366
 16 O    -0.00930    0.00864   -0.01635
 17 O    -0.01740   -0.03983   -0.38773
 18 O     0.00961   -0.01654   -0.03151
 19 Mo   -0.05960    0.03563    0.19122
 20 Mo    0.01634   -0.15635    0.61651
 21 O     0.03598   -0.15375   -0.37400
 22 O     0.06380   -0.03320   -0.13628
 23 O     0.04133   -0.03241   -0.17487
 24 O     0.00245    0.00285    0.80459
 25 Mo   -0.00221   -0.03323   -3.12475
 26 Mo   -0.00009   -0.00357    2.36030
 27 O     2.46904   -0.00017   -0.42652
 28 O    -2.46919   -0.00106   -0.42619
 29 O     0.00034    0.02995    2.36601
 30 O    -0.00013   -0.01472   -3.02607
 31 Mo    0.00201    0.23429    0.09342
 32 Mo    0.00295   -0.02513   -0.39682
 33 O     2.62530   -0.01670   -0.24050
 34 O    -2.62881   -0.01396   -0.24356
 35 O    -0.00163    0.07125    2.22285
 36 O    -0.00039   -0.01763    0.07782
 37 Mo    0.00837    0.08194    0.19147
 38 Mo   -0.00920    0.00245   -0.01695
 39 O    -0.00662   -0.02593   -0.01043
 40 O     0.00568   -0.03358   -0.01071
 41 O    -0.01421   -0.33290    0.77882
 42 O     0.00293   -0.02008   -0.00408
 43 Mo    0.02178   -0.06158    0.07155
 44 Mo   -0.02443    0.04479   -2.34078
 45 O    -0.10220    0.27581    0.20305
 46 O     0.08988    0.24139    0.23328
 47 O    -0.00181   -0.03503   -0.05337
 48 O    -0.00212    0.00202    0.80234
 49 Mo   -0.00051   -0.00219   -3.12001
 50 Mo   -0.00043    0.00030    2.34859
 51 O     2.45909    0.00072   -0.42633
 52 O    -2.45878    0.00002   -0.42606
 53 O    -0.00029    0.01998    2.37257
 54 O    -0.00027    0.01175   -3.02233
 55 Mo    0.00367   -0.02514    0.28801
 56 Mo   -0.00390   -0.06445   -0.24413
 57 O     2.60934    0.02337   -0.25292
 58 O    -2.61306    0.02524   -0.25847
 59 O    -0.00407   -0.03426    2.41938
 60 O    -0.00218   -0.02805    0.08808
 61 Mo    0.01041    0.19837   -0.01712
 62 Mo   -0.00788   -0.05050   -0.01068
 63 O    -0.02407    0.01486    0.00790
 64 O     0.02457    0.02917   -0.00023
 65 O    -0.00103   -0.03349    0.01220
 66 O     0.00687    0.00536   -0.00603
 67 Mo    0.04906    0.23138    0.23215
 68 Mo    0.03056    0.18236    0.23050
 69 O    -0.09782   -0.34204    0.53469
 70 O     0.05617   -0.31532    0.43542
 71 O    -0.00463   -0.07959   -0.21698
 72 N     0.08790   -0.15780    0.05330
 73 N    -0.13923    0.00840    0.00329
 74 O    -0.01699    0.50732   -0.28293
 75 H    -0.07251    0.09826    0.11685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.585233    1.325066   24.574134    ( 0.0000,  0.0000,  0.0000)
  73 N      3.754174    1.374452   25.694538    ( 0.0000,  0.0000,  0.0000)
  74 O      3.188099    3.201370   26.168815    ( 0.0000,  0.0000,  0.0000)
  75 H      2.240394    2.966770   26.225861    ( 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  22:46:29  -2.65   +inf  -637.770685    3      1      
iter:   2  22:48:56  -2.21  -2.42  -643.260924    4      1      
iter:   3  22:51:22  -2.26  -1.73  -639.679126    3      1      
iter:   4  22:53:49  -2.84  -1.91  -637.849181    3      1      
iter:   5  22:56:15  -3.21  -2.42  -637.680346    4      1      
iter:   6  22:58:41  -3.85  -3.03  -637.655588    3      1      
iter:   7  23:01:07  -3.55  -3.24  -637.630991    3      1      
iter:   8  23:03:33  -4.27  -3.49  -637.635800    3      1      
iter:   9  23:06:00  -4.55  -3.66  -637.629876    2      1      
iter:  10  23:08:26  -4.86  -3.40  -637.635728    2      1      
iter:  11  23:10:53  -4.89  -3.56  -637.632876    3      1      
iter:  12  23:13:19  -5.15  -3.87  -637.631279    2      1      
iter:  13  23:15:46  -5.30  -4.04  -637.632084    3      1      
iter:  14  23:18:12  -5.58  -4.13  -637.631822    2      1      
iter:  15  23:20:39  -5.70  -4.35  -637.630538    2      1      
iter:  16  23:23:06  -6.14  -3.99  -637.630989    2      1      
iter:  17  23:25:32  -6.29  -4.19  -637.632042    2      1      
iter:  18  23:27:59  -6.31  -4.42  -637.631573    2      1      
iter:  19  23:30:27  -6.51  -4.69  -637.631744    2      1      
iter:  20  23:32:54  -6.83  -4.86  -637.631676    2      1      
iter:  21  23:35:20  -7.00  -5.00  -637.631773    2      1      
iter:  22  23:37:41  -7.31  -4.89  -637.631639    2      1      
iter:  23  23:40:01  -7.43  -4.72  -637.631702    2      1      

Converged after 23 iterations.

Dipole moment: (-56.412857, -47.579372, -0.948805) |e|*Ang

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

Kinetic:       +214.304677
Potential:     -423.710879
External:        +0.000000
XC:            -440.529529
Entropy (-ST):   -1.325729
Local:          +12.966895
--------------------------
Free energy:   -638.294566
Extrapolated:  -637.631702

Fermi level: -5.77194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.68397    0.06516
  0   319     -5.67890    0.06285
  0   320     -5.64249    0.04780
  0   321     -5.54907    0.02160

  1   318     -5.90839    0.35400
  1   319     -5.87203    0.32500
  1   320     -5.84756    0.30246
  1   321     -5.81235    0.26652



Forces in eV/Ang:
  0 O    -0.00038    0.00516    0.79898
  1 Mo    0.00167   -0.00442   -3.10752
  2 Mo    0.00001    0.00264    2.36383
  3 O     2.46710    0.00167   -0.42270
  4 O    -2.46625    0.00048   -0.42302
  5 O     0.00096    0.01122    2.38927
  6 O    -0.00030    0.00442   -3.05821
  7 Mo    0.00060   -0.17752    0.01159
  8 Mo   -0.00507    0.04248   -0.47912
  9 O     2.59726    0.02707   -0.18923
 10 O    -2.59716    0.03089   -0.19381
 11 O     0.00025   -0.00215    2.28971
 12 O     0.00205    0.01375    0.01892
 13 Mo    0.02178   -0.08627   -0.00735
 14 Mo   -0.01291    0.03090    0.02377
 15 O     0.01953    0.00459   -0.02336
 16 O    -0.00940    0.00879   -0.01608
 17 O    -0.01791   -0.04086   -0.38622
 18 O     0.00952   -0.01654   -0.03108
 19 Mo   -0.06063    0.03575    0.19068
 20 Mo    0.01687   -0.15443    0.62564
 21 O     0.03770   -0.15635   -0.37694
 22 O     0.06433   -0.03276   -0.13310
 23 O     0.04074   -0.03241   -0.17518
 24 O     0.00254    0.00284    0.80414
 25 Mo   -0.00229   -0.03315   -3.12441
 26 Mo   -0.00010   -0.00355    2.36074
 27 O     2.46958   -0.00014   -0.42628
 28 O    -2.46974   -0.00106   -0.42595
 29 O     0.00034    0.02994    2.36646
 30 O    -0.00012   -0.01478   -3.02568
 31 Mo    0.00204    0.23425    0.09389
 32 Mo    0.00311   -0.02517   -0.39647
 33 O     2.62544   -0.01676   -0.24036
 34 O    -2.62905   -0.01391   -0.24340
 35 O    -0.00160    0.07129    2.22274
 36 O    -0.00044   -0.01774    0.07803
 37 Mo    0.00730    0.08239    0.19138
 38 Mo   -0.00911    0.00272   -0.01607
 39 O    -0.00647   -0.02612   -0.01024
 40 O     0.00571   -0.03379   -0.01045
 41 O    -0.01334   -0.33394    0.78253
 42 O     0.00272   -0.01959   -0.00439
 43 Mo    0.02322   -0.06211    0.07076
 44 Mo   -0.03161    0.04653   -2.35894
 45 O    -0.09891    0.27593    0.20563
 46 O     0.08935    0.24079    0.23150
 47 O    -0.00378   -0.03483   -0.05408
 48 O    -0.00220    0.00203    0.80190
 49 Mo   -0.00049   -0.00217   -3.11964
 50 Mo   -0.00044    0.00027    2.34901
 51 O     2.45962    0.00074   -0.42610
 52 O    -2.45931    0.00001   -0.42582
 53 O    -0.00033    0.02001    2.37302
 54 O    -0.00027    0.01180   -3.02193
 55 Mo    0.00369   -0.02513    0.28847
 56 Mo   -0.00396   -0.06436   -0.24400
 57 O     2.60947    0.02334   -0.25273
 58 O    -2.61322    0.02530   -0.25829
 59 O    -0.00409   -0.03430    2.41933
 60 O    -0.00233   -0.02838    0.08824
 61 Mo    0.01051    0.19891   -0.01583
 62 Mo   -0.00792   -0.05079   -0.01002
 63 O    -0.02425    0.01479    0.00799
 64 O     0.02470    0.02942   -0.00010
 65 O    -0.00101   -0.03380    0.01275
 66 O     0.00703    0.00478   -0.00624
 67 Mo    0.05123    0.23120    0.23178
 68 Mo    0.03109    0.18329    0.22814
 69 O    -0.09860   -0.34239    0.53667
 70 O     0.05650   -0.31530    0.43654
 71 O    -0.00490   -0.07971   -0.21742
 72 N     0.08655   -0.14537    0.04272
 73 N    -0.13609    0.00452    0.00985
 74 O    -0.00105    0.48119   -0.22377
 75 H    -0.07359    0.08780    0.11296

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.588014    1.324315   24.574117    ( 0.0000,  0.0000,  0.0000)
  73 N      3.754640    1.374685   25.694525    ( 0.0000,  0.0000,  0.0000)
  74 O      3.167586    3.193408   26.177526    ( 0.0000,  0.0000,  0.0000)
  75 H      2.223363    2.948639   26.231701    ( 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  23:45:26  -2.79   +inf  -637.653664    3      1      
iter:   2  23:47:53  -2.68  -2.70  -638.954515    4      1      
iter:   3  23:50:19  -2.67  -2.06  -638.809276    3      1      
iter:   4  23:52:45  -3.12  -2.02  -637.688437    3      1      
iter:   5  23:55:11  -3.56  -2.69  -637.645847    3      1      
iter:   6  23:57:37  -4.19  -3.27  -637.634139    3      1      
iter:   7  00:00:03  -4.14  -3.50  -637.624722    3      1      
iter:   8  00:02:31  -4.95  -3.90  -637.626540    3      1      
iter:   9  00:04:57  -4.81  -3.92  -637.627452    3      1      
iter:  10  00:07:24  -4.79  -3.72  -637.621603    3      1      
iter:  11  00:09:51  -5.22  -3.52  -637.625521    3      1      
iter:  12  00:12:17  -5.63  -4.01  -637.624535    2      1      
iter:  13  00:14:43  -5.77  -4.15  -637.625174    2      1      
iter:  14  00:17:09  -5.85  -4.27  -637.624130    2      1      
iter:  15  00:19:35  -6.31  -4.30  -637.624868    2      1      
iter:  16  00:22:00  -6.33  -4.56  -637.624293    2      1      
iter:  17  00:24:27  -6.64  -4.47  -637.624670    2      1      
iter:  18  00:26:54  -6.85  -4.77  -637.624589    2      1      
iter:  19  00:29:22  -7.13  -4.72  -637.624669    2      1      
iter:  20  00:31:50  -7.22  -5.07  -637.624658    2      1      
iter:  21  00:34:10  -7.56  -5.20  -637.624733    2      1      

Converged after 21 iterations.

Dipole moment: (-56.409048, -47.579761, -0.952526) |e|*Ang

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

Kinetic:       +214.363339
Potential:     -423.748233
External:        +0.000000
XC:            -440.549772
Entropy (-ST):   -1.326123
Local:          +12.972995
--------------------------
Free energy:   -638.287794
Extrapolated:  -637.624733

Fermi level: -5.77563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.68764    0.06515
  0   319     -5.68258    0.06285
  0   320     -5.64605    0.04775
  0   321     -5.55274    0.02160

  1   318     -5.91191    0.35387
  1   319     -5.87556    0.32485
  1   320     -5.85139    0.30259
  1   321     -5.81602    0.26650



Forces in eV/Ang:
  0 O    -0.00040    0.00516    0.79922
  1 Mo    0.00173   -0.00448   -3.10752
  2 Mo    0.00002    0.00264    2.36391
  3 O     2.46686    0.00169   -0.42253
  4 O    -2.46599    0.00047   -0.42287
  5 O     0.00098    0.01127    2.38925
  6 O    -0.00030    0.00445   -3.05804
  7 Mo    0.00056   -0.17750    0.01165
  8 Mo   -0.00518    0.04246   -0.47894
  9 O     2.59708    0.02701   -0.18912
 10 O    -2.59689    0.03095   -0.19369
 11 O     0.00023   -0.00218    2.28973
 12 O     0.00211    0.01403    0.01882
 13 Mo    0.02241   -0.08615   -0.00833
 14 Mo   -0.01292    0.03106    0.02328
 15 O     0.01955    0.00478   -0.02362
 16 O    -0.00948    0.00899   -0.01638
 17 O    -0.01969   -0.04079   -0.38674
 18 O     0.00948   -0.01659   -0.03136
 19 Mo   -0.06193    0.03548    0.19035
 20 Mo    0.02200   -0.15426    0.62741
 21 O     0.04061   -0.15873   -0.38118
 22 O     0.06403   -0.03195   -0.13079
 23 O     0.04086   -0.03214   -0.17351
 24 O     0.00261    0.00283    0.80436
 25 Mo   -0.00235   -0.03315   -3.12442
 26 Mo   -0.00010   -0.00357    2.36079
 27 O     2.46931   -0.00014   -0.42614
 28 O    -2.46949   -0.00107   -0.42579
 29 O     0.00034    0.02990    2.36644
 30 O    -0.00012   -0.01480   -3.02549
 31 Mo    0.00206    0.23424    0.09395
 32 Mo    0.00330   -0.02518   -0.39626
 33 O     2.62519   -0.01679   -0.24027
 34 O    -2.62883   -0.01391   -0.24331
 35 O    -0.00158    0.07126    2.22270
 36 O    -0.00043   -0.01798    0.07807
 37 Mo    0.00700    0.08234    0.18994
 38 Mo   -0.00905    0.00285   -0.01628
 39 O    -0.00637   -0.02644   -0.01051
 40 O     0.00569   -0.03395   -0.01078
 41 O    -0.01263   -0.33499    0.78459
 42 O     0.00273   -0.01972   -0.00473
 43 Mo    0.02388   -0.06158    0.07027
 44 Mo   -0.03649    0.04870   -2.37474
 45 O    -0.09499    0.27624    0.20665
 46 O     0.08802    0.23970    0.23118
 47 O    -0.00515   -0.03509   -0.05369
 48 O    -0.00226    0.00204    0.80209
 49 Mo   -0.00050   -0.00212   -3.11960
 50 Mo   -0.00044    0.00029    2.34906
 51 O     2.45937    0.00075   -0.42596
 52 O    -2.45907   -0.00001   -0.42568
 53 O    -0.00033    0.02001    2.37304
 54 O    -0.00026    0.01181   -3.02174
 55 Mo    0.00369   -0.02513    0.28857
 56 Mo   -0.00404   -0.06431   -0.24400
 57 O     2.60919    0.02329   -0.25263
 58 O    -2.61298    0.02533   -0.25824
 59 O    -0.00412   -0.03428    2.41939
 60 O    -0.00246   -0.02851    0.08850
 61 Mo    0.01052    0.19939   -0.01610
 62 Mo   -0.00791   -0.05100   -0.01062
 63 O    -0.02427    0.01473    0.00771
 64 O     0.02462    0.02955   -0.00038
 65 O    -0.00095   -0.03392    0.01241
 66 O     0.00718    0.00488   -0.00631
 67 Mo    0.05299    0.23125    0.23109
 68 Mo    0.03172    0.18436    0.22791
 69 O    -0.09846   -0.34299    0.53777
 70 O     0.05597   -0.31566    0.43697
 71 O    -0.00503   -0.07931   -0.21643
 72 N     0.07259   -0.12045    0.00464
 73 N    -0.12572   -0.00700    0.05218
 74 O     0.06393    0.48860   -0.27780
 75 H    -0.11818    0.08356    0.11376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.591201    1.324222   24.573562    ( 0.0000,  0.0000,  0.0000)
  73 N      3.754752    1.374352   25.694412    ( 0.0000,  0.0000,  0.0000)
  74 O      3.143625    3.183412   26.186564    ( 0.0000,  0.0000,  0.0000)
  75 H      2.202489    2.925174   26.238104    ( 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  00:41:00  -2.64   +inf  -637.716772    3      1      
iter:   2  00:43:26  -2.30  -2.49  -641.515804    31     1      
iter:   3  00:45:53  -2.33  -1.81  -639.819659    3      1      
iter:   4  00:48:20  -2.91  -1.90  -637.810670    3      1      
iter:   5  00:50:46  -3.26  -2.44  -637.660685    3      1      
iter:   6  00:53:12  -3.86  -3.09  -637.639109    3      1      
iter:   7  00:55:39  -3.60  -3.27  -637.617220    3      1      
iter:   8  00:58:06  -4.35  -3.48  -637.620750    3      1      
iter:   9  01:00:32  -4.73  -3.74  -637.618856    2      1      
iter:  10  01:02:59  -4.69  -3.94  -637.621221    3      1      
iter:  11  01:05:25  -4.91  -3.58  -637.616227    2      1      
iter:  12  01:07:52  -5.35  -3.92  -637.617419    3      1      
iter:  13  01:10:20  -5.48  -4.15  -637.617254    2      1      
iter:  14  01:12:49  -5.69  -3.96  -637.617405    3      1      
iter:  15  01:15:17  -5.89  -4.40  -637.616443    2      1      
iter:  16  01:17:45  -6.27  -4.10  -637.617300    2      1      
iter:  17  01:20:13  -6.40  -4.52  -637.617470    2      1      
iter:  18  01:22:40  -6.29  -4.67  -637.617295    2      1      
iter:  19  01:25:08  -6.61  -4.76  -637.617459    2      1      
iter:  20  01:27:36  -6.99  -4.77  -637.617306    2      1      
iter:  21  01:29:40  -7.15  -5.01  -637.617348    2      1      
iter:  22  01:31:40  -7.40  -5.11  -637.617625    2      1      
iter:  23  01:33:40  -7.85  -4.68  -637.617460    2      1      

Converged after 23 iterations.

Dipole moment: (-56.404605, -47.580254, -0.955469) |e|*Ang

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

Kinetic:       +214.388974
Potential:     -423.760640
External:        +0.000000
XC:            -440.555056
Entropy (-ST):   -1.326737
Local:          +12.972630
--------------------------
Free energy:   -638.280829
Extrapolated:  -637.617460

Fermi level: -5.77841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69042    0.06515
  0   319     -5.68540    0.06286
  0   320     -5.64886    0.04776
  0   321     -5.55549    0.02159

  1   318     -5.91448    0.35372
  1   319     -5.87835    0.32486
  1   320     -5.85425    0.30267
  1   321     -5.81879    0.26649



Forces in eV/Ang:
  0 O    -0.00043    0.00518    0.79961
  1 Mo    0.00180   -0.00458   -3.10773
  2 Mo    0.00003    0.00263    2.36401
  3 O     2.46710    0.00169   -0.42257
  4 O    -2.46621    0.00044   -0.42291
  5 O     0.00100    0.01130    2.38939
  6 O    -0.00029    0.00447   -3.05790
  7 Mo    0.00051   -0.17754    0.01164
  8 Mo   -0.00533    0.04248   -0.47880
  9 O     2.59714    0.02692   -0.18900
 10 O    -2.59683    0.03101   -0.19355
 11 O     0.00022   -0.00221    2.28992
 12 O     0.00217    0.01418    0.01894
 13 Mo    0.02323   -0.08590   -0.00830
 14 Mo   -0.01291    0.03109    0.02346
 15 O     0.01970    0.00497   -0.02352
 16 O    -0.00970    0.00918   -0.01633
 17 O    -0.02180   -0.04142   -0.38876
 18 O     0.00946   -0.01657   -0.03144
 19 Mo   -0.06344    0.03464    0.18969
 20 Mo    0.02781   -0.15239    0.63047
 21 O     0.04328   -0.16231   -0.38635
 22 O     0.06430   -0.03154   -0.12813
 23 O     0.04052   -0.03192   -0.17306
 24 O     0.00270    0.00281    0.80471
 25 Mo   -0.00242   -0.03311   -3.12463
 26 Mo   -0.00011   -0.00355    2.36088
 27 O     2.46954   -0.00011   -0.42619
 28 O    -2.46972   -0.00107   -0.42582
 29 O     0.00033    0.02986    2.36655
 30 O    -0.00010   -0.01482   -3.02535
 31 Mo    0.00209    0.23429    0.09395
 32 Mo    0.00352   -0.02521   -0.39618
 33 O     2.62520   -0.01681   -0.24020
 34 O    -2.62890   -0.01389   -0.24323
 35 O    -0.00155    0.07127    2.22291
 36 O    -0.00044   -0.01808    0.07832
 37 Mo    0.00661    0.08215    0.18971
 38 Mo   -0.00895    0.00303   -0.01604
 39 O    -0.00614   -0.02671   -0.01048
 40 O     0.00551   -0.03405   -0.01080
 41 O    -0.01180   -0.33597    0.78754
 42 O     0.00272   -0.01959   -0.00476
 43 Mo    0.02436   -0.06073    0.06981
 44 Mo   -0.04203    0.05112   -2.39357
 45 O    -0.09079    0.27771    0.20750
 46 O     0.08762    0.23908    0.23047
 47 O    -0.00727   -0.03465   -0.05405
 48 O    -0.00233    0.00204    0.80243
 49 Mo   -0.00052   -0.00207   -3.11976
 50 Mo   -0.00045    0.00027    2.34913
 51 O     2.45957    0.00077   -0.42601
 52 O    -2.45927   -0.00002   -0.42573
 53 O    -0.00034    0.02002    2.37319
 54 O    -0.00025    0.01182   -3.02158
 55 Mo    0.00370   -0.02513    0.28859
 56 Mo   -0.00413   -0.06423   -0.24413
 57 O     2.60915    0.02323   -0.25248
 58 O    -2.61301    0.02537   -0.25813
 59 O    -0.00416   -0.03430    2.41966
 60 O    -0.00261   -0.02879    0.08890
 61 Mo    0.01049    0.19977   -0.01559
 62 Mo   -0.00789   -0.05117   -0.01058
 63 O    -0.02408    0.01461    0.00772
 64 O     0.02431    0.02968   -0.00035
 65 O    -0.00091   -0.03396    0.01247
 66 O     0.00740    0.00467   -0.00626
 67 Mo    0.05490    0.23106    0.23084
 68 Mo    0.03248    0.18544    0.22598
 69 O    -0.09865   -0.34374    0.53962
 70 O     0.05574   -0.31602    0.43795
 71 O    -0.00526   -0.07955   -0.21665
 72 N     0.06521   -0.09763   -0.01071
 73 N    -0.11551   -0.00876    0.06510
 74 O     0.03950    0.46624   -0.24738
 75 H    -0.10678    0.08844    0.10659

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O  H O                 
                                   
          O       N                
           Mo   ON  Mo O           
        O   O      Mo              
         Mo   O     O O            
          O Mo   MoO               
       Mo   O  O    O   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.595370    1.324947   24.573111    ( 0.0000,  0.0000,  0.0000)
  73 N      3.755587    1.373975   25.694556    ( 0.0000,  0.0000,  0.0000)
  74 O      3.119192    3.174106   26.196836    ( 0.0000,  0.0000,  0.0000)
  75 H      2.181014    2.903010   26.244547    ( 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  01:39:21  -2.64   +inf  -637.692879    3      1      
iter:   2  01:41:27  -2.35  -2.52  -640.974951    34     1      
iter:   3  01:43:34  -2.38  -1.84  -639.606966    3      1      
iter:   4  01:45:41  -2.92  -1.92  -637.773793    3      1      
iter:   5  01:47:47  -3.31  -2.48  -637.649388    3      1      
iter:   6  01:49:53  -3.91  -3.12  -637.629606    3      1      
iter:   7  01:52:00  -3.69  -3.30  -637.609178    3      1      
iter:   8  01:54:06  -4.46  -3.56  -637.612787    3      1      
iter:   9  01:56:14  -4.79  -3.77  -637.612210    2      1      
iter:  10  01:58:22  -4.65  -3.78  -637.606292    2      1      
iter:  11  02:00:30  -5.04  -3.33  -637.611124    3      1      
iter:  12  02:02:38  -5.46  -3.90  -637.609580    2      1      
iter:  13  02:04:45  -5.51  -4.04  -637.610303    3      1      
iter:  14  02:06:52  -5.64  -4.13  -637.610094    2      1      
iter:  15  02:08:58  -5.92  -4.37  -637.608922    2      1      
iter:  16  02:11:04  -6.27  -4.10  -637.609134    2      1      
iter:  17  02:13:11  -6.36  -4.20  -637.609701    2      1      
iter:  18  02:15:17  -6.46  -4.64  -637.609783    2      1      
iter:  19  02:17:23  -6.91  -4.81  -637.609694    2      1      
iter:  20  02:19:30  -6.82  -4.75  -637.610268    2      1      
iter:  21  02:21:37  -7.05  -4.53  -637.609825    2      1      
iter:  22  02:23:37  -7.62  -5.17  -637.609878    2      1      

Converged after 22 iterations.

Dipole moment: (-56.399865, -47.580474, -0.959796) |e|*Ang

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

Kinetic:       +214.356939
Potential:     -423.731096
External:        +0.000000
XC:            -440.547481
Entropy (-ST):   -1.327762
Local:          +12.975640
--------------------------
Free energy:   -638.273759
Extrapolated:  -637.609878

Fermi level: -5.78267

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69481    0.06522
  0   319     -5.68971    0.06289
  0   320     -5.65311    0.04776
  0   321     -5.55973    0.02159

  1   318     -5.91856    0.35360
  1   319     -5.88276    0.32499
  1   320     -5.85857    0.30274
  1   321     -5.82303    0.26647



Forces in eV/Ang:
  0 O    -0.00046    0.00519    0.79971
  1 Mo    0.00187   -0.00469   -3.10851
  2 Mo    0.00004    0.00263    2.36320
  3 O     2.46682    0.00171   -0.42281
  4 O    -2.46591    0.00042   -0.42317
  5 O     0.00101    0.01130    2.38902
  6 O    -0.00029    0.00451   -3.05872
  7 Mo    0.00046   -0.17750    0.01145
  8 Mo   -0.00551    0.04254   -0.47886
  9 O     2.59748    0.02684   -0.18906
 10 O    -2.59703    0.03107   -0.19360
 11 O     0.00020   -0.00223    2.29001
 12 O     0.00217    0.01427    0.01884
 13 Mo    0.02420   -0.08587   -0.00785
 14 Mo   -0.01291    0.03126    0.02414
 15 O     0.01986    0.00513   -0.02323
 16 O    -0.01001    0.00927   -0.01611
 17 O    -0.02444   -0.04282   -0.39024
 18 O     0.00941   -0.01650   -0.03097
 19 Mo   -0.06515    0.03460    0.18959
 20 Mo    0.03551   -0.14771    0.63247
 21 O     0.04583   -0.16601   -0.39010
 22 O     0.06494   -0.03087   -0.12372
 23 O     0.03982   -0.03169   -0.17254
 24 O     0.00280    0.00281    0.80476
 25 Mo   -0.00248   -0.03307   -3.12540
 26 Mo   -0.00012   -0.00355    2.36007
 27 O     2.46924   -0.00009   -0.42645
 28 O    -2.46944   -0.00107   -0.42606
 29 O     0.00034    0.02984    2.36621
 30 O    -0.00008   -0.01485   -3.02614
 31 Mo    0.00210    0.23426    0.09373
 32 Mo    0.00374   -0.02525   -0.39631
 33 O     2.62548   -0.01682   -0.24032
 34 O    -2.62923   -0.01387   -0.24335
 35 O    -0.00155    0.07129    2.22312
 36 O    -0.00050   -0.01812    0.07836
 37 Mo    0.00648    0.08198    0.18991
 38 Mo   -0.00887    0.00324   -0.01525
 39 O    -0.00601   -0.02698   -0.01027
 40 O     0.00541   -0.03413   -0.01065
 41 O    -0.01106   -0.33688    0.79062
 42 O     0.00272   -0.01943   -0.00506
 43 Mo    0.02428   -0.06083    0.06954
 44 Mo   -0.04695    0.05372   -2.41115
 45 O    -0.08599    0.27962    0.20825
 46 O     0.08695    0.23827    0.23078
 47 O    -0.00936   -0.03464   -0.05456
 48 O    -0.00240    0.00204    0.80248
 49 Mo   -0.00055   -0.00202   -3.12049
 50 Mo   -0.00045    0.00027    2.34829
 51 O     2.45927    0.00079   -0.42628
 52 O    -2.45896   -0.00004   -0.42599
 53 O    -0.00035    0.02004    2.37285
 54 O    -0.00023    0.01183   -3.02234
 55 Mo    0.00370   -0.02513    0.28843
 56 Mo   -0.00423   -0.06416   -0.24442
 57 O     2.60939    0.02316   -0.25253
 58 O    -2.61332    0.02539   -0.25825
 59 O    -0.00420   -0.03434    2.41991
 60 O    -0.00272   -0.02919    0.08897
 61 Mo    0.01043    0.20031   -0.01452
 62 Mo   -0.00785   -0.05149   -0.01013
 63 O    -0.02406    0.01454    0.00784
 64 O     0.02416    0.02984   -0.00022
 65 O    -0.00087   -0.03383    0.01301
 66 O     0.00763    0.00444   -0.00636
 67 Mo    0.05666    0.23077    0.23117
 68 Mo    0.03331    0.18595    0.22457
 69 O    -0.09932   -0.34424    0.54218
 70 O     0.05609   -0.31619    0.43972
 71 O    -0.00554   -0.07947   -0.21640
 72 N     0.05106   -0.08585   -0.00331
 73 N    -0.10409   -0.01180    0.06212
 74 O     0.01677    0.44954   -0.24055
 75 H    -0.08587    0.09709    0.10105

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
               H O                 
            O                      
          O       N                
           Mo   ON  Mo O           
        O   O      Mo              
         Mo   O     O O            
          O Mo   MoO               
       Mo   O  O    O   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.600248    1.326113   24.572301    ( 0.0000,  0.0000,  0.0000)
  73 N      3.755819    1.374193   25.694558    ( 0.0000,  0.0000,  0.0000)
  74 O      3.094856    3.164892   26.207268    ( 0.0000,  0.0000,  0.0000)
  75 H      2.160258    2.882059   26.251472    ( 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  02:32:53  -2.67   +inf  -637.650744    3      1      
iter:   2  02:34:59  -2.50  -2.61  -639.854663    4      1      
iter:   3  02:37:07  -2.51  -1.93  -639.217344    3      1      
iter:   4  02:39:14  -3.01  -1.96  -637.711197    3      1      
iter:   5  02:41:21  -3.41  -2.58  -637.634980    3      1      
iter:   6  02:43:27  -4.02  -3.16  -637.618378    3      1      
iter:   7  02:45:33  -3.88  -3.36  -637.602422    3      1      
iter:   8  02:47:39  -4.69  -3.74  -637.605441    3      1      
iter:   9  02:49:45  -4.75  -3.82  -637.606732    3      1      
iter:  10  02:51:52  -4.72  -3.60  -637.599482    3      1      
iter:  11  02:53:58  -4.93  -3.29  -637.603726    3      1      
iter:  12  02:56:04  -5.42  -4.01  -637.603024    2      1      
iter:  13  02:58:10  -5.64  -4.09  -637.603702    3      1      
iter:  14  03:00:16  -5.60  -4.11  -637.602086    2      1      
iter:  15  03:02:22  -6.12  -4.07  -637.603012    2      1      
iter:  16  03:04:28  -6.28  -4.66  -637.602369    2      1      
iter:  17  03:06:34  -6.31  -4.22  -637.602877    2      1      
iter:  18  03:08:40  -6.53  -4.65  -637.602977    2      1      
iter:  19  03:10:47  -6.96  -4.61  -637.603145    2      1      
iter:  20  03:12:54  -7.01  -4.80  -637.602921    2      1      
iter:  21  03:14:54  -7.16  -4.93  -637.603137    2      1      
iter:  22  03:16:54  -7.63  -4.94  -637.603123    2      1      

Converged after 22 iterations.

Dipole moment: (-56.394698, -47.579398, -0.964851) |e|*Ang

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

Kinetic:       +214.398476
Potential:     -423.756912
External:        +0.000000
XC:            -440.549616
Entropy (-ST):   -1.328474
Local:          +12.969166
--------------------------
Free energy:   -638.267360
Extrapolated:  -637.603123

Fermi level: -5.78743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69948    0.06517
  0   319     -5.69449    0.06290
  0   320     -5.65789    0.04776
  0   321     -5.56447    0.02158

  1   318     -5.92306    0.35340
  1   319     -5.88741    0.32489
  1   320     -5.86345    0.30284
  1   321     -5.82780    0.26647



Forces in eV/Ang:
  0 O    -0.00050    0.00520    0.80003
  1 Mo    0.00195   -0.00479   -3.10824
  2 Mo    0.00005    0.00262    2.36364
  3 O     2.46696    0.00172   -0.42255
  4 O    -2.46604    0.00040   -0.42291
  5 O     0.00104    0.01133    2.38913
  6 O    -0.00029    0.00452   -3.05831
  7 Mo    0.00041   -0.17750    0.01162
  8 Mo   -0.00571    0.04255   -0.47842
  9 O     2.59732    0.02672   -0.18902
 10 O    -2.59673    0.03109   -0.19354
 11 O     0.00018   -0.00228    2.28976
 12 O     0.00220    0.01459    0.01879
 13 Mo    0.02536   -0.08547   -0.00866
 14 Mo   -0.01288    0.03142    0.02336
 15 O     0.01987    0.00539   -0.02348
 16 O    -0.01018    0.00941   -0.01646
 17 O    -0.02775   -0.04416   -0.39358
 18 O     0.00936   -0.01652   -0.03113
 19 Mo   -0.06680    0.03412    0.18915
 20 Mo    0.04593   -0.14172    0.63226
 21 O     0.04936   -0.16999   -0.39582
 22 O     0.06480   -0.03004   -0.11998
 23 O     0.03970   -0.03167   -0.17175
 24 O     0.00288    0.00279    0.80504
 25 Mo   -0.00254   -0.03303   -3.12515
 26 Mo   -0.00013   -0.00354    2.36049
 27 O     2.46935   -0.00007   -0.42620
 28 O    -2.46956   -0.00107   -0.42580
 29 O     0.00034    0.02980    2.36639
 30 O    -0.00007   -0.01486   -3.02567
 31 Mo    0.00211    0.23424    0.09391
 32 Mo    0.00398   -0.02527   -0.39596
 33 O     2.62528   -0.01681   -0.24027
 34 O    -2.62906   -0.01386   -0.24330
 35 O    -0.00152    0.07129    2.22275
 36 O    -0.00045   -0.01838    0.07838
 37 Mo    0.00657    0.08136    0.18916
 38 Mo   -0.00876    0.00336   -0.01553
 39 O    -0.00581   -0.02733   -0.01066
 40 O     0.00521   -0.03424   -0.01112
 41 O    -0.01028   -0.33759    0.79337
 42 O     0.00279   -0.01914   -0.00553
 43 Mo    0.02435   -0.06014    0.06931
 44 Mo   -0.05154    0.05666   -2.43028
 45 O    -0.08067    0.28157    0.20666
 46 O     0.08598    0.23717    0.23091
 47 O    -0.01056   -0.03446   -0.05464
 48 O    -0.00245    0.00205    0.80274
 49 Mo   -0.00058   -0.00197   -3.12016
 50 Mo   -0.00045    0.00026    2.34871
 51 O     2.45938    0.00081   -0.42602
 52 O    -2.45907   -0.00005   -0.42573
 53 O    -0.00035    0.02005    2.37305
 54 O    -0.00021    0.01185   -3.02185
 55 Mo    0.00371   -0.02510    0.28859
 56 Mo   -0.00434   -0.06411   -0.24428
 57 O     2.60907    0.02313   -0.25248
 58 O    -2.61308    0.02545   -0.25827
 59 O    -0.00425   -0.03433    2.41961
 60 O    -0.00292   -0.02951    0.08895
 61 Mo    0.01029    0.20062   -0.01443
 62 Mo   -0.00780   -0.05167   -0.01070
 63 O    -0.02409    0.01445    0.00750
 64 O     0.02407    0.02997   -0.00051
 65 O    -0.00086   -0.03387    0.01287
 66 O     0.00786    0.00418   -0.00653
 67 Mo    0.05856    0.23073    0.23125
 68 Mo    0.03411    0.18644    0.22309
 69 O    -0.09908   -0.34488    0.54313
 70 O     0.05554   -0.31671    0.44016
 71 O    -0.00567   -0.07957   -0.21615
 72 N     0.04653   -0.07897    0.01306
 73 N    -0.10208   -0.01752    0.05125
 74 O     0.02932    0.43399   -0.23341
 75 H    -0.10816    0.08420    0.10360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
              H  O                 
            O                      
          O       N                
           Mo   ON  Mo O           
        O   O      Mo              
         Mo   O     O O            
          O Mo   MoO               
       Mo   O  O    O   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.604919    1.327461   24.571811    ( 0.0000,  0.0000,  0.0000)
  73 N      3.756151    1.374274   25.694777    ( 0.0000,  0.0000,  0.0000)
  74 O      3.070615    3.155636   26.217679    ( 0.0000,  0.0000,  0.0000)
  75 H      2.138966    2.860663   26.258403    ( 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  03:26:15  -2.68   +inf  -637.665832    3      1      
iter:   2  03:28:22  -2.40  -2.54  -640.636163    4      1      
iter:   3  03:30:28  -2.42  -1.86  -639.482933    3      1      
iter:   4  03:32:34  -2.98  -1.93  -637.742603    3      1      
iter:   5  03:34:41  -3.34  -2.50  -637.634862    3      1      
iter:   6  03:36:50  -3.94  -3.12  -637.615538    3      1      
iter:   7  03:38:59  -3.72  -3.30  -637.594959    3      1      
iter:   8  03:41:06  -4.51  -3.61  -637.598830    3      1      
iter:   9  03:43:14  -4.81  -3.80  -637.599098    2      1      
iter:  10  03:45:21  -4.71  -3.69  -637.592604    3      1      
iter:  11  03:47:27  -4.85  -3.27  -637.596885    3      1      
iter:  12  03:49:35  -5.37  -3.98  -637.596128    2      1      
iter:  13  03:51:42  -5.60  -4.06  -637.596530    3      1      
iter:  14  03:53:48  -5.66  -4.19  -637.596335    2      1      
iter:  15  03:55:56  -5.84  -4.41  -637.595271    2      1      
iter:  16  03:58:04  -6.28  -4.14  -637.595569    2      1      
iter:  17  04:00:12  -6.55  -4.30  -637.595808    2      1      
iter:  18  04:02:18  -6.32  -4.49  -637.596379    2      1      
iter:  19  04:04:25  -6.84  -4.57  -637.596147    2      1      
iter:  20  04:06:32  -7.04  -4.70  -637.596191    2      1      
iter:  21  04:08:39  -7.14  -4.99  -637.596437    2      1      
iter:  22  04:10:46  -7.18  -4.62  -637.595951    2      1      
iter:  23  04:12:54  -7.50  -4.85  -637.596088    2      1      

Converged after 23 iterations.

Dipole moment: (-56.390161, -47.578901, -0.968625) |e|*Ang

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

Kinetic:       +214.351109
Potential:     -423.717348
External:        +0.000000
XC:            -440.540865
Entropy (-ST):   -1.329709
Local:          +12.975870
--------------------------
Free energy:   -638.260943
Extrapolated:  -637.596088

Fermi level: -5.79088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.70289    0.06515
  0   319     -5.69803    0.06294
  0   320     -5.66160    0.04786
  0   321     -5.56793    0.02158

  1   318     -5.92621    0.35318
  1   319     -5.89099    0.32501
  1   320     -5.86691    0.30285
  1   321     -5.83130    0.26652



Forces in eV/Ang:
  0 O    -0.00054    0.00522    0.79976
  1 Mo    0.00202   -0.00491   -3.10811
  2 Mo    0.00006    0.00262    2.36411
  3 O     2.46744    0.00173   -0.42237
  4 O    -2.46650    0.00038   -0.42273
  5 O     0.00106    0.01134    2.38950
  6 O    -0.00028    0.00456   -3.05826
  7 Mo    0.00036   -0.17749    0.01205
  8 Mo   -0.00593    0.04259   -0.47811
  9 O     2.59751    0.02667   -0.18895
 10 O    -2.59678    0.03119   -0.19346
 11 O     0.00016   -0.00232    2.28983
 12 O     0.00218    0.01471    0.01875
 13 Mo    0.02639   -0.08531   -0.00852
 14 Mo   -0.01284    0.03152    0.02384
 15 O     0.01987    0.00556   -0.02330
 16 O    -0.01036    0.00948   -0.01636
 17 O    -0.03093   -0.04568   -0.39499
 18 O     0.00931   -0.01637   -0.03116
 19 Mo   -0.06843    0.03405    0.18880
 20 Mo    0.05485   -0.13557    0.63271
 21 O     0.05142   -0.17362   -0.39980
 22 O     0.06587   -0.02901   -0.11580
 23 O     0.03907   -0.03163   -0.17175
 24 O     0.00298    0.00277    0.80472
 25 Mo   -0.00260   -0.03299   -3.12503
 26 Mo   -0.00014   -0.00354    2.36097
 27 O     2.46982   -0.00005   -0.42603
 28 O    -2.47004   -0.00108   -0.42562
 29 O     0.00034    0.02978    2.36672
 30 O    -0.00004   -0.01492   -3.02559
 31 Mo    0.00213    0.23425    0.09429
 32 Mo    0.00421   -0.02531   -0.39574
 33 O     2.62541   -0.01683   -0.24027
 34 O    -2.62923   -0.01388   -0.24329
 35 O    -0.00151    0.07131    2.22289
 36 O    -0.00055   -0.01841    0.07847
 37 Mo    0.00665    0.08091    0.18947
 38 Mo   -0.00866    0.00362   -0.01469
 39 O    -0.00585   -0.02760   -0.01056
 40 O     0.00524   -0.03430   -0.01109
 41 O    -0.00960   -0.33826    0.79642
 42 O     0.00282   -0.01886   -0.00588
 43 Mo    0.02405   -0.06025    0.06864
 44 Mo   -0.05556    0.05906   -2.44955
 45 O    -0.07557    0.28384    0.20604
 46 O     0.08539    0.23605    0.23115
 47 O    -0.01278   -0.03383   -0.05567
 48 O    -0.00251    0.00206    0.80242
 49 Mo   -0.00062   -0.00192   -3.12001
 50 Mo   -0.00045    0.00025    2.34915
 51 O     2.45984    0.00082   -0.42586
 52 O    -2.45952   -0.00006   -0.42556
 53 O    -0.00035    0.02007    2.37337
 54 O    -0.00019    0.01190   -3.02175
 55 Mo    0.00371   -0.02510    0.28901
 56 Mo   -0.00444   -0.06403   -0.24414
 57 O     2.60918    0.02306   -0.25237
 58 O    -2.61326    0.02548   -0.25824
 59 O    -0.00429   -0.03436    2.41984
 60 O    -0.00298   -0.02990    0.08912
 61 Mo    0.01019    0.20104   -0.01348
 62 Mo   -0.00776   -0.05196   -0.01027
 63 O    -0.02413    0.01442    0.00747
 64 O     0.02399    0.03015   -0.00052
 65 O    -0.00078   -0.03356    0.01354
 66 O     0.00807    0.00383   -0.00674
 67 Mo    0.06003    0.23039    0.23121
 68 Mo    0.03497    0.18683    0.22028
 69 O    -0.09954   -0.34541    0.54502
 70 O     0.05582   -0.31701    0.44140
 71 O    -0.00592   -0.07992   -0.21643
 72 N     0.02065   -0.07645    0.03754
 73 N    -0.09139   -0.02213    0.04478
 74 O    -0.00306    0.41440   -0.25046
 75 H    -0.07146    0.10153    0.09691

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
              H  O                 
            O                      
          O       N                
           Mo   ON  Mo O           
        O   O      Mo              
         Mo   O     O O            
          O Mo   MoO               
       Mo   O  O    O   O          
        O Mo     O  Mo             
            OO    Mo   O           
        Mo         O               
          OO    Mo  MO             
           Mo   OO     O           
        O   O      Mo              
         Mo   O  Mo  O             
       Mo   MO     OO              
        O     O     Mo   O         
          Mo     O  O              
             O    Mo   O           
        Mo         O               
           O    Mo   O             
                                   
                                   
                                   
                                   
                                   

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.610515    1.330069   24.571911    ( 0.0000,  0.0000,  0.0000)
  73 N      3.756187    1.375339   25.695642    ( 0.0000,  0.0000,  0.0000)
  74 O      3.046656    3.146596   26.228883    ( 0.0000,  0.0000,  0.0000)
  75 H      2.117971    2.842807   26.266523    ( 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  04:19:54  -2.71   +inf  -637.612030    3      1      
iter:   2  04:22:05  -2.68  -2.73  -638.557659    4      1      
iter:   3  04:24:16  -2.68  -2.13  -639.091641    3      1      
iter:   4  04:26:26  -3.12  -1.97  -637.656409    3      1      
iter:   5  04:28:35  -3.50  -2.69  -637.614728    3      1      
iter:   6  04:30:43  -4.11  -3.23  -637.600876    3      1      
iter:   7  04:32:49  -4.05  -3.45  -637.589348    3      1      
iter:   8  04:34:56  -4.91  -3.78  -637.591082    3      1      
iter:   9  04:37:03  -4.93  -3.95  -637.594723    3      1      
iter:  10  04:39:10  -4.93  -3.53  -637.588150    3      1      
iter:  11  04:41:17  -5.15  -3.88  -637.591456    3      1      
iter:  12  04:43:25  -5.33  -3.82  -637.589360    3      1      
iter:  13  04:45:32  -5.57  -4.17  -637.589652    2      1      
iter:  14  04:47:39  -5.96  -4.47  -637.588878    2      1      
iter:  15  04:49:46  -6.37  -4.20  -637.589390    2      1      
iter:  16  04:51:53  -6.31  -4.44  -637.589646    2      1      
iter:  17  04:54:00  -6.50  -4.76  -637.589446    2      1      
iter:  18  04:56:07  -6.54  -4.75  -637.589424    2      1      
iter:  19  04:58:14  -6.88  -4.83  -637.589473    2      1      
iter:  20  05:00:21  -7.04  -4.98  -637.589469    2      1      
iter:  21  05:02:27  -7.47  -4.93  -637.589694    2      1      

Converged after 21 iterations.

Dipole moment: (-56.385396, -47.576228, -0.972898) |e|*Ang

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

Kinetic:       +214.353025
Potential:     -423.712604
External:        +0.000000
XC:            -440.538272
Entropy (-ST):   -1.330447
Local:          +12.973380
--------------------------
Free energy:   -638.254918
Extrapolated:  -637.589694

Fermi level: -5.79542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.70758    0.06522
  0   319     -5.70253    0.06292
  0   320     -5.66575    0.04772
  0   321     -5.57242    0.02157

  1   318     -5.93065    0.35311
  1   319     -5.89534    0.32484
  1   320     -5.87168    0.30307
  1   321     -5.83578    0.26646



Forces in eV/Ang:
  0 O    -0.00059    0.00523    0.80019
  1 Mo    0.00209   -0.00503   -3.10899
  2 Mo    0.00007    0.00261    2.36280
  3 O     2.46651    0.00173   -0.42268
  4 O    -2.46557    0.00035   -0.42305
  5 O     0.00109    0.01138    2.38883
  6 O    -0.00028    0.00460   -3.05881
  7 Mo    0.00032   -0.17752    0.01138
  8 Mo   -0.00618    0.04263   -0.47845
  9 O     2.59738    0.02659   -0.18921
 10 O    -2.59651    0.03123   -0.19370
 11 O     0.00013   -0.00234    2.28966
 12 O     0.00218    0.01504    0.01841
 13 Mo    0.02764   -0.08549   -0.00987
 14 Mo   -0.01282    0.03177    0.02335
 15 O     0.02003    0.00583   -0.02352
 16 O    -0.01072    0.00965   -0.01666
 17 O    -0.03495   -0.04768   -0.39488
 18 O     0.00924   -0.01631   -0.03114
 19 Mo   -0.07018    0.03354    0.18839
 20 Mo    0.06811   -0.12592    0.63561
 21 O     0.05406   -0.17645   -0.40360
 22 O     0.06623   -0.02734   -0.11085
 23 O     0.03847   -0.03124   -0.17041
 24 O     0.00306    0.00277    0.80509
 25 Mo   -0.00264   -0.03295   -3.12591
 26 Mo   -0.00016   -0.00354    2.35965
 27 O     2.46888   -0.00003   -0.42635
 28 O    -2.46911   -0.00107   -0.42592
 29 O     0.00034    0.02974    2.36611
 30 O    -0.00003   -0.01491   -3.02614
 31 Mo    0.00212    0.23426    0.09363
 32 Mo    0.00447   -0.02532   -0.39612
 33 O     2.62527   -0.01680   -0.24055
 34 O    -2.62910   -0.01390   -0.24358
 35 O    -0.00151    0.07133    2.22272
 36 O    -0.00051   -0.01869    0.07843
 37 Mo    0.00708    0.08041    0.18856
 38 Mo   -0.00858    0.00375   -0.01498
 39 O    -0.00565   -0.02798   -0.01093
 40 O     0.00495   -0.03440   -0.01159
 41 O    -0.00894   -0.33855    0.79863
 42 O     0.00295   -0.01875   -0.00613
 43 Mo    0.02366   -0.05954    0.06863
 44 Mo   -0.05891    0.06155   -2.46773
 45 O    -0.07008    0.28558    0.20464
 46 O     0.08410    0.23454    0.23229
 47 O    -0.01419   -0.03426   -0.05490
 48 O    -0.00255    0.00205    0.80279
 49 Mo   -0.00067   -0.00186   -3.12082
 50 Mo   -0.00045    0.00026    2.34782
 51 O     2.45889    0.00084   -0.42619
 52 O    -2.45857   -0.00007   -0.42589
 53 O    -0.00034    0.02008    2.37275
 54 O    -0.00016    0.01188   -3.02227
 55 Mo    0.00370   -0.02509    0.28842
 56 Mo   -0.00455   -0.06400   -0.24466
 57 O     2.60891    0.02300   -0.25262
 58 O    -2.61308    0.02552   -0.25857
 59 O    -0.00433   -0.03440    2.41971
 60 O    -0.00316   -0.03024    0.08900
 61 Mo    0.01003    0.20144   -0.01344
 62 Mo   -0.00769   -0.05225   -0.01099
 63 O    -0.02399    0.01431    0.00721
 64 O     0.02375    0.03022   -0.00079
 65 O    -0.00077   -0.03321    0.01328
 66 O     0.00832    0.00374   -0.00671
 67 Mo    0.06141    0.23050    0.23075
 68 Mo    0.03581    0.18672    0.22033
 69 O    -0.09907   -0.34604    0.54667
 70 O     0.05525   -0.31757    0.44254
 71 O    -0.00606   -0.07968   -0.21524
 72 N     0.00728   -0.04995    0.05650
 73 N    -0.08906   -0.02605    0.05266
 74 O     0.03152    0.39491   -0.22841
 75 H    -0.08618    0.08496    0.09597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.616663    1.334086   24.572462    ( 0.0000,  0.0000,  0.0000)
  73 N      3.756182    1.377378   25.697060    ( 0.0000,  0.0000,  0.0000)
  74 O      3.023345    3.138807   26.241177    ( 0.0000,  0.0000,  0.0000)
  75 H      2.096620    2.823494   26.273924    ( 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  05:10:27  -2.70   +inf  -637.647796    3      1      
iter:   2  05:12:34  -2.41  -2.54  -640.908515    4      1      
iter:   3  05:14:40  -2.49  -1.84  -638.667413    3      1      
iter:   4  05:16:46  -3.06  -2.05  -637.679786    3      1      
iter:   5  05:18:53  -3.49  -2.61  -637.614417    3      1      
iter:   6  05:21:00  -4.12  -3.14  -637.597716    3      1      
iter:   7  05:23:08  -3.93  -3.36  -637.580723    3      1      
iter:   8  05:25:18  -4.76  -3.85  -637.584484    3      1      
iter:   9  05:27:27  -4.83  -3.82  -637.581350    3      1      
iter:  10  05:29:35  -4.87  -3.57  -637.585133    3      1      
iter:  11  05:31:43  -5.14  -3.61  -637.583254    3      1      
iter:  12  05:33:50  -5.44  -4.01  -637.581947    2      1      
iter:  13  05:35:58  -5.52  -4.11  -637.581902    2      1      
iter:  14  05:38:06  -5.77  -4.23  -637.582160    2      1      
iter:  15  05:40:14  -6.20  -4.38  -637.581921    2      1      
iter:  16  05:42:21  -6.43  -4.30  -637.582295    2      1      
iter:  17  05:44:29  -6.43  -4.58  -637.582644    2      1      
iter:  18  05:46:38  -6.88  -4.75  -637.582166    2      1      
iter:  19  05:48:48  -6.97  -4.54  -637.582542    2      1      
iter:  20  05:50:56  -7.05  -5.02  -637.582563    2      1      
iter:  21  05:52:58  -7.20  -5.08  -637.582427    2      1      
iter:  22  05:55:00  -7.58  -5.20  -637.582455    2      1      

Converged after 22 iterations.

Dipole moment: (-56.380664, -47.572828, -0.977796) |e|*Ang

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

Kinetic:       +214.289880
Potential:     -423.665500
External:        +0.000000
XC:            -440.516394
Entropy (-ST):   -1.332055
Local:          +12.975586
--------------------------
Free energy:   -638.248482
Extrapolated:  -637.582455

Fermi level: -5.79958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.71156    0.06515
  0   319     -5.70684    0.06299
  0   320     -5.67035    0.04788
  0   321     -5.57661    0.02158

  1   318     -5.93441    0.35283
  1   319     -5.89968    0.32501
  1   320     -5.87578    0.30302
  1   321     -5.84000    0.26653



Forces in eV/Ang:
  0 O    -0.00065    0.00524    0.80041
  1 Mo    0.00215   -0.00516   -3.10826
  2 Mo    0.00008    0.00262    2.36442
  3 O     2.46760    0.00174   -0.42221
  4 O    -2.46665    0.00034   -0.42258
  5 O     0.00112    0.01139    2.38947
  6 O    -0.00028    0.00463   -3.05814
  7 Mo    0.00027   -0.17748    0.01230
  8 Mo   -0.00647    0.04270   -0.47761
  9 O     2.59752    0.02653   -0.18874
 10 O    -2.59650    0.03132   -0.19323
 11 O     0.00010   -0.00241    2.28994
 12 O     0.00213    0.01521    0.01874
 13 Mo    0.02899   -0.08593   -0.01053
 14 Mo   -0.01273    0.03195    0.02342
 15 O     0.01997    0.00614   -0.02323
 16 O    -0.01091    0.00975   -0.01652
 17 O    -0.03941   -0.04999   -0.39295
 18 O     0.00920   -0.01612   -0.03129
 19 Mo   -0.07189    0.03363    0.18795
 20 Mo    0.08221   -0.11459    0.63962
 21 O     0.05467   -0.17909   -0.40571
 22 O     0.06845   -0.02503   -0.10454
 23 O     0.03783   -0.03132   -0.17098
 24 O     0.00315    0.00274    0.80527
 25 Mo   -0.00268   -0.03290   -3.12519
 26 Mo   -0.00016   -0.00353    2.36128
 27 O     2.46995   -0.00001   -0.42590
 28 O    -2.47020   -0.00107   -0.42545
 29 O     0.00035    0.02970    2.36673
 30 O     0.00000   -0.01496   -3.02542
 31 Mo    0.00212    0.23421    0.09449
 32 Mo    0.00470   -0.02539   -0.39542
 33 O     2.62539   -0.01679   -0.24011
 34 O    -2.62923   -0.01393   -0.24313
 35 O    -0.00151    0.07133    2.22290
 36 O    -0.00057   -0.01880    0.07882
 37 Mo    0.00768    0.07974    0.18896
 38 Mo   -0.00846    0.00382   -0.01433
 39 O    -0.00577   -0.02835   -0.01086
 40 O     0.00494   -0.03451   -0.01163
 41 O    -0.00834   -0.33880    0.80152
 42 O     0.00304   -0.01861   -0.00660
 43 Mo    0.02299   -0.05990    0.06777
 44 Mo   -0.06149    0.06469   -2.48893
 45 O    -0.06487    0.28843    0.20200
 46 O     0.08344    0.23328    0.23350
 47 O    -0.01601   -0.03386   -0.05618
 48 O    -0.00259    0.00206    0.80294
 49 Mo   -0.00074   -0.00181   -3.12007
 50 Mo   -0.00045    0.00024    2.34941
 51 O     2.45996    0.00085   -0.42574
 52 O    -2.45963   -0.00009   -0.42543
 53 O    -0.00033    0.02011    2.37333
 54 O    -0.00014    0.01194   -3.02152
 55 Mo    0.00369   -0.02507    0.28928
 56 Mo   -0.00464   -0.06391   -0.24396
 57 O     2.60895    0.02293   -0.25211
 58 O    -2.61323    0.02554   -0.25815
 59 O    -0.00438   -0.03439    2.41996
 60 O    -0.00324   -0.03065    0.08927
 61 Mo    0.00982    0.20176   -0.01253
 62 Mo   -0.00764   -0.05241   -0.01079
 63 O    -0.02410    0.01429    0.00704
 64 O     0.02378    0.03039   -0.00094
 65 O    -0.00074   -0.03256    0.01421
 66 O     0.00857    0.00363   -0.00699
 67 Mo    0.06247    0.23037    0.23059
 68 Mo    0.03665    0.18637    0.21688
 69 O    -0.09935   -0.34658    0.54856
 70 O     0.05562   -0.31809    0.44399
 71 O    -0.00626   -0.07999   -0.21585
 72 N    -0.01113   -0.02459    0.06961
 73 N    -0.08604   -0.03321    0.04765
 74 O    -0.04351    0.36840   -0.22156
 75 H    -0.01957    0.10637    0.08990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.622206    1.337690   24.573003    ( 0.0000,  0.0000,  0.0000)
  73 N      3.756447    1.379079   25.698373    ( 0.0000,  0.0000,  0.0000)
  74 O      2.999514    3.130719   26.253090    ( 0.0000,  0.0000,  0.0000)
  75 H      2.075450    2.803962   26.281259    ( 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  06:11:56  -2.71   +inf  -637.584407    3      1      
iter:   2  06:14:04  -2.85  -2.84  -638.068601    4      1      
iter:   3  06:16:11  -2.92  -2.30  -638.438843    3      1      
iter:   4  06:18:19  -3.42  -2.08  -637.605708    3      1      
iter:   5  06:20:28  -3.76  -2.86  -637.592166    3      1      
iter:   6  06:22:37  -4.35  -3.34  -637.581571    3      1      
iter:   7  06:24:46  -4.37  -3.62  -637.575265    3      1      
iter:   8  06:26:55  -5.22  -3.96  -637.576881    3      1      
iter:   9  06:29:04  -4.94  -3.93  -637.581851    3      1      
iter:  10  06:31:14  -4.79  -3.50  -637.575705    2      1      
iter:  11  06:33:22  -5.27  -4.16  -637.574490    2      1      
iter:  12  06:35:30  -5.83  -4.01  -637.576290    3      1      
iter:  13  06:37:38  -5.80  -4.08  -637.575549    3      1      
iter:  14  06:39:45  -6.07  -4.52  -637.575023    2      1      
iter:  15  06:41:53  -6.52  -4.32  -637.575487    2      1      
iter:  16  06:44:01  -6.44  -4.50  -637.575176    2      1      
iter:  17  06:46:09  -6.44  -4.55  -637.575546    2      1      
iter:  18  06:48:17  -7.11  -4.68  -637.575400    2      1      
iter:  19  06:50:24  -7.11  -4.87  -637.575638    2      1      
iter:  20  06:52:30  -7.31  -4.87  -637.575322    2      1      
iter:  21  06:54:32  -7.52  -4.84  -637.575622    2      1      

Converged after 21 iterations.

Dipole moment: (-56.375626, -47.570038, -0.982314) |e|*Ang

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

Kinetic:       +214.180778
Potential:     -423.575915
External:        +0.000000
XC:            -440.489429
Entropy (-ST):   -1.333063
Local:          +12.975475
--------------------------
Free energy:   -638.242154
Extrapolated:  -637.575622

Fermi level: -5.80447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.71662    0.06522
  0   319     -5.71168    0.06297
  0   320     -5.67489    0.04775
  0   321     -5.58148    0.02158

  1   318     -5.93922    0.35276
  1   319     -5.90438    0.32484
  1   320     -5.88092    0.30326
  1   321     -5.84487    0.26651



Forces in eV/Ang:
  0 O    -0.00071    0.00526    0.80041
  1 Mo    0.00221   -0.00529   -3.10955
  2 Mo    0.00009    0.00261    2.36263
  3 O     2.46667    0.00174   -0.42263
  4 O    -2.46572    0.00032   -0.42300
  5 O     0.00115    0.01143    2.38899
  6 O    -0.00027    0.00468   -3.05877
  7 Mo    0.00024   -0.17755    0.01180
  8 Mo   -0.00673    0.04273   -0.47807
  9 O     2.59744    0.02649   -0.18908
 10 O    -2.59628    0.03138   -0.19356
 11 O     0.00008   -0.00244    2.28982
 12 O     0.00210    0.01557    0.01837
 13 Mo    0.03015   -0.08629   -0.01185
 14 Mo   -0.01268    0.03217    0.02272
 15 O     0.02014    0.00639   -0.02327
 16 O    -0.01131    0.00988   -0.01665
 17 O    -0.04342   -0.05241   -0.39119
 18 O     0.00912   -0.01599   -0.03148
 19 Mo   -0.07318    0.03347    0.18857
 20 Mo    0.09508   -0.10283    0.64233
 21 O     0.05594   -0.18093   -0.40770
 22 O     0.06935   -0.02285   -0.09927
 23 O     0.03744   -0.03104   -0.16899
 24 O     0.00322    0.00273    0.80518
 25 Mo   -0.00271   -0.03284   -3.12652
 26 Mo   -0.00017   -0.00353    2.35950
 27 O     2.46901    0.00000   -0.42633
 28 O    -2.46927   -0.00107   -0.42586
 29 O     0.00034    0.02965    2.36633
 30 O     0.00002   -0.01495   -3.02606
 31 Mo    0.00212    0.23426    0.09398
 32 Mo    0.00493   -0.02539   -0.39592
 33 O     2.62532   -0.01677   -0.24049
 34 O    -2.62917   -0.01398   -0.24352
 35 O    -0.00150    0.07136    2.22278
 36 O    -0.00059   -0.01908    0.07879
 37 Mo    0.00823    0.07916    0.18844
 38 Mo   -0.00836    0.00414   -0.01462
 39 O    -0.00560   -0.02871   -0.01108
 40 O     0.00465   -0.03461   -0.01195
 41 O    -0.00776   -0.33891    0.80377
 42 O     0.00314   -0.01813   -0.00671
 43 Mo    0.02275   -0.05928    0.06870
 44 Mo   -0.06419    0.06734   -2.50751
 45 O    -0.05961    0.29011    0.20000
 46 O     0.08199    0.23145    0.23506
 47 O    -0.01748   -0.03380   -0.05537
 48 O    -0.00261    0.00206    0.80287
 49 Mo   -0.00079   -0.00176   -3.12131
 50 Mo   -0.00045    0.00024    2.34762
 51 O     2.45902    0.00086   -0.42617
 52 O    -2.45868   -0.00010   -0.42586
 53 O    -0.00031    0.02014    2.37289
 54 O    -0.00011    0.01192   -3.02213
 55 Mo    0.00369   -0.02506    0.28887
 56 Mo   -0.00474   -0.06388   -0.24450
 57 O     2.60878    0.02288   -0.25243
 58 O    -2.61314    0.02557   -0.25855
 59 O    -0.00442   -0.03444    2.41992
 60 O    -0.00335   -0.03103    0.08915
 61 Mo    0.00960    0.20223   -0.01215
 62 Mo   -0.00755   -0.05284   -0.01165
 63 O    -0.02387    0.01423    0.00697
 64 O     0.02353    0.03046   -0.00101
 65 O    -0.00069   -0.03206    0.01401
 66 O     0.00876    0.00327   -0.00680
 67 Mo    0.06367    0.23006    0.23130
 68 Mo    0.03718    0.18583    0.21680
 69 O    -0.09888   -0.34716    0.54995
 70 O     0.05523   -0.31866    0.44492
 71 O    -0.00639   -0.08004   -0.21463
 72 N    -0.04759   -0.01558    0.10310
 73 N    -0.08755   -0.04036    0.03245
 74 O    -0.10691    0.34013   -0.24050
 75 H     0.02063    0.12471    0.08610

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.621847    1.339769   24.573256    ( 0.0000,  0.0000,  0.0000)
  73 N      3.754532    1.380847   25.698818    ( 0.0000,  0.0000,  0.0000)
  74 O      3.001203    3.131581   26.251843    ( 0.0000,  0.0000,  0.0000)
  75 H      2.078704    2.805553   26.281104    ( 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  07:05:14  -4.24   +inf  -637.581213    3      1      
iter:   2  07:07:22  -3.27  -2.89  -638.345299    3      1      
iter:   3  07:09:29  -3.45  -2.18  -637.577770    3      1      
iter:   4  07:11:37  -4.52  -3.10  -637.579197    2      1      
iter:   5  07:13:44  -4.89  -3.81  -637.578261    2      1      
iter:   6  07:15:51  -5.25  -4.05  -637.577043    3      1      
iter:   7  07:17:57  -5.55  -4.38  -637.576674    2      1      
iter:   8  07:20:03  -5.69  -4.50  -637.576462    2      1      
iter:   9  07:22:09  -5.84  -4.65  -637.576031    2      1      
iter:  10  07:24:14  -6.23  -4.44  -637.576779    2      1      
iter:  11  07:26:20  -6.58  -4.58  -637.576403    2      1      
iter:  12  07:28:25  -6.82  -4.71  -637.576606    2      1      
iter:  13  07:30:31  -7.01  -4.85  -637.576432    2      1      
iter:  14  07:32:37  -7.32  -5.17  -637.576566    2      1      
iter:  15  07:34:43  -7.50  -4.98  -637.576443    2      1      

Converged after 15 iterations.

Dipole moment: (-56.376127, -47.567190, -0.980918) |e|*Ang

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

Kinetic:       +214.296979
Potential:     -423.667301
External:        +0.000000
XC:            -440.522166
Entropy (-ST):   -1.332884
Local:          +12.982487
--------------------------
Free energy:   -638.242885
Extrapolated:  -637.576443

Fermi level: -5.80270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.71475    0.06517
  0   319     -5.71000    0.06301
  0   320     -5.67340    0.04785
  0   321     -5.57973    0.02158

  1   318     -5.93737    0.35271
  1   319     -5.90276    0.32496
  1   320     -5.87903    0.30313
  1   321     -5.84303    0.26643



Forces in eV/Ang:
  0 O    -0.00072    0.00526    0.80034
  1 Mo    0.00222   -0.00528   -3.10835
  2 Mo    0.00009    0.00260    2.36410
  3 O     2.46753    0.00174   -0.42206
  4 O    -2.46657    0.00031   -0.42244
  5 O     0.00115    0.01141    2.38946
  6 O    -0.00027    0.00465   -3.05816
  7 Mo    0.00022   -0.17754    0.01189
  8 Mo   -0.00677    0.04276   -0.47805
  9 O     2.59749    0.02646   -0.18881
 10 O    -2.59630    0.03139   -0.19330
 11 O     0.00008   -0.00245    2.28981
 12 O     0.00212    0.01543    0.01862
 13 Mo    0.03035   -0.08691   -0.01135
 14 Mo   -0.01267    0.03211    0.02370
 15 O     0.02009    0.00638   -0.02277
 16 O    -0.01130    0.00981   -0.01625
 17 O    -0.04364   -0.05260   -0.39016
 18 O     0.00915   -0.01586   -0.03085
 19 Mo   -0.07308    0.03420    0.18662
 20 Mo    0.09611   -0.10189    0.64761
 21 O     0.05392   -0.18061   -0.40658
 22 O     0.07113   -0.02216   -0.09833
 23 O     0.03763   -0.03147   -0.17153
 24 O     0.00323    0.00274    0.80514
 25 Mo   -0.00272   -0.03288   -3.12532
 26 Mo   -0.00017   -0.00352    2.36097
 27 O     2.46985    0.00002   -0.42576
 28 O    -2.47011   -0.00107   -0.42529
 29 O     0.00035    0.02968    2.36681
 30 O     0.00002   -0.01499   -3.02541
 31 Mo    0.00212    0.23426    0.09407
 32 Mo    0.00495   -0.02541   -0.39590
 33 O     2.62537   -0.01676   -0.24022
 34 O    -2.62923   -0.01396   -0.24324
 35 O    -0.00149    0.07140    2.22310
 36 O    -0.00063   -0.01895    0.07901
 37 Mo    0.00819    0.07886    0.19001
 38 Mo   -0.00832    0.00415   -0.01367
 39 O    -0.00567   -0.02856   -0.01072
 40 O     0.00471   -0.03456   -0.01155
 41 O    -0.00775   -0.33839    0.80464
 42 O     0.00307   -0.01826   -0.00673
 43 Mo    0.02289   -0.06032    0.06618
 44 Mo   -0.06431    0.06846   -2.50997
 45 O    -0.06029    0.29075    0.19722
 46 O     0.08317    0.23201    0.23356
 47 O    -0.01698   -0.03391   -0.05687
 48 O    -0.00262    0.00204    0.80282
 49 Mo   -0.00081   -0.00174   -3.12012
 50 Mo   -0.00045    0.00023    2.34908
 51 O     2.45988    0.00087   -0.42561
 52 O    -2.45954   -0.00009   -0.42529
 53 O    -0.00031    0.02012    2.37334
 54 O    -0.00011    0.01199   -3.02148
 55 Mo    0.00369   -0.02507    0.28899
 56 Mo   -0.00473   -0.06387   -0.24444
 57 O     2.60882    0.02287   -0.25210
 58 O    -2.61320    0.02557   -0.25823
 59 O    -0.00442   -0.03444    2.42016
 60 O    -0.00332   -0.03094    0.08932
 61 Mo    0.00961    0.20219   -0.01141
 62 Mo   -0.00758   -0.05280   -0.01047
 63 O    -0.02418    0.01416    0.00729
 64 O     0.02384    0.03046   -0.00068
 65 O    -0.00071   -0.03177    0.01484
 66 O     0.00879    0.00341   -0.00702
 67 Mo    0.06361    0.23041    0.22916
 68 Mo    0.03739    0.18582    0.21613
 69 O    -0.09942   -0.34685    0.54924
 70 O     0.05583   -0.31861    0.44457
 71 O    -0.00636   -0.08009   -0.21667
 72 N    -0.04582   -0.03010    0.08155
 73 N    -0.08019   -0.05412    0.04358
 74 O    -0.01948    0.37190   -0.23636
 75 H    -0.04720    0.10259    0.09004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.616129    1.344559   24.575022    ( 0.0000,  0.0000,  0.0000)
  73 N      3.749965    1.385406   25.700503    ( 0.0000,  0.0000,  0.0000)
  74 O      3.024118    3.141102   26.241499    ( 0.0000,  0.0000,  0.0000)
  75 H      2.101935    2.825478   26.275642    ( 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  07:44:58  -2.69   +inf  -637.622366    3      1      
iter:   2  07:47:05  -3.20  -2.96  -637.970403    3      1      
iter:   3  07:49:11  -3.54  -2.23  -637.629508    3      1      
iter:   4  07:51:17  -4.24  -2.86  -637.593070    3      1      
iter:   5  07:53:23  -4.67  -3.42  -637.591389    3      1      
iter:   6  07:55:30  -4.92  -3.42  -637.582979    3      1      
iter:   7  07:57:36  -5.09  -3.67  -637.581572    3      1      
iter:   8  07:59:44  -5.04  -3.74  -637.584254    2      1      
iter:   9  08:01:51  -4.81  -3.94  -637.584706    3      1      
iter:  10  08:03:59  -5.27  -3.76  -637.583743    3      1      
iter:  11  08:06:06  -5.79  -4.26  -637.583404    1      1      
iter:  12  08:08:14  -5.91  -4.42  -637.584777    2      1      
iter:  13  08:10:23  -6.14  -4.05  -637.583567    2      1      
iter:  14  08:12:29  -6.33  -4.58  -637.583502    2      1      
iter:  15  08:14:37  -6.43  -4.58  -637.584040    2      1      
iter:  16  08:16:43  -6.79  -4.33  -637.583507    2      1      
iter:  17  08:18:49  -6.92  -4.72  -637.583267    2      1      
iter:  18  08:20:55  -7.27  -4.52  -637.583754    2      1      
iter:  19  08:23:01  -7.19  -4.87  -637.583765    2      1      
iter:  20  08:25:07  -7.36  -4.86  -637.583563    2      1      
iter:  21  08:27:13  -7.61  -5.05  -637.583625    2      1      

Converged after 21 iterations.

Dipole moment: (-56.380887, -47.560323, -0.973426) |e|*Ang

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

Kinetic:       +214.533106
Potential:     -423.841146
External:        +0.000000
XC:            -440.589859
Entropy (-ST):   -1.330829
Local:          +12.979689
--------------------------
Free energy:   -638.249040
Extrapolated:  -637.583625

Fermi level: -5.79555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.70774    0.06523
  0   319     -5.70283    0.06300
  0   320     -5.66609    0.04779
  0   321     -5.57263    0.02159

  1   318     -5.93058    0.35296
  1   319     -5.89569    0.32504
  1   320     -5.87187    0.30313
  1   321     -5.83551    0.26604



Forces in eV/Ang:
  0 O    -0.00069    0.00526    0.80045
  1 Mo    0.00219   -0.00514   -3.10890
  2 Mo    0.00008    0.00260    2.36356
  3 O     2.46686    0.00174   -0.42259
  4 O    -2.46591    0.00032   -0.42298
  5 O     0.00114    0.01139    2.38927
  6 O    -0.00028    0.00463   -3.05877
  7 Mo    0.00024   -0.17754    0.01175
  8 Mo   -0.00669    0.04286   -0.47824
  9 O     2.59770    0.02645   -0.18903
 10 O    -2.59659    0.03136   -0.19353
 11 O     0.00010   -0.00240    2.29016
 12 O     0.00213    0.01521    0.01861
 13 Mo    0.02970   -0.08892   -0.01236
 14 Mo   -0.01270    0.03203    0.02364
 15 O     0.02019    0.00623   -0.02284
 16 O    -0.01131    0.00977   -0.01619
 17 O    -0.04124   -0.05277   -0.38403
 18 O     0.00905   -0.01573   -0.03092
 19 Mo   -0.07147    0.03456    0.18676
 20 Mo    0.08832   -0.09916    0.66938
 21 O     0.04878   -0.17638   -0.40057
 22 O     0.07246   -0.02187   -0.09986
 23 O     0.03889   -0.03104   -0.17311
 24 O     0.00319    0.00275    0.80535
 25 Mo   -0.00269   -0.03304   -3.12594
 26 Mo   -0.00017   -0.00352    2.36040
 27 O     2.46919    0.00000   -0.42630
 28 O    -2.46945   -0.00108   -0.42584
 29 O     0.00036    0.02972    2.36660
 30 O     0.00001   -0.01489   -3.02601
 31 Mo    0.00213    0.23421    0.09391
 32 Mo    0.00482   -0.02545   -0.39633
 33 O     2.62566   -0.01674   -0.24040
 34 O    -2.62951   -0.01390   -0.24343
 35 O    -0.00148    0.07136    2.22313
 36 O    -0.00060   -0.01907    0.07949
 37 Mo    0.00785    0.07944    0.19104
 38 Mo   -0.00846    0.00408   -0.01419
 39 O    -0.00561   -0.02830   -0.01081
 40 O     0.00463   -0.03449   -0.01151
 41 O    -0.00806   -0.33624    0.80167
 42 O     0.00285   -0.01873   -0.00584
 43 Mo    0.02320   -0.06125    0.06703
 44 Mo   -0.06228    0.06801   -2.49739
 45 O    -0.06679    0.29036    0.19765
 46 O     0.08640    0.23517    0.23203
 47 O    -0.01504   -0.03501   -0.05692
 48 O    -0.00259    0.00202    0.80301
 49 Mo   -0.00079   -0.00169   -3.12077
 50 Mo   -0.00045    0.00024    2.34853
 51 O     2.45923    0.00086   -0.42614
 52 O    -2.45890   -0.00009   -0.42582
 53 O    -0.00032    0.02007    2.37308
 54 O    -0.00012    0.01192   -3.02209
 55 Mo    0.00369   -0.02505    0.28878
 56 Mo   -0.00463   -0.06392   -0.24454
 57 O     2.60908    0.02289   -0.25234
 58 O    -2.61342    0.02556   -0.25841
 59 O    -0.00438   -0.03439    2.42003
 60 O    -0.00328   -0.03036    0.08926
 61 Mo    0.00991    0.20163   -0.01210
 62 Mo   -0.00769   -0.05279   -0.01055
 63 O    -0.02399    0.01412    0.00747
 64 O     0.02378    0.03036   -0.00051
 65 O    -0.00077   -0.03117    0.01491
 66 O     0.00854    0.00391   -0.00644
 67 Mo    0.06225    0.23200    0.22782
 68 Mo    0.03709    0.18327    0.21629
 69 O    -0.09861   -0.34664    0.54881
 70 O     0.05536   -0.31870    0.44496
 71 O    -0.00587   -0.08027   -0.21770
 72 N    -0.02242   -0.06866    0.00031
 73 N    -0.07742   -0.06241    0.07014
 74 O     0.14708    0.43548   -0.22570
 75 H    -0.20075    0.05529    0.09809

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.610139    1.353659   24.578148    ( 0.0000,  0.0000,  0.0000)
  73 N      3.746108    1.391003   25.703930    ( 0.0000,  0.0000,  0.0000)
  74 O      3.045241    3.150782   26.233656    ( 0.0000,  0.0000,  0.0000)
  75 H      2.120069    2.843483   26.271035    ( 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  08:39:31  -2.70   +inf  -637.670213    4      1      
iter:   2  08:41:37  -2.97  -2.77  -638.375092    3      1      
iter:   3  08:43:44  -3.27  -2.08  -637.712006    3      1      
iter:   4  08:45:50  -3.89  -2.61  -637.607780    3      1      
iter:   5  08:47:57  -4.32  -3.27  -637.615630    2      1      
iter:   6  08:50:05  -4.54  -3.08  -637.592382    3      1      
iter:   7  08:52:13  -4.82  -3.82  -637.590436    3      1      
iter:   8  08:54:21  -5.15  -3.86  -637.589752    3      1      
iter:   9  08:56:29  -5.01  -3.84  -637.590100    3      1      
iter:  10  08:58:36  -5.22  -3.85  -637.590088    2      1      
iter:  11  09:00:43  -5.72  -4.05  -637.588132    3      1      
iter:  12  09:02:49  -5.91  -3.89  -637.589631    2      1      
iter:  13  09:04:55  -5.69  -4.11  -637.590419    2      1      
iter:  14  09:07:01  -5.84  -4.08  -637.589211    2      1      
iter:  15  09:09:07  -6.13  -4.49  -637.590177    2      1      
iter:  16  09:11:13  -6.21  -4.21  -637.589247    2      1      
iter:  17  09:13:19  -6.53  -4.62  -637.589379    2      1      
iter:  18  09:15:26  -7.08  -4.77  -637.589448    2      1      
iter:  19  09:17:32  -7.00  -4.60  -637.589604    2      1      
iter:  20  09:19:39  -7.14  -4.87  -637.589600    2      1      
iter:  21  09:21:45  -7.36  -4.88  -637.589397    2      1      
iter:  22  09:23:52  -7.88  -5.16  -637.589602    2      1      

Converged after 22 iterations.

Dipole moment: (-56.386018, -47.550828, -0.965005) |e|*Ang

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

Kinetic:       +214.411394
Potential:     -423.734259
External:        +0.000000
XC:            -440.582552
Entropy (-ST):   -1.328940
Local:          +12.980284
--------------------------
Free energy:   -638.254072
Extrapolated:  -637.589602

Fermi level: -5.78773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69989    0.06523
  0   319     -5.69498    0.06298
  0   320     -5.65807    0.04772
  0   321     -5.56487    0.02160

  1   318     -5.92304    0.35317
  1   319     -5.88768    0.32487
  1   320     -5.86414    0.30322
  1   321     -5.82726    0.26559



Forces in eV/Ang:
  0 O    -0.00068    0.00525    0.80011
  1 Mo    0.00216   -0.00504   -3.10878
  2 Mo    0.00007    0.00260    2.36312
  3 O     2.46660    0.00174   -0.42268
  4 O    -2.46565    0.00033   -0.42307
  5 O     0.00113    0.01141    2.38913
  6 O    -0.00028    0.00461   -3.05867
  7 Mo    0.00025   -0.17760    0.01156
  8 Mo   -0.00663    0.04293   -0.47851
  9 O     2.59740    0.02646   -0.18910
 10 O    -2.59635    0.03135   -0.19360
 11 O     0.00011   -0.00239    2.28997
 12 O     0.00217    0.01519    0.01834
 13 Mo    0.02913   -0.09132   -0.01484
 14 Mo   -0.01268    0.03199    0.02284
 15 O     0.02028    0.00614   -0.02308
 16 O    -0.01134    0.00979   -0.01633
 17 O    -0.03846   -0.05583   -0.37416
 18 O     0.00904   -0.01559   -0.03127
 19 Mo   -0.07001    0.03501    0.18647
 20 Mo    0.08254   -0.08923    0.70037
 21 O     0.04076   -0.16944   -0.38969
 22 O     0.07433   -0.02077   -0.10042
 23 O     0.03860   -0.03077   -0.17138
 24 O     0.00316    0.00275    0.80508
 25 Mo   -0.00266   -0.03315   -3.12585
 26 Mo   -0.00016   -0.00352    2.35996
 27 O     2.46894   -0.00000   -0.42637
 28 O    -2.46919   -0.00109   -0.42594
 29 O     0.00035    0.02974    2.36648
 30 O    -0.00001   -0.01487   -3.02596
 31 Mo    0.00213    0.23423    0.09368
 32 Mo    0.00471   -0.02550   -0.39698
 33 O     2.62544   -0.01670   -0.24042
 34 O    -2.62926   -0.01382   -0.24345
 35 O    -0.00148    0.07135    2.22286
 36 O    -0.00060   -0.01952    0.07985
 37 Mo    0.00751    0.07960    0.19196
 38 Mo   -0.00848    0.00411   -0.01564
 39 O    -0.00564   -0.02807   -0.01117
 40 O     0.00461   -0.03447   -0.01180
 41 O    -0.00857   -0.33366    0.79914
 42 O     0.00282   -0.01910   -0.00467
 43 Mo    0.02294   -0.06243    0.06631
 44 Mo   -0.05941    0.07049   -2.49036
 45 O    -0.07201    0.28924    0.19649
 46 O     0.08820    0.23863    0.22742
 47 O    -0.01414   -0.03663   -0.05473
 48 O    -0.00256    0.00200    0.80273
 49 Mo   -0.00078   -0.00165   -3.12070
 50 Mo   -0.00046    0.00025    2.34810
 51 O     2.45898    0.00085   -0.42622
 52 O    -2.45865   -0.00009   -0.42590
 53 O    -0.00033    0.02001    2.37290
 54 O    -0.00013    0.01191   -3.02206
 55 Mo    0.00370   -0.02507    0.28858
 56 Mo   -0.00452   -0.06397   -0.24473
 57 O     2.60882    0.02289   -0.25239
 58 O    -2.61314    0.02551   -0.25842
 59 O    -0.00435   -0.03433    2.41962
 60 O    -0.00324   -0.02985    0.08908
 61 Mo    0.01018    0.20137   -0.01334
 62 Mo   -0.00775   -0.05284   -0.01162
 63 O    -0.02394    0.01403    0.00737
 64 O     0.02390    0.03028   -0.00067
 65 O    -0.00077   -0.02998    0.01397
 66 O     0.00829    0.00444   -0.00570
 67 Mo    0.06037    0.23406    0.22552
 68 Mo    0.03680    0.18060    0.22001
 69 O    -0.09705   -0.34634    0.54823
 70 O     0.05421   -0.31877    0.44478
 71 O    -0.00586   -0.07984   -0.21685
 72 N    -0.02201   -0.12998   -0.04976
 73 N    -0.07212   -0.06850    0.01107
 74 O     0.14182    0.43762   -0.23164
 75 H    -0.18739    0.06892    0.10541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.601416    1.356158   24.580671    ( 0.0000,  0.0000,  0.0000)
  73 N      3.743552    1.394715   25.706149    ( 0.0000,  0.0000,  0.0000)
  74 O      3.060619    3.155903   26.227571    ( 0.0000,  0.0000,  0.0000)
  75 H      2.131513    2.854055   26.268598    ( 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  09:30:34  -3.00   +inf  -637.617314    3      1      
iter:   2  09:32:41  -3.47  -3.00  -637.626952    4      1      
iter:   3  09:34:47  -3.89  -2.78  -637.596868    3      1      
iter:   4  09:36:54  -4.21  -3.08  -637.621072    2      1      
iter:   5  09:39:00  -4.61  -2.99  -637.592477    3      1      
iter:   6  09:41:06  -5.10  -3.88  -637.592716    3      1      
iter:   7  09:43:14  -4.86  -4.03  -637.590911    3      1      
iter:   8  09:45:21  -4.92  -3.65  -637.593184    2      1      
iter:   9  09:47:28  -5.56  -4.27  -637.592595    2      1      
iter:  10  09:49:34  -5.85  -4.37  -637.592536    2      1      
iter:  11  09:51:40  -5.94  -4.45  -637.593046    2      1      
iter:  12  09:53:46  -6.30  -4.52  -637.592927    2      1      
iter:  13  09:55:52  -6.48  -4.63  -637.592396    2      1      
iter:  14  09:57:59  -6.72  -4.43  -637.592688    2      1      
iter:  15  10:00:06  -6.98  -4.74  -637.592808    2      1      
iter:  16  10:02:13  -6.96  -5.02  -637.592541    2      1      
iter:  17  10:04:20  -7.04  -4.61  -637.592910    2      1      
iter:  18  10:06:27  -7.60  -4.95  -637.592929    2      1      

Converged after 18 iterations.

Dipole moment: (-56.390325, -47.545835, -0.958675) |e|*Ang

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

Kinetic:       +214.197085
Potential:     -423.562036
External:        +0.000000
XC:            -440.546441
Entropy (-ST):   -1.327679
Local:          +12.982303
--------------------------
Free energy:   -638.256768
Extrapolated:  -637.592929

Fermi level: -5.78159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69369    0.06520
  0   319     -5.68885    0.06299
  0   320     -5.65195    0.04773
  0   321     -5.55877    0.02161

  1   318     -5.91700    0.35325
  1   319     -5.88150    0.32484
  1   320     -5.85800    0.30322
  1   321     -5.82095    0.26540



Forces in eV/Ang:
  0 O    -0.00062    0.00525    0.79980
  1 Mo    0.00212   -0.00496   -3.10822
  2 Mo    0.00004    0.00260    2.36359
  3 O     2.46684    0.00175   -0.42240
  4 O    -2.46587    0.00034   -0.42280
  5 O     0.00110    0.01142    2.38920
  6 O    -0.00028    0.00458   -3.05847
  7 Mo    0.00027   -0.17766    0.01144
  8 Mo   -0.00638    0.04295   -0.47877
  9 O     2.59722    0.02647   -0.18933
 10 O    -2.59631    0.03131   -0.19386
 11 O     0.00014   -0.00235    2.28973
 12 O     0.00234    0.01513    0.01807
 13 Mo    0.02778   -0.09289   -0.01563
 14 Mo   -0.01277    0.03191    0.02260
 15 O     0.02044    0.00594   -0.02322
 16 O    -0.01136    0.00998   -0.01630
 17 O    -0.03296   -0.05562   -0.36667
 18 O     0.00906   -0.01572   -0.03144
 19 Mo   -0.06759    0.03565    0.18653
 20 Mo    0.06835   -0.09301    0.72581
 21 O     0.03411   -0.16340   -0.38260
 22 O     0.07438   -0.02188   -0.10544
 23 O     0.03925   -0.03015   -0.16907
 24 O     0.00312    0.00276    0.80482
 25 Mo   -0.00266   -0.03320   -3.12529
 26 Mo   -0.00014   -0.00350    2.36045
 27 O     2.46916   -0.00000   -0.42609
 28 O    -2.46941   -0.00110   -0.42567
 29 O     0.00034    0.02974    2.36652
 30 O    -0.00004   -0.01487   -3.02578
 31 Mo    0.00215    0.23430    0.09358
 32 Mo    0.00454   -0.02554   -0.39743
 33 O     2.62532   -0.01674   -0.24063
 34 O    -2.62916   -0.01372   -0.24366
 35 O    -0.00145    0.07137    2.22268
 36 O    -0.00068   -0.01980    0.07996
 37 Mo    0.00617    0.08067    0.19213
 38 Mo   -0.00859    0.00427   -0.01650
 39 O    -0.00551   -0.02774   -0.01133
 40 O     0.00463   -0.03460   -0.01173
 41 O    -0.00916   -0.33289    0.79854
 42 O     0.00259   -0.01919   -0.00401
 43 Mo    0.02473   -0.06346    0.06655
 44 Mo   -0.05811    0.07151   -2.48670
 45 O    -0.07776    0.28624    0.19852
 46 O     0.08857    0.24223    0.22199
 47 O    -0.01263   -0.03780   -0.05228
 48 O    -0.00256    0.00199    0.80246
 49 Mo   -0.00070   -0.00165   -3.12018
 50 Mo   -0.00046    0.00024    2.34861
 51 O     2.45921    0.00084   -0.42594
 52 O    -2.45889   -0.00009   -0.42562
 53 O    -0.00037    0.01997    2.37294
 54 O    -0.00017    0.01192   -3.02189
 55 Mo    0.00371   -0.02509    0.28847
 56 Mo   -0.00438   -0.06396   -0.24510
 57 O     2.60877    0.02291   -0.25264
 58 O    -2.61300    0.02548   -0.25855
 59 O    -0.00430   -0.03433    2.41934
 60 O    -0.00322   -0.02940    0.08905
 61 Mo    0.01078    0.20131   -0.01380
 62 Mo   -0.00788   -0.05296   -0.01212
 63 O    -0.02388    0.01391    0.00737
 64 O     0.02406    0.03025   -0.00074
 65 O    -0.00070   -0.02980    0.01411
 66 O     0.00796    0.00460   -0.00540
 67 Mo    0.05938    0.23500    0.22442
 68 Mo    0.03632    0.18068    0.22157
 69 O    -0.09678   -0.34598    0.54664
 70 O     0.05415   -0.31886    0.44396
 71 O    -0.00564   -0.07949   -0.21590
 72 N     0.06754   -0.16588   -0.09778
 73 N    -0.07571   -0.08191   -0.03482
 74 O    -0.00297    0.41965   -0.18235
 75 H    -0.08563    0.11103    0.10557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.596362    1.354721   24.581143    ( 0.0000,  0.0000,  0.0000)
  73 N      3.743269    1.395807   25.706458    ( 0.0000,  0.0000,  0.0000)
  74 O      3.059167    3.153730   26.228916    ( 0.0000,  0.0000,  0.0000)
  75 H      2.128215    2.852121   26.271010    ( 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  10:15:32  -3.94   +inf  -637.595795    2      1      
iter:   2  10:17:39  -3.40  -2.97  -638.146243    3      1      
iter:   3  10:19:46  -3.72  -2.26  -637.592620    3      1      
iter:   4  10:21:52  -4.48  -3.71  -637.593473    3      1      
iter:   5  10:23:58  -4.94  -4.03  -637.593404    2      1      
iter:   6  10:26:04  -5.08  -3.98  -637.591803    2      1      
iter:   7  10:28:11  -5.41  -4.40  -637.591752    2      1      
iter:   8  10:30:17  -5.56  -4.26  -637.592425    2      1      
iter:   9  10:32:23  -5.64  -4.33  -637.591693    2      1      
iter:  10  10:34:29  -6.10  -4.54  -637.591927    2      1      
iter:  11  10:36:36  -6.33  -4.66  -637.591938    2      1      
iter:  12  10:38:42  -6.64  -4.54  -637.592097    2      1      
iter:  13  10:40:48  -7.05  -4.80  -637.591998    2      1      
iter:  14  10:42:54  -7.16  -5.03  -637.592161    2      1      
iter:  15  10:45:00  -7.32  -4.73  -637.591932    2      1      
iter:  16  10:47:06  -7.69  -5.33  -637.591882    2      1      

Converged after 16 iterations.

Dipole moment: (-56.391041, -47.545038, -0.957138) |e|*Ang

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

Kinetic:       +214.064737
Potential:     -423.449984
External:        +0.000000
XC:            -440.517662
Entropy (-ST):   -1.327732
Local:          +12.974893
--------------------------
Free energy:   -638.255748
Extrapolated:  -637.591882

Fermi level: -5.77981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69181    0.06515
  0   319     -5.68718    0.06304
  0   320     -5.65061    0.04789
  0   321     -5.55699    0.02161

  1   318     -5.91502    0.35310
  1   319     -5.88000    0.32508
  1   320     -5.85609    0.30309
  1   321     -5.81923    0.26546



Forces in eV/Ang:
  0 O    -0.00057    0.00525    0.79907
  1 Mo    0.00212   -0.00497   -3.10802
  2 Mo    0.00003    0.00260    2.36416
  3 O     2.46766    0.00176   -0.42227
  4 O    -2.46668    0.00033   -0.42270
  5 O     0.00109    0.01140    2.38966
  6 O    -0.00029    0.00457   -3.05796
  7 Mo    0.00026   -0.17766    0.01220
  8 Mo   -0.00620    0.04293   -0.47794
  9 O     2.59755    0.02644   -0.18882
 10 O    -2.59669    0.03130   -0.19337
 11 O     0.00015   -0.00237    2.29008
 12 O     0.00248    0.01504    0.01837
 13 Mo    0.02681   -0.09293   -0.01432
 14 Mo   -0.01276    0.03187    0.02364
 15 O     0.02037    0.00580   -0.02288
 16 O    -0.01116    0.01013   -0.01589
 17 O    -0.02975   -0.05466   -0.36573
 18 O     0.00911   -0.01581   -0.03115
 19 Mo   -0.06597    0.03600    0.18718
 20 Mo    0.05681   -0.09827    0.73351
 21 O     0.03252   -0.16247   -0.38033
 22 O     0.07334   -0.02406   -0.10784
 23 O     0.03818   -0.03040   -0.16994
 24 O     0.00313    0.00276    0.80409
 25 Mo   -0.00270   -0.03319   -3.12508
 26 Mo   -0.00013   -0.00348    2.36101
 27 O     2.46997   -0.00000   -0.42597
 28 O    -2.47023   -0.00111   -0.42556
 29 O     0.00034    0.02977    2.36700
 30 O    -0.00006   -0.01494   -3.02525
 31 Mo    0.00218    0.23430    0.09435
 32 Mo    0.00449   -0.02557   -0.39667
 33 O     2.62561   -0.01681   -0.24016
 34 O    -2.62952   -0.01364   -0.24318
 35 O    -0.00144    0.07135    2.22322
 36 O    -0.00071   -0.01975    0.08012
 37 Mo    0.00474    0.08124    0.19271
 38 Mo   -0.00862    0.00430   -0.01537
 39 O    -0.00558   -0.02765   -0.01095
 40 O     0.00489   -0.03481   -0.01122
 41 O    -0.00927   -0.33349    0.79982
 42 O     0.00236   -0.01910   -0.00427
 43 Mo    0.02631   -0.06441    0.06672
 44 Mo   -0.05917    0.07140   -2.49008
 45 O    -0.07924    0.28466    0.20311
 46 O     0.08743    0.24441    0.21876
 47 O    -0.01307   -0.03743   -0.05207
 48 O    -0.00260    0.00199    0.80173
 49 Mo   -0.00062   -0.00165   -3.11996
 50 Mo   -0.00047    0.00022    2.34917
 51 O     2.46002    0.00085   -0.42583
 52 O    -2.45971   -0.00009   -0.42550
 53 O    -0.00041    0.01996    2.37341
 54 O    -0.00019    0.01199   -3.02138
 55 Mo    0.00371   -0.02509    0.28922
 56 Mo   -0.00434   -0.06390   -0.24449
 57 O     2.60915    0.02292   -0.25217
 58 O    -2.61330    0.02551   -0.25801
 59 O    -0.00427   -0.03429    2.41996
 60 O    -0.00324   -0.02932    0.08944
 61 Mo    0.01127    0.20161   -0.01285
 62 Mo   -0.00794   -0.05297   -0.01093
 63 O    -0.02413    0.01390    0.00768
 64 O     0.02442    0.03041   -0.00048
 65 O    -0.00076   -0.03026    0.01494
 66 O     0.00792    0.00447   -0.00551
 67 Mo    0.05943    0.23524    0.22417
 68 Mo    0.03581    0.18160    0.21969
 69 O    -0.09756   -0.34570    0.54792
 70 O     0.05501   -0.31870    0.44520
 71 O    -0.00576   -0.07984   -0.21567
 72 N     0.06400   -0.15305   -0.07399
 73 N    -0.09386   -0.06781   -0.06928
 74 O    -0.09361    0.39620   -0.18341
 75 H    -0.01478    0.12857    0.10324

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.593079    1.349809   24.578957    ( 0.0000,  0.0000,  0.0000)
  73 N      3.743686    1.395462   25.704199    ( 0.0000,  0.0000,  0.0000)
  74 O      3.034859    3.140398   26.239056    ( 0.0000,  0.0000,  0.0000)
  75 H      2.103879    2.830214   26.281352    ( 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  11:01:04  -2.63   +inf  -637.602699    4      1      
iter:   2  11:03:11  -2.79  -2.79  -638.217042    4      1      
iter:   3  11:05:16  -2.82  -2.23  -638.675157    3      1      
iter:   4  11:07:22  -3.30  -2.04  -637.625427    3      1      
iter:   5  11:09:29  -3.67  -2.79  -637.601536    3      1      
iter:   6  11:11:35  -4.28  -3.32  -637.592234    3      1      
iter:   7  11:13:42  -4.30  -3.55  -637.585126    3      1      
iter:   8  11:15:48  -4.99  -3.85  -637.586486    3      1      
iter:   9  11:17:54  -4.73  -3.85  -637.591939    3      1      
iter:  10  11:20:01  -4.63  -3.44  -637.584351    2      1      
iter:  11  11:22:07  -5.29  -4.07  -637.586309    3      1      
iter:  12  11:24:12  -5.40  -3.89  -637.584032    3      1      
iter:  13  11:26:19  -5.55  -3.97  -637.585261    2      1      
iter:  14  11:28:25  -5.94  -4.34  -637.583967    2      1      
iter:  15  11:30:32  -6.20  -4.05  -637.584777    2      1      
iter:  16  11:32:38  -6.26  -4.54  -637.584725    2      1      
iter:  17  11:34:44  -6.37  -4.58  -637.584910    2      1      
iter:  18  11:36:51  -6.69  -4.74  -637.585306    2      1      
iter:  19  11:38:57  -6.98  -4.47  -637.585084    2      1      
iter:  20  11:41:04  -7.02  -4.62  -637.584591    2      1      
iter:  21  11:43:11  -7.43  -4.55  -637.584996    2      1      

Converged after 21 iterations.

Dipole moment: (-56.388026, -47.546051, -0.959319) |e|*Ang

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

Kinetic:       +213.874664
Potential:     -423.294172
External:        +0.000000
XC:            -440.476700
Entropy (-ST):   -1.327731
Local:          +12.975077
--------------------------
Free energy:   -638.248862
Extrapolated:  -637.584996

Fermi level: -5.78223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69428    0.06518
  0   319     -5.68955    0.06301
  0   320     -5.65274    0.04778
  0   321     -5.55930    0.02159

  1   318     -5.91715    0.35289
  1   319     -5.88222    0.32491
  1   320     -5.85871    0.30329
  1   321     -5.82161    0.26542



Forces in eV/Ang:
  0 O    -0.00053    0.00526    0.79953
  1 Mo    0.00217   -0.00505   -3.10849
  2 Mo    0.00003    0.00260    2.36334
  3 O     2.46703    0.00179   -0.42249
  4 O    -2.46600    0.00032   -0.42294
  5 O     0.00110    0.01145    2.38906
  6 O    -0.00030    0.00462   -3.05868
  7 Mo    0.00024   -0.17760    0.01178
  8 Mo   -0.00606    0.04287   -0.47772
  9 O     2.59743    0.02636   -0.18922
 10 O    -2.59655    0.03134   -0.19378
 11 O     0.00017   -0.00236    2.28970
 12 O     0.00278    0.01527    0.01772
 13 Mo    0.02636   -0.09193   -0.01455
 14 Mo   -0.01286    0.03199    0.02303
 15 O     0.02060    0.00580   -0.02358
 16 O    -0.01132    0.01062   -0.01632
 17 O    -0.02732   -0.05311   -0.37552
 18 O     0.00895   -0.01599   -0.03132
 19 Mo   -0.06501    0.03450    0.18842
 20 Mo    0.04593   -0.10917    0.73536
 21 O     0.03594   -0.16624   -0.38526
 22 O     0.07003   -0.02689   -0.10896
 23 O     0.03911   -0.03064   -0.16864
 24 O     0.00322    0.00275    0.80450
 25 Mo   -0.00280   -0.03314   -3.12552
 26 Mo   -0.00013   -0.00348    2.36015
 27 O     2.46931    0.00001   -0.42621
 28 O    -2.46959   -0.00112   -0.42579
 29 O     0.00034    0.02972    2.36636
 30 O    -0.00007   -0.01497   -3.02591
 31 Mo    0.00226    0.23425    0.09395
 32 Mo    0.00460   -0.02557   -0.39653
 33 O     2.62538   -0.01694   -0.24062
 34 O    -2.62942   -0.01353   -0.24363
 35 O    -0.00139    0.07132    2.22277
 36 O    -0.00068   -0.01996    0.07970
 37 Mo    0.00283    0.08175    0.19036
 38 Mo   -0.00865    0.00456   -0.01559
 39 O    -0.00509   -0.02789   -0.01150
 40 O     0.00475   -0.03524   -0.01169
 41 O    -0.00884   -0.33564    0.80252
 42 O     0.00208   -0.01886   -0.00446
 43 Mo    0.02900   -0.06236    0.06728
 44 Mo   -0.06393    0.07240   -2.50671
 45 O    -0.07457    0.28443    0.20766
 46 O     0.08306    0.24574    0.21544
 47 O    -0.01525   -0.03695   -0.05135
 48 O    -0.00273    0.00201    0.80213
 49 Mo   -0.00054   -0.00162   -3.12035
 50 Mo   -0.00047    0.00021    2.34831
 51 O     2.45934    0.00087   -0.42609
 52 O    -2.45904   -0.00012   -0.42575
 53 O    -0.00047    0.01997    2.37286
 54 O    -0.00020    0.01196   -3.02202
 55 Mo    0.00374   -0.02508    0.28880
 56 Mo   -0.00443   -0.06382   -0.24482
 57 O     2.60898    0.02287   -0.25266
 58 O    -2.61309    0.02555   -0.25843
 59 O    -0.00428   -0.03430    2.41964
 60 O    -0.00349   -0.02947    0.08945
 61 Mo    0.01190    0.20219   -0.01324
 62 Mo   -0.00804   -0.05324   -0.01175
 63 O    -0.02366    0.01372    0.00737
 64 O     0.02405    0.03067   -0.00086
 65 O    -0.00066   -0.03137    0.01379
 66 O     0.00790    0.00405   -0.00519
 67 Mo    0.06080    0.23459    0.22355
 68 Mo    0.03617    0.18613    0.22143
 69 O    -0.09704   -0.34600    0.54979
 70 O     0.05420   -0.31913    0.44657
 71 O    -0.00573   -0.07924   -0.21355
 72 N     0.04076   -0.09462   -0.01174
 73 N    -0.12986   -0.08414   -0.08447
 74 O    -0.17950    0.34385   -0.17132
 75 H     0.10396    0.15469    0.08387

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.593064    1.350940   24.576555    ( 0.0000,  0.0000,  0.0000)
  73 N      3.740648    1.396102   25.702266    ( 0.0000,  0.0000,  0.0000)
  74 O      3.036961    3.140148   26.237220    ( 0.0000,  0.0000,  0.0000)
  75 H      2.107360    2.832493   26.281974    ( 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  12:13:16  -4.03   +inf  -637.590619    3      1      
iter:   2  12:15:23  -3.28  -2.90  -638.305148    3      1      
iter:   3  12:17:29  -3.39  -2.20  -637.595950    3      1      
iter:   4  12:19:35  -4.33  -2.91  -637.588622    3      1      
iter:   5  12:21:41  -4.99  -3.55  -637.588399    3      1      
iter:   6  12:23:48  -5.29  -4.01  -637.586826    2      1      
iter:   7  12:25:55  -5.53  -4.37  -637.586355    2      1      
iter:   8  12:28:01  -5.64  -4.47  -637.586345    2      1      
iter:   9  12:30:08  -5.83  -4.54  -637.585295    2      1      
iter:  10  12:32:14  -6.15  -4.08  -637.586319    2      1      
iter:  11  12:34:20  -6.46  -4.76  -637.586181    2      1      
iter:  12  12:36:26  -6.66  -4.61  -637.586467    2      1      
iter:  13  12:38:33  -6.82  -4.71  -637.586131    2      1      
iter:  14  12:40:40  -7.21  -4.88  -637.586306    2      1      
iter:  15  12:42:46  -7.42  -5.07  -637.586195    2      1      

Converged after 15 iterations.

Dipole moment: (-56.389122, -47.543608, -0.957373) |e|*Ang

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

Kinetic:       +214.056443
Potential:     -423.434287
External:        +0.000000
XC:            -440.524371
Entropy (-ST):   -1.327308
Local:          +12.979673
--------------------------
Free energy:   -638.249849
Extrapolated:  -637.586195

Fermi level: -5.78024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.69224    0.06515
  0   319     -5.68760    0.06304
  0   320     -5.65097    0.04787
  0   321     -5.55730    0.02159

  1   318     -5.91515    0.35288
  1   319     -5.88039    0.32505
  1   320     -5.85661    0.30319
  1   321     -5.81955    0.26535



Forces in eV/Ang:
  0 O    -0.00055    0.00526    0.79896
  1 Mo    0.00220   -0.00500   -3.10843
  2 Mo    0.00003    0.00259    2.36339
  3 O     2.46752    0.00179   -0.42244
  4 O    -2.46649    0.00030   -0.42289
  5 O     0.00110    0.01143    2.38972
  6 O    -0.00030    0.00457   -3.05816
  7 Mo    0.00023   -0.17762    0.01189
  8 Mo   -0.00612    0.04291   -0.47764
  9 O     2.59758    0.02629   -0.18890
 10 O    -2.59663    0.03134   -0.19347
 11 O     0.00015   -0.00238    2.28964
 12 O     0.00278    0.01506    0.01776
 13 Mo    0.02664   -0.09197   -0.01348
 14 Mo   -0.01282    0.03188    0.02397
 15 O     0.02056    0.00572   -0.02324
 16 O    -0.01133    0.01040   -0.01608
 17 O    -0.02804   -0.05319   -0.38218
 18 O     0.00900   -0.01589   -0.03078
 19 Mo   -0.06546    0.03570    0.18776
 20 Mo    0.04832   -0.10825    0.72739
 21 O     0.03682   -0.16841   -0.38753
 22 O     0.06990   -0.02835   -0.11058
 23 O     0.03780   -0.03059   -0.16988
 24 O     0.00325    0.00276    0.80398
 25 Mo   -0.00283   -0.03323   -3.12548
 26 Mo   -0.00014   -0.00347    2.36016
 27 O     2.46979    0.00002   -0.42616
 28 O    -2.47006   -0.00112   -0.42573
 29 O     0.00034    0.02977    2.36701
 30 O    -0.00007   -0.01499   -3.02539
 31 Mo    0.00226    0.23428    0.09406
 32 Mo    0.00467   -0.02560   -0.39651
 33 O     2.62549   -0.01691   -0.24030
 34 O    -2.62958   -0.01349   -0.24330
 35 O    -0.00138    0.07137    2.22311
 36 O    -0.00079   -0.01973    0.07969
 37 Mo    0.00281    0.08101    0.19221
 38 Mo   -0.00856    0.00472   -0.01518
 39 O    -0.00521   -0.02759   -0.01125
 40 O     0.00487   -0.03500   -0.01140
 41 O    -0.00893   -0.33499    0.80323
 42 O     0.00212   -0.01883   -0.00481
 43 Mo    0.02794   -0.06382    0.06722
 44 Mo   -0.06366    0.07424   -2.50707
 45 O    -0.07464    0.28613    0.20559
 46 O     0.08461    0.24769    0.21414
 47 O    -0.01474   -0.03758   -0.05120
 48 O    -0.00275    0.00199    0.80160
 49 Mo   -0.00055   -0.00158   -3.12031
 50 Mo   -0.00047    0.00021    2.34832
 51 O     2.45982    0.00087   -0.42602
 52 O    -2.45952   -0.00012   -0.42568
 53 O    -0.00046    0.01993    2.37351
 54 O    -0.00020    0.01204   -3.02153
 55 Mo    0.00373   -0.02511    0.28897
 56 Mo   -0.00446   -0.06381   -0.24475
 57 O     2.60911    0.02285   -0.25228
 58 O    -2.61322    0.02558   -0.25807
 59 O    -0.00431   -0.03432    2.41988
 60 O    -0.00341   -0.02944    0.08935
 61 Mo    0.01189    0.20206   -0.01268
 62 Mo   -0.00799   -0.05333   -0.01091
 63 O    -0.02409    0.01358    0.00767
 64 O     0.02439    0.03063   -0.00054
 65 O    -0.00071   -0.03109    0.01449
 66 O     0.00800    0.00410   -0.00586
 67 Mo    0.06083    0.23490    0.22386
 68 Mo    0.03647    0.18507    0.21990
 69 O    -0.09801   -0.34557    0.54963
 70 O     0.05510   -0.31908    0.44688
 71 O    -0.00599   -0.07936   -0.21462
 72 N     0.04341   -0.10364   -0.01893
 73 N    -0.10921   -0.08997   -0.06880
 74 O    -0.05238    0.39220   -0.18493
 75 H     0.02416    0.13076    0.08802

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.588104    1.354876   24.568240    ( 0.0000,  0.0000,  0.0000)
  73 N      3.727910    1.401138   25.695380    ( 0.0000,  0.0000,  0.0000)
  74 O      3.059863    3.145307   26.224935    ( 0.0000,  0.0000,  0.0000)
  75 H      2.132848    2.848961   26.279779    ( 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  13:08:25  -2.61   +inf  -637.590472    3      1      
iter:   2  13:10:31  -3.46  -3.65  -637.602177    3      1      
iter:   3  13:12:37  -3.94  -3.28  -637.594351    3      1      
iter:   4  13:14:43  -4.26  -3.01  -637.594812    3      1      
iter:   5  13:16:50  -4.28  -3.71  -637.591675    3      1      
iter:   6  13:18:56  -4.41  -3.69  -637.591635    3      1      
iter:   7  13:21:02  -4.89  -3.70  -637.591852    3      1      
iter:   8  13:23:07  -5.32  -3.93  -637.592186    2      1      
iter:   9  13:25:13  -5.36  -4.13  -637.593462    2      1      
iter:  10  13:27:20  -5.87  -4.11  -637.591320    2      1      
iter:  11  13:29:27  -5.94  -3.86  -637.592236    2      1      
iter:  12  13:31:34  -6.07  -4.26  -637.593046    2      1      
iter:  13  13:33:40  -6.44  -4.41  -637.592904    2      1      
iter:  14  13:35:47  -6.65  -4.46  -637.592535    2      1      
iter:  15  13:37:54  -6.71  -4.58  -637.592979    2      1      
iter:  16  13:40:00  -6.69  -4.55  -637.592644    2      1      
iter:  17  13:42:07  -6.71  -4.97  -637.592566    2      1      
iter:  18  13:44:12  -7.07  -4.83  -637.592797    2      1      
iter:  19  13:46:19  -7.42  -4.99  -637.592762    2      1      

Converged after 19 iterations.

Dipole moment: (-56.394583, -47.532634, -0.946084) |e|*Ang

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

Kinetic:       +214.621985
Potential:     -423.851576
External:        +0.000000
XC:            -440.677558
Entropy (-ST):   -1.323805
Local:          +12.976289
--------------------------
Free energy:   -638.254665
Extrapolated:  -637.592762

Fermi level: -5.76923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.68122    0.06514
  0   319     -5.67654    0.06301
  0   320     -5.63974    0.04778
  0   321     -5.54635    0.02160

  1   318     -5.90462    0.35323
  1   319     -5.86932    0.32499
  1   320     -5.84565    0.30323
  1   321     -5.80796    0.26473



Forces in eV/Ang:
  0 O    -0.00055    0.00529    0.79934
  1 Mo    0.00224   -0.00468   -3.10767
  2 Mo    0.00003    0.00258    2.36410
  3 O     2.46709    0.00182   -0.42231
  4 O    -2.46606    0.00032   -0.42277
  5 O     0.00110    0.01146    2.38916
  6 O    -0.00030    0.00452   -3.05863
  7 Mo    0.00025   -0.17767    0.01165
  8 Mo   -0.00615    0.04305   -0.47762
  9 O     2.59754    0.02619   -0.18906
 10 O    -2.59661    0.03130   -0.19361
 11 O     0.00016   -0.00231    2.28964
 12 O     0.00282    0.01467    0.01718
 13 Mo    0.02667   -0.09246   -0.01210
 14 Mo   -0.01285    0.03158    0.02455
 15 O     0.02072    0.00530   -0.02334
 16 O    -0.01151    0.01006   -0.01608
 17 O    -0.02786   -0.05166   -0.40873
 18 O     0.00896   -0.01569   -0.03029
 19 Mo   -0.06399    0.03578    0.18624
 20 Mo    0.04527   -0.11189    0.72214
 21 O     0.03586   -0.17157   -0.39286
 22 O     0.06854   -0.03281   -0.11697
 23 O     0.03965   -0.03037   -0.17212
 24 O     0.00329    0.00276    0.80468
 25 Mo   -0.00286   -0.03369   -3.12485
 26 Mo   -0.00014   -0.00342    2.36084
 27 O     2.46935   -0.00000   -0.42604
 28 O    -2.46962   -0.00114   -0.42561
 29 O     0.00033    0.02986    2.36645
 30 O    -0.00006   -0.01492   -3.02580
 31 Mo    0.00227    0.23429    0.09378
 32 Mo    0.00479   -0.02565   -0.39675
 33 O     2.62546   -0.01680   -0.24039
 34 O    -2.62957   -0.01337   -0.24341
 35 O    -0.00136    0.07136    2.22316
 36 O    -0.00078   -0.01942    0.07969
 37 Mo    0.00272    0.07849    0.19667
 38 Mo   -0.00862    0.00477   -0.01609
 39 O    -0.00497   -0.02707   -0.01127
 40 O     0.00465   -0.03440   -0.01148
 41 O    -0.00908   -0.33216    0.80176
 42 O     0.00219   -0.01924   -0.00321
 43 Mo    0.02563   -0.06372    0.06696
 44 Mo   -0.06123    0.07632   -2.50097
 45 O    -0.07913    0.29192    0.20019
 46 O     0.09115    0.25472    0.20987
 47 O    -0.01269   -0.03964   -0.05201
 48 O    -0.00278    0.00195    0.80219
 49 Mo   -0.00055   -0.00139   -3.11971
 50 Mo   -0.00047    0.00018    2.34900
 51 O     2.45940    0.00087   -0.42589
 52 O    -2.45911   -0.00013   -0.42556
 53 O    -0.00047    0.01975    2.37295
 54 O    -0.00020    0.01201   -3.02194
 55 Mo    0.00372   -0.02512    0.28863
 56 Mo   -0.00453   -0.06390   -0.24471
 57 O     2.60902    0.02281   -0.25235
 58 O    -2.61312    0.02560   -0.25815
 59 O    -0.00431   -0.03425    2.41960
 60 O    -0.00355   -0.02885    0.08900
 61 Mo    0.01223    0.20142   -0.01384
 62 Mo   -0.00795   -0.05329   -0.01090
 63 O    -0.02386    0.01344    0.00831
 64 O     0.02406    0.03054    0.00010
 65 O    -0.00071   -0.03051    0.01428
 66 O     0.00783    0.00465   -0.00511
 67 Mo    0.05983    0.23705    0.21998
 68 Mo    0.03686    0.18494    0.21881
 69 O    -0.09626   -0.34594    0.54768
 70 O     0.05317   -0.31966    0.44595
 71 O    -0.00539   -0.07927   -0.21708
 72 N     0.05051   -0.13225   -0.01071
 73 N    -0.08442   -0.09234    0.00512
 74 O     0.14056    0.44895   -0.20682
 75 H    -0.22013    0.06482    0.10553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.585238    1.352530   24.566395    ( 0.0000,  0.0000,  0.0000)
  73 N      3.726308    1.401219   25.693660    ( 0.0000,  0.0000,  0.0000)
  74 O      3.045067    3.136457   26.231255    ( 0.0000,  0.0000,  0.0000)
  75 H      2.117457    2.832378   26.286114    ( 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  14:08:26  -2.98   +inf  -637.599195    3      1      
iter:   2  14:10:32  -3.00  -2.82  -638.549016    3      1      
iter:   3  14:12:38  -3.17  -2.13  -637.702724    3      1      
iter:   4  14:14:45  -3.86  -2.50  -637.598771    3      1      
iter:   5  14:16:51  -4.44  -3.11  -637.594293    3      1      
iter:   6  14:18:59  -4.88  -3.58  -637.590701    3      1      
iter:   7  14:21:06  -5.06  -3.82  -637.588449    2      1      
iter:   8  14:23:13  -5.16  -4.11  -637.588794    3      1      
iter:   9  14:25:20  -4.94  -4.07  -637.586268    3      1      
iter:  10  14:27:27  -5.47  -3.68  -637.589580    3      1      
iter:  11  14:29:34  -5.70  -3.92  -637.588037    3      1      
iter:  12  14:31:43  -6.12  -4.16  -637.587697    2      1      
iter:  13  14:33:50  -5.91  -4.28  -637.587591    2      1      
iter:  14  14:35:58  -6.33  -4.19  -637.588280    2      1      
iter:  15  14:38:06  -6.58  -4.71  -637.587892    2      1      
iter:  16  14:40:14  -6.79  -4.44  -637.588233    2      1      
iter:  17  14:42:20  -7.07  -4.76  -637.588070    2      1      
iter:  18  14:44:28  -7.26  -4.78  -637.588246    2      1      
iter:  19  14:46:35  -7.41  -5.06  -637.588205    2      1      

Converged after 19 iterations.

Dipole moment: (-56.393255, -47.532770, -0.946304) |e|*Ang

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

Kinetic:       +214.460091
Potential:     -423.715111
External:        +0.000000
XC:            -440.643976
Entropy (-ST):   -1.323860
Local:          +12.972721
--------------------------
Free energy:   -638.250135
Extrapolated:  -637.588205

Fermi level: -5.76926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.68105    0.06505
  0   319     -5.67664    0.06304
  0   320     -5.64007    0.04790
  0   321     -5.54638    0.02160

  1   318     -5.90430    0.35298
  1   319     -5.86940    0.32504
  1   320     -5.84566    0.30321
  1   321     -5.80802    0.26476



Forces in eV/Ang:
  0 O    -0.00052    0.00529    0.79887
  1 Mo    0.00228   -0.00470   -3.10720
  2 Mo    0.00002    0.00258    2.36441
  3 O     2.46776    0.00184   -0.42219
  4 O    -2.46670    0.00031   -0.42267
  5 O     0.00109    0.01147    2.38956
  6 O    -0.00030    0.00453   -3.05773
  7 Mo    0.00023   -0.17762    0.01220
  8 Mo   -0.00606    0.04302   -0.47672
  9 O     2.59750    0.02614   -0.18879
 10 O    -2.59655    0.03135   -0.19335
 11 O     0.00016   -0.00232    2.28940
 12 O     0.00299    0.01474    0.01675
 13 Mo    0.02635   -0.09219   -0.01227
 14 Mo   -0.01289    0.03160    0.02420
 15 O     0.02066    0.00526   -0.02407
 16 O    -0.01140    0.01030   -0.01672
 17 O    -0.02597   -0.05080   -0.41500
 18 O     0.00900   -0.01577   -0.03110
 19 Mo   -0.06378    0.03414    0.18758
 20 Mo    0.03990   -0.11960    0.72204
 21 O     0.03687   -0.17391   -0.39407
 22 O     0.06652   -0.03564   -0.11790
 23 O     0.03823   -0.03100   -0.16892
 24 O     0.00337    0.00276    0.80421
 25 Mo   -0.00294   -0.03371   -3.12437
 26 Mo   -0.00014   -0.00341    2.36111
 27 O     2.47001    0.00000   -0.42593
 28 O    -2.47029   -0.00116   -0.42550
 29 O     0.00033    0.02987    2.36679
 30 O    -0.00007   -0.01499   -3.02482
 31 Mo    0.00231    0.23425    0.09433
 32 Mo    0.00488   -0.02570   -0.39597
 33 O     2.62533   -0.01690   -0.24016
 34 O    -2.62955   -0.01330   -0.24317
 35 O    -0.00134    0.07130    2.22275
 36 O    -0.00089   -0.01955    0.07948
 37 Mo    0.00133    0.07881    0.19572
 38 Mo   -0.00863    0.00495   -0.01600
 39 O    -0.00495   -0.02716   -0.01190
 40 O     0.00485   -0.03465   -0.01208
 41 O    -0.00891   -0.33351    0.80348
 42 O     0.00205   -0.01895   -0.00357
 43 Mo    0.02645   -0.06233    0.06683
 44 Mo   -0.06383    0.07954   -2.51306
 45 O    -0.07670    0.29202    0.20366
 46 O     0.08834    0.25681    0.20550
 47 O    -0.01495   -0.03839   -0.05058
 48 O    -0.00287    0.00195    0.80170
 49 Mo   -0.00050   -0.00135   -3.11920
 50 Mo   -0.00047    0.00016    2.34926
 51 O     2.46004    0.00089   -0.42579
 52 O    -2.45975   -0.00014   -0.42545
 53 O    -0.00051    0.01973    2.37333
 54 O    -0.00022    0.01206   -3.02096
 55 Mo    0.00373   -0.02511    0.28910
 56 Mo   -0.00457   -0.06380   -0.24419
 57 O     2.60899    0.02278   -0.25213
 58 O    -2.61305    0.02565   -0.25789
 59 O    -0.00431   -0.03421    2.41930
 60 O    -0.00366   -0.02884    0.08904
 61 Mo    0.01276    0.20179   -0.01422
 62 Mo   -0.00802   -0.05345   -0.01103
 63 O    -0.02380    0.01338    0.00769
 64 O     0.02405    0.03081   -0.00058
 65 O    -0.00064   -0.03098    0.01331
 66 O     0.00790    0.00425   -0.00521
 67 Mo    0.06039    0.23708    0.22078
 68 Mo    0.03728    0.18707    0.22075
 69 O    -0.09624   -0.34608    0.55062
 70 O     0.05293   -0.31975    0.44826
 71 O    -0.00574   -0.07974   -0.21439
 72 N     0.07751   -0.09860    0.04120
 73 N    -0.06793   -0.12385    0.00456
 74 O     0.00549    0.42631   -0.21045
 75 H    -0.09281    0.10354    0.09337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.585581    1.351762   24.563471    ( 0.0000,  0.0000,  0.0000)
  73 N      3.724291    1.399715   25.691108    ( 0.0000,  0.0000,  0.0000)
  74 O      3.034749    3.130104   26.235249    ( 0.0000,  0.0000,  0.0000)
  75 H      2.107780    2.818642   26.289274    ( 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  14:59:55  -3.24   +inf  -637.584465    3      1      
iter:   2  15:02:02  -3.50  -3.09  -637.748131    4      1      
iter:   3  15:04:08  -3.57  -2.55  -637.698024    3      1      
iter:   4  15:06:14  -4.04  -2.50  -637.586216    2      1      
iter:   5  15:08:20  -4.51  -3.30  -637.586767    3      1      
iter:   6  15:10:26  -5.15  -3.87  -637.584899    2      1      
iter:   7  15:12:32  -5.39  -4.12  -637.583823    2      1      
iter:   8  15:14:38  -5.31  -4.21  -637.584151    3      1      
iter:   9  15:16:44  -5.26  -4.26  -637.585449    2      1      
iter:  10  15:18:50  -5.68  -4.00  -637.583909    2      1      
iter:  11  15:20:56  -6.07  -4.31  -637.584800    2      1      
iter:  12  15:23:02  -6.04  -4.21  -637.583731    3      1      
iter:  13  15:25:08  -6.27  -4.20  -637.584213    2      1      
iter:  14  15:27:14  -6.78  -4.74  -637.583941    2      1      
iter:  15  15:29:20  -6.99  -4.45  -637.584439    2      1      
iter:  16  15:31:27  -7.02  -4.63  -637.584257    2      1      
iter:  17  15:33:34  -7.33  -5.04  -637.584193    2      1      
iter:  18  15:35:35  -7.47  -4.89  -637.584425    2      1      

Converged after 18 iterations.

Dipole moment: (-56.391427, -47.533374, -0.947245) |e|*Ang

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

Kinetic:       +214.476170
Potential:     -423.727017
External:        +0.000000
XC:            -440.640493
Entropy (-ST):   -1.323569
Local:          +12.968699
--------------------------
Free energy:   -638.246209
Extrapolated:  -637.584425

Fermi level: -5.77056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.68250    0.06512
  0   319     -5.67786    0.06301
  0   320     -5.64101    0.04776
  0   321     -5.54762    0.02159

  1   318     -5.90567    0.35303
  1   319     -5.87054    0.32490
  1   320     -5.84713    0.30337
  1   321     -5.80917    0.26459



Forces in eV/Ang:
  0 O    -0.00053    0.00530    0.79902
  1 Mo    0.00232   -0.00470   -3.10798
  2 Mo    0.00003    0.00258    2.36330
  3 O     2.46710    0.00186   -0.42250
  4 O    -2.46603    0.00030   -0.42299
  5 O     0.00111    0.01151    2.38915
  6 O    -0.00030    0.00454   -3.05835
  7 Mo    0.00021   -0.17765    0.01160
  8 Mo   -0.00611    0.04303   -0.47711
  9 O     2.59742    0.02606   -0.18915
 10 O    -2.59640    0.03134   -0.19370
 11 O     0.00016   -0.00232    2.28912
 12 O     0.00306    0.01480    0.01628
 13 Mo    0.02667   -0.09140   -0.01189
 14 Mo   -0.01289    0.03161    0.02420
 15 O     0.02089    0.00524   -0.02425
 16 O    -0.01168    0.01029   -0.01690
 17 O    -0.02679   -0.05106   -0.42559
 18 O     0.00897   -0.01578   -0.03056
 19 Mo   -0.06433    0.03426    0.18709
 20 Mo    0.04130   -0.12003    0.71185
 21 O     0.03995   -0.17702   -0.39776
 22 O     0.06447   -0.03735   -0.11901
 23 O     0.03738   -0.03109   -0.16863
 24 O     0.00341    0.00274    0.80437
 25 Mo   -0.00299   -0.03374   -3.12516
 26 Mo   -0.00015   -0.00341    2.35999
 27 O     2.46932    0.00001   -0.42625
 28 O    -2.46961   -0.00116   -0.42582
 29 O     0.00032    0.02984    2.36646
 30 O    -0.00007   -0.01496   -3.02545
 31 Mo    0.00233    0.23429    0.09374
 32 Mo    0.00501   -0.02568   -0.39641
 33 O     2.62519   -0.01687   -0.24055
 34 O    -2.62946   -0.01323   -0.24356
 35 O    -0.00131    0.07136    2.22264
 36 O    -0.00088   -0.01953    0.07910
 37 Mo    0.00101    0.07805    0.19590
 38 Mo   -0.00857    0.00511   -0.01650
 39 O    -0.00462   -0.02712   -0.01210
 40 O     0.00460   -0.03458   -0.01228
 41 O    -0.00861   -0.33379    0.80473
 42 O     0.00208   -0.01891   -0.00361
 43 Mo    0.02610   -0.06219    0.06669
 44 Mo   -0.06559    0.08118   -2.52110
 45 O    -0.07401    0.29340    0.20358
 46 O     0.08777    0.25793    0.20449
 47 O    -0.01558   -0.03889   -0.05070
 48 O    -0.00291    0.00196    0.80184
 49 Mo   -0.00049   -0.00132   -3.11995
 50 Mo   -0.00048    0.00017    2.34815
 51 O     2.45937    0.00089   -0.42611
 52 O    -2.45908   -0.00016   -0.42577
 53 O    -0.00051    0.01971    2.37303
 54 O    -0.00021    0.01204   -3.02158
 55 Mo    0.00373   -0.02513    0.28858
 56 Mo   -0.00464   -0.06381   -0.24475
 57 O     2.60881    0.02274   -0.25247
 58 O    -2.61288    0.02567   -0.25825
 59 O    -0.00435   -0.03426    2.41914
 60 O    -0.00375   -0.02904    0.08874
 61 Mo    0.01283    0.20200   -0.01438
 62 Mo   -0.00799   -0.05362   -0.01159
 63 O    -0.02367    0.01320    0.00775
 64 O     0.02385    0.03079   -0.00052
 65 O    -0.00064   -0.03125    0.01278
 66 O     0.00795    0.00421   -0.00522
 67 Mo    0.06120    0.23680    0.22013
 68 Mo    0.03759    0.18781    0.22055
 69 O    -0.09610   -0.34615    0.55092
 70 O     0.05262   -0.31993    0.44841
 71 O    -0.00604   -0.07900   -0.21407
 72 N     0.06668   -0.07980    0.07249
 73 N    -0.07631   -0.12517    0.02512
 74 O    -0.05708    0.36755   -0.19774
 75 H    -0.02432    0.12376    0.09281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.584771    1.351963   24.556873    ( 0.0000,  0.0000,  0.0000)
  73 N      3.717755    1.397513   25.685569    ( 0.0000,  0.0000,  0.0000)
  74 O      3.012593    3.115109   26.243482    ( 0.0000,  0.0000,  0.0000)
  75 H      2.087490    2.790435   26.298135    ( 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  -2.59   +inf  -637.732101    3      1      
iter:   2  15:53:45  -2.18  -2.40  -643.548858    33     1      
iter:   3  15:55:51  -2.26  -1.71  -639.498460    3      1      
iter:   4  15:57:56  -2.84  -1.93  -637.789606    3      1      
iter:   5  16:00:02  -3.22  -2.42  -637.619942    4      1      
iter:   6  16:02:08  -3.87  -3.04  -637.598271    3      1      
iter:   7  16:04:16  -3.56  -3.23  -637.575425    3      1      
iter:   8  16:06:23  -4.27  -3.53  -637.579244    3      1      
iter:   9  16:08:29  -4.39  -3.69  -637.575279    2      1      
iter:  10  16:10:38  -4.61  -3.87  -637.588070    3      1      
iter:  11  16:12:46  -4.66  -3.22  -637.576086    2      1      
iter:  12  16:14:54  -4.93  -4.05  -637.574904    2      1      
iter:  13  16:17:01  -5.19  -3.90  -637.576455    3      1      
iter:  14  16:19:08  -5.42  -4.02  -637.575575    3      1      
iter:  15  16:21:14  -5.67  -4.35  -637.575017    2      1      
iter:  16  16:23:20  -6.02  -4.10  -637.575743    2      1      
iter:  17  16:25:26  -6.26  -4.35  -637.575697    2      1      
iter:  18  16:27:32  -6.38  -4.57  -637.575635    2      1      
iter:  19  16:29:38  -6.62  -4.63  -637.575811    2      1      
iter:  20  16:31:45  -6.93  -4.90  -637.575572    2      1      
iter:  21  16:33:52  -7.01  -4.64  -637.575802    2      1      
iter:  22  16:35:53  -7.33  -5.09  -637.575909    2      1      
iter:  23  16:37:53  -7.55  -5.03  -637.575919    2      1      

Converged after 23 iterations.

Dipole moment: (-56.388362, -47.532228, -0.946979) |e|*Ang

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

Kinetic:       +214.542451
Potential:     -423.772653
External:        +0.000000
XC:            -440.654316
Entropy (-ST):   -1.323185
Local:          +12.970190
--------------------------
Free energy:   -638.237512
Extrapolated:  -637.575919

Fermi level: -5.77038

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.68237    0.06515
  0   319     -5.67772    0.06303
  0   320     -5.64080    0.04775
  0   321     -5.54741    0.02158

  1   318     -5.90533    0.35291
  1   319     -5.87049    0.32501
  1   320     -5.84707    0.30349
  1   321     -5.80873    0.26432



Forces in eV/Ang:
  0 O    -0.00054    0.00533    0.79940
  1 Mo    0.00242   -0.00471   -3.10850
  2 Mo    0.00003    0.00256    2.36292
  3 O     2.46678    0.00189   -0.42273
  4 O    -2.46568    0.00028   -0.42324
  5 O     0.00113    0.01153    2.38853
  6 O    -0.00030    0.00455   -3.05922
  7 Mo    0.00016   -0.17758    0.01140
  8 Mo   -0.00621    0.04310   -0.47694
  9 O     2.59780    0.02588   -0.18933
 10 O    -2.59667    0.03136   -0.19387
 11 O     0.00015   -0.00232    2.28953
 12 O     0.00320    0.01481    0.01610
 13 Mo    0.02732   -0.09010   -0.00964
 14 Mo   -0.01290    0.03161    0.02492
 15 O     0.02111    0.00518   -0.02440
 16 O    -0.01199    0.01039   -0.01700
 17 O    -0.02788   -0.05220   -0.44726
 18 O     0.00892   -0.01573   -0.02969
 19 Mo   -0.06420    0.03323    0.18645
 20 Mo    0.04222   -0.11966    0.69570
 21 O     0.04340   -0.18405   -0.40584
 22 O     0.06160   -0.04183   -0.12052
 23 O     0.03777   -0.03095   -0.16711
 24 O     0.00355    0.00273    0.80484
 25 Mo   -0.00310   -0.03386   -3.12570
 26 Mo   -0.00016   -0.00339    2.35955
 27 O     2.46898    0.00002   -0.42650
 28 O    -2.46928   -0.00118   -0.42605
 29 O     0.00032    0.02988    2.36589
 30 O    -0.00006   -0.01498   -3.02630
 31 Mo    0.00237    0.23420    0.09351
 32 Mo    0.00529   -0.02573   -0.39647
 33 O     2.62550   -0.01687   -0.24077
 34 O    -2.62986   -0.01311   -0.24378
 35 O    -0.00127    0.07136    2.22327
 36 O    -0.00086   -0.01939    0.07929
 37 Mo    0.00003    0.07641    0.19835
 38 Mo   -0.00849    0.00538   -0.01625
 39 O    -0.00426   -0.02715   -0.01224
 40 O     0.00438   -0.03450   -0.01248
 41 O    -0.00807   -0.33427    0.80867
 42 O     0.00209   -0.01895   -0.00333
 43 Mo    0.02585   -0.06126    0.06678
 44 Mo   -0.06899    0.08509   -2.54229
 45 O    -0.06915    0.29824    0.20205
 46 O     0.08770    0.26218    0.19977
 47 O    -0.01734   -0.03907   -0.05059
 48 O    -0.00303    0.00195    0.80225
 49 Mo   -0.00048   -0.00120   -3.12044
 50 Mo   -0.00048    0.00016    2.34770
 51 O     2.45901    0.00092   -0.42637
 52 O    -2.45873   -0.00018   -0.42602
 53 O    -0.00055    0.01964    2.37249
 54 O    -0.00020    0.01206   -3.02243
 55 Mo    0.00375   -0.02513    0.28836
 56 Mo   -0.00478   -0.06376   -0.24502
 57 O     2.60906    0.02267   -0.25261
 58 O    -2.61317    0.02574   -0.25841
 59 O    -0.00439   -0.03424    2.41975
 60 O    -0.00407   -0.02936    0.08887
 61 Mo    0.01323    0.20225   -0.01374
 62 Mo   -0.00795   -0.05389   -0.01123
 63 O    -0.02356    0.01298    0.00786
 64 O     0.02361    0.03096   -0.00044
 65 O    -0.00065   -0.03134    0.01352
 66 O     0.00807    0.00425   -0.00490
 67 Mo    0.06266    0.23673    0.21945
 68 Mo    0.03847    0.19011    0.21830
 69 O    -0.09611   -0.34656    0.55270
 70 O     0.05224   -0.32045    0.45009
 71 O    -0.00602   -0.07871   -0.21334
 72 N     0.02627   -0.04855    0.12703
 73 N    -0.08557   -0.10448    0.07187
 74 O    -0.15424    0.27432   -0.23477
 75 H     0.07948    0.16751    0.08359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.582221    1.353177   24.552249    ( 0.0000,  0.0000,  0.0000)
  73 N      3.711289    1.396186   25.681770    ( 0.0000,  0.0000,  0.0000)
  74 O      3.007096    3.106851   26.242848    ( 0.0000,  0.0000,  0.0000)
  75 H      2.083619    2.781882   26.302738    ( 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  16:53:39  -3.27   +inf  -637.615047    3      1      
iter:   2  16:55:46  -2.73  -2.65  -639.734394    4      1      
iter:   3  16:57:52  -2.88  -1.94  -637.728934    3      1      
iter:   4  16:59:59  -3.78  -2.44  -637.591828    3      1      
iter:   5  17:02:06  -4.24  -3.05  -637.581299    3      1      
iter:   6  17:04:13  -4.80  -3.46  -637.576866    3      1      
iter:   7  17:06:20  -4.76  -3.72  -637.573752    3      1      
iter:   8  17:08:26  -4.98  -4.04  -637.574050    2      1      
iter:   9  17:10:33  -5.06  -4.01  -637.571389    2      1      
iter:  10  17:12:41  -5.36  -3.68  -637.573528    3      1      
iter:  11  17:14:47  -5.59  -4.24  -637.573682    2      1      
iter:  12  17:16:56  -5.90  -4.22  -637.573088    2      1      
iter:  13  17:19:04  -6.08  -4.18  -637.572370    2      1      
iter:  14  17:21:12  -6.15  -4.08  -637.573487    2      1      
iter:  15  17:23:20  -6.30  -4.44  -637.573270    2      1      
iter:  16  17:25:28  -6.43  -4.76  -637.573091    2      1      
iter:  17  17:27:34  -6.88  -4.86  -637.573103    2      1      
iter:  18  17:29:40  -7.21  -4.93  -637.573191    2      1      
iter:  19  17:31:41  -7.52  -5.09  -637.573091    2      1      

Converged after 19 iterations.

Dipole moment: (-56.388929, -47.529244, -0.941916) |e|*Ang

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

Kinetic:       +214.743939
Potential:     -423.915764
External:        +0.000000
XC:            -440.711681
Entropy (-ST):   -1.322429
Local:          +12.971630
--------------------------
Free energy:   -638.234306
Extrapolated:  -637.573091

Fermi level: -5.76490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.67650    0.06496
  0   319     -5.67237    0.06308
  0   320     -5.63592    0.04797
  0   321     -5.54199    0.02159

  1   318     -5.89957    0.35271
  1   319     -5.86513    0.32512
  1   320     -5.84147    0.30337
  1   321     -5.80320    0.26426



Forces in eV/Ang:
  0 O    -0.00054    0.00532    0.79852
  1 Mo    0.00249   -0.00462   -3.10682
  2 Mo    0.00003    0.00256    2.36497
  3 O     2.46807    0.00191   -0.42187
  4 O    -2.46695    0.00027   -0.42239
  5 O     0.00113    0.01153    2.38939
  6 O    -0.00030    0.00452   -3.05772
  7 Mo    0.00013   -0.17757    0.01257
  8 Mo   -0.00624    0.04313   -0.47530
  9 O     2.59763    0.02578   -0.18865
 10 O    -2.59643    0.03140   -0.19320
 11 O     0.00014   -0.00233    2.28904
 12 O     0.00330    0.01476    0.01559
 13 Mo    0.02763   -0.08982   -0.00884
 14 Mo   -0.01295    0.03156    0.02539
 15 O     0.02087    0.00501   -0.02474
 16 O    -0.01180    0.01030   -0.01729
 17 O    -0.02753   -0.05326   -0.46247
 18 O     0.00891   -0.01566   -0.03001
 19 Mo   -0.06374    0.03310    0.18493
 20 Mo    0.04029   -0.11881    0.68845
 21 O     0.04447   -0.18832   -0.40988
 22 O     0.05994   -0.04519   -0.12276
 23 O     0.03747   -0.03087   -0.16733
 24 O     0.00363    0.00273    0.80407
 25 Mo   -0.00318   -0.03403   -3.12405
 26 Mo   -0.00016   -0.00336    2.36154
 27 O     2.47025    0.00002   -0.42566
 28 O    -2.47056   -0.00120   -0.42520
 29 O     0.00032    0.02993    2.36675
 30 O    -0.00005   -0.01506   -3.02470
 31 Mo    0.00238    0.23419    0.09467
 32 Mo    0.00546   -0.02582   -0.39518
 33 O     2.62524   -0.01689   -0.24007
 34 O    -2.62970   -0.01302   -0.24308
 35 O    -0.00125    0.07132    2.22290
 36 O    -0.00098   -0.01942    0.07911
 37 Mo   -0.00068    0.07541    0.20015
 38 Mo   -0.00851    0.00552   -0.01581
 39 O    -0.00456   -0.02695   -0.01263
 40 O     0.00480   -0.03435   -0.01284
 41 O    -0.00789   -0.33339    0.80966
 42 O     0.00199   -0.01894   -0.00357
 43 Mo    0.02524   -0.06158    0.06579
 44 Mo   -0.07068    0.08775   -2.55124
 45 O    -0.06785    0.30182    0.20083
 46 O     0.08896    0.26654    0.19605
 47 O    -0.01724   -0.03982   -0.05073
 48 O    -0.00312    0.00194    0.80144
 49 Mo   -0.00046   -0.00110   -3.11879
 50 Mo   -0.00048    0.00013    2.34967
 51 O     2.46028    0.00094   -0.42552
 52 O    -2.46000   -0.00019   -0.42517
 53 O    -0.00057    0.01957    2.37334
 54 O    -0.00021    0.01217   -3.02083
 55 Mo    0.00374   -0.02514    0.28945
 56 Mo   -0.00486   -0.06372   -0.24366
 57 O     2.60886    0.02261   -0.25191
 58 O    -2.61297    0.02579   -0.25772
 59 O    -0.00440   -0.03417    2.41928
 60 O    -0.00411   -0.02927    0.08854
 61 Mo    0.01368    0.20217   -0.01382
 62 Mo   -0.00799   -0.05398   -0.01048
 63 O    -0.02398    0.01289    0.00766
 64 O     0.02393    0.03115   -0.00060
 65 O    -0.00061   -0.03120    0.01344
 66 O     0.00807    0.00421   -0.00550
 67 Mo    0.06314    0.23774    0.21697
 68 Mo    0.03921    0.19065    0.21630
 69 O    -0.09596   -0.34656    0.55340
 70 O     0.05184   -0.32079    0.45140
 71 O    -0.00594   -0.07868   -0.21328
 72 N     0.00931   -0.05045    0.13229
 73 N    -0.06113   -0.06738    0.11454
 74 O    -0.12822    0.29340   -0.24428
 75 H     0.03437    0.15342    0.08471

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.579655    1.355279   24.551370    ( 0.0000,  0.0000,  0.0000)
  73 N      3.707608    1.394742   25.681384    ( 0.0000,  0.0000,  0.0000)
  74 O      3.002065    3.099620   26.241808    ( 0.0000,  0.0000,  0.0000)
  75 H      2.081006    2.776671   26.306008    ( 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  17:37:49  -3.50   +inf  -637.577146    3      1      
iter:   2  17:39:55  -3.66  -3.08  -637.594763    3      1      
iter:   3  17:42:01  -3.98  -2.86  -637.589606    3      1      
iter:   4  17:44:08  -4.34  -3.05  -637.572655    3      1      
iter:   5  17:46:14  -4.86  -3.05  -637.572728    3      1      
iter:   6  17:48:20  -5.50  -3.99  -637.571781    2      1      
iter:   7  17:50:26  -5.50  -4.25  -637.571175    2      1      
iter:   8  17:52:33  -5.24  -4.30  -637.571076    3      1      
iter:   9  17:54:40  -5.53  -4.30  -637.571780    2      1      
iter:  10  17:56:47  -6.11  -4.42  -637.571136    2      1      
iter:  11  17:58:54  -6.34  -4.40  -637.571488    2      1      
iter:  12  18:01:00  -6.63  -4.82  -637.571518    2      1      
iter:  13  18:03:06  -6.50  -4.99  -637.571481    2      1      
iter:  14  18:05:13  -6.79  -4.82  -637.571480    2      1      
iter:  15  18:07:19  -7.21  -4.68  -637.571480    2      1      
iter:  16  18:09:25  -7.68  -5.24  -637.571631    2      1      

Converged after 16 iterations.

Dipole moment: (-56.389131, -47.526789, -0.936313) |e|*Ang

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

Kinetic:       +214.904787
Potential:     -424.023589
External:        +0.000000
XC:            -440.764357
Entropy (-ST):   -1.321350
Local:          +12.972203
--------------------------
Free energy:   -638.232306
Extrapolated:  -637.571631

Fermi level: -5.76012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.67189    0.06505
  0   319     -5.66750    0.06304
  0   320     -5.63063    0.04779
  0   321     -5.53716    0.02158

  1   318     -5.89493    0.35281
  1   319     -5.86012    0.32492
  1   320     -5.83691    0.30359
  1   321     -5.79810    0.26392


