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

User:   hao@node062.cluster
Date:   Thu Feb 10 16:13:41 2022
Arch:   x86_64
Pid:    64735
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: 84.02 MiB
  Calculator: 573.21 MiB
    Density: 13.80 MiB
      Arrays: 2.95 MiB
      Localized functions: 9.71 MiB
      Mixer: 1.14 MiB
    Hamiltonian: 2.56 MiB
      Arrays: 1.93 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.63 MiB
    Wavefunctions: 556.85 MiB
      Arrays psit_nG: 441.61 MiB
      Eigensolver: 112.56 MiB
      Projections: 1.36 MiB
      Projectors: 1.32 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.507296    1.571973   24.528290    ( 0.0000,  0.0000,  0.0000)
  73 N      3.763875    1.493515   25.687995    ( 0.0000,  0.0000,  0.0000)
  74 O      3.474814    2.714429   26.523837    ( 0.0000,  0.0000,  0.0000)
  75 H      2.938943    3.297166   25.934441    ( 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  16:16:48  +0.95   +inf  -771.543947    3      1      
iter:   2  16:19:06  +0.14  -0.93  -728.562410    36     1      
iter:   3  16:21:23  +0.42  -0.99  -646.286752    38     1      
iter:   4  16:23:40  +0.33  -1.24  -794.397235    36     1      
iter:   5  16:25:57  -0.41  -0.95  -640.826351    38     1      
iter:   6  16:28:13  -0.59  -1.40  -641.980564    33     1      
iter:   7  16:30:31  -1.30  -1.39  -639.562374    37     1      
iter:   8  16:32:50  -1.40  -1.43  -639.308970    36     1      
iter:   9  16:35:07  -1.41  -1.46  -641.195257    30     1      
iter:  10  16:37:24  -1.55  -1.48  -639.828634    34     1      
iter:  11  16:39:39  -1.40  -1.53  -637.972625    35     1      
iter:  12  16:41:53  -1.48  -1.80  -637.931272    4      1      
iter:  13  16:44:07  -1.71  -2.02  -638.315951    3      1      
iter:  14  16:46:23  -2.08  -1.97  -637.628211    3      1      
iter:  15  16:48:39  -2.26  -2.20  -637.766794    4      1      
iter:  16  16:50:55  -2.15  -2.17  -637.966362    4      1      
iter:  17  16:53:11  -2.46  -2.10  -637.653388    3      1      
iter:  18  16:55:27  -2.70  -2.21  -637.420862    3      1      
iter:  19  16:57:44  -3.05  -2.41  -637.403441    3      1      
iter:  20  17:00:00  -3.08  -2.46  -637.360823    3      1      
iter:  21  17:02:16  -3.43  -2.75  -637.358853    2      1      
iter:  22  17:04:32  -3.76  -2.76  -637.357544    3      1      
iter:  23  17:06:48  -3.67  -2.84  -637.366951    3      1      
iter:  24  17:09:04  -3.97  -2.96  -637.357725    3      1      
iter:  25  17:11:20  -4.16  -3.06  -637.357012    3      1      
iter:  26  17:13:37  -4.49  -3.09  -637.366890    3      1      
iter:  27  17:15:53  -4.38  -3.15  -637.358068    3      1      
iter:  28  17:18:12  -4.71  -3.23  -637.358927    3      1      
iter:  29  17:20:28  -4.98  -3.49  -637.359126    3      1      
iter:  30  17:22:46  -5.30  -3.56  -637.359759    3      1      
iter:  31  17:25:04  -5.53  -3.73  -637.359667    2      1      
iter:  32  17:27:23  -5.62  -3.84  -637.359365    2      1      
iter:  33  17:29:42  -5.71  -3.97  -637.360168    2      1      
iter:  34  17:31:59  -6.03  -4.03  -637.359286    2      1      
iter:  35  17:34:15  -6.37  -4.10  -637.359881    2      1      
iter:  36  17:36:34  -6.45  -4.28  -637.359582    2      1      
iter:  37  17:38:49  -6.87  -4.45  -637.359769    2      1      
iter:  38  17:41:04  -7.14  -4.50  -637.359815    2      1      
iter:  39  17:43:20  -7.21  -4.54  -637.359826    2      1      
iter:  40  17:45:36  -7.33  -4.61  -637.359866    2      1      
iter:  41  17:47:51  -7.51  -4.62  -637.359728    2      1      

Converged after 41 iterations.

Dipole moment: (-56.369552, -47.117973, -0.632510) |e|*Ang

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

Kinetic:       +214.261402
Potential:     -422.290728
External:        +0.000000
XC:            -441.650380
Entropy (-ST):   -1.307567
Local:          +12.973762
--------------------------
Free energy:   -638.013511
Extrapolated:  -637.359728

Fermi level: -5.46736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.38081    0.06582
  0   319     -5.37875    0.06487
  0   320     -5.33834    0.04796
  0   321     -5.24677    0.02205

  1   318     -5.60531    0.35507
  1   319     -5.56807    0.32553
  1   320     -5.54847    0.30771
  1   321     -5.50046    0.25867



Forces in eV/Ang:
  0 O    -0.00042    0.00578    0.78726
  1 Mo    0.00232   -0.00115   -3.09730
  2 Mo   -0.00057    0.00211    2.36376
  3 O     2.46984    0.00210   -0.42259
  4 O    -2.46828    0.00050   -0.42367
  5 O     0.00139    0.01213    2.39130
  6 O    -0.00018    0.00388   -3.05441
  7 Mo   -0.00111   -0.17854    0.01414
  8 Mo   -0.00611    0.05002   -0.48121
  9 O     2.59479    0.02511   -0.18705
 10 O    -2.59317    0.03243   -0.19307
 11 O     0.00027   -0.00213    2.28929
 12 O     0.00255    0.03091    0.02402
 13 Mo    0.03070   -0.15382   -0.06800
 14 Mo   -0.01177    0.03754    0.02825
 15 O     0.02895    0.00728   -0.02344
 16 O    -0.02281    0.01533   -0.01556
 17 O     0.01364   -0.18448   -0.34599
 18 O     0.00745   -0.01607   -0.03341
 19 Mo   -0.01862    0.06769    0.15264
 20 Mo   -0.07687    0.10704    1.60416
 21 O    -0.09785   -0.16223   -0.34182
 22 O     0.09963   -0.06473   -0.14562
 23 O     0.04248    0.01184   -0.15864
 24 O     0.00424    0.00313    0.79531
 25 Mo   -0.00326   -0.03998   -3.11561
 26 Mo    0.00003   -0.00263    2.36010
 27 O     2.47107    0.00023   -0.42665
 28 O    -2.47165   -0.00165   -0.42645
 29 O     0.00061    0.03005    2.36953
 30 O    -0.00046   -0.01591   -3.02083
 31 Mo    0.00354    0.23367    0.09474
 32 Mo    0.00508   -0.02499   -0.41335
 33 O     2.62659   -0.01784   -0.24035
 34 O    -2.63217   -0.01073   -0.24272
 35 O    -0.00046    0.07235    2.22436
 36 O    -0.00140   -0.03675    0.12444
 37 Mo    0.00609    0.10661    0.19761
 38 Mo   -0.00823    0.01279   -0.03697
 39 O    -0.00423   -0.02824   -0.02059
 40 O    -0.00144   -0.03981   -0.01736
 41 O    -0.05049   -0.21678    0.70486
 42 O    -0.00354   -0.02054    0.03683
 43 Mo    0.03431   -0.15644    0.03719
 44 Mo    0.03743    0.03474   -3.10138
 45 O    -0.09638    0.37851    0.09283
 46 O     0.03307    0.45665   -0.05506
 47 O     0.02473   -0.13634    0.11976
 48 O    -0.00316    0.00056    0.79205
 49 Mo   -0.00096    0.00288   -3.11138
 50 Mo   -0.00069    0.00007    2.34892
 51 O     2.46156    0.00086   -0.42687
 52 O    -2.46103   -0.00054   -0.42630
 53 O    -0.00068    0.01719    2.37386
 54 O    -0.00035    0.01268   -3.01810
 55 Mo    0.00427   -0.02534    0.29144
 56 Mo   -0.00381   -0.06971   -0.24963
 57 O     2.60980    0.02179   -0.25123
 58 O    -2.61517    0.02487   -0.25665
 59 O    -0.00410   -0.03231    2.41616
 60 O    -0.00596   -0.02196    0.09879
 61 Mo    0.03055    0.22397   -0.03191
 62 Mo   -0.00751   -0.06759   -0.01508
 63 O    -0.02277    0.00665    0.01372
 64 O     0.02428    0.03179    0.00132
 65 O    -0.00413   -0.00832    0.01093
 66 O     0.00476    0.00300    0.01434
 67 Mo    0.01568    0.39293   -0.04110
 68 Mo    0.05284    0.18827    0.18895
 69 O    -0.03035   -0.36046    0.63222
 70 O    -0.01052   -0.35067    0.56851
 71 O     0.00003   -0.06677   -0.15066
 72 N     0.04215    0.00387   -0.01896
 73 N     0.05942   -0.03147   -0.08875
 74 O    -0.12144   -0.02003    0.00170
 75 H     0.00746   -0.04201    0.06273

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.507915    1.571969   24.528030    ( 0.0000,  0.0000,  0.0000)
  73 N      3.764769    1.493181   25.686741    ( 0.0000,  0.0000,  0.0000)
  74 O      3.473160    2.714569   26.523613    ( 0.0000,  0.0000,  0.0000)
  75 H      2.938861    3.296727   25.935292    ( 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  17:59:30  -4.48   +inf  -637.362572    3      1      
iter:   2  18:01:45  -3.68  -3.12  -637.632774    3      1      
iter:   3  18:04:02  -3.93  -2.42  -637.359256    3      1      
iter:   4  18:06:17  -4.55  -3.57  -637.359861    3      1      
iter:   5  18:08:32  -5.19  -4.00  -637.360249    3      1      
iter:   6  18:10:48  -5.46  -4.40  -637.360088    2      1      
iter:   7  18:13:03  -5.82  -4.61  -637.360373    2      1      
iter:   8  18:15:19  -5.94  -4.40  -637.359937    2      1      
iter:   9  18:17:36  -6.20  -4.74  -637.360045    2      1      
iter:  10  18:19:53  -6.33  -4.99  -637.359988    2      1      
iter:  11  18:22:11  -6.66  -4.89  -637.360122    2      1      
iter:  12  18:24:27  -6.93  -4.95  -637.360019    2      1      
iter:  13  18:26:44  -7.28  -5.17  -637.360134    1      1      
iter:  14  18:29:01  -7.47  -5.00  -637.360070    2      1      

Converged after 14 iterations.

Dipole moment: (-56.369446, -47.118010, -0.635076) |e|*Ang

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

Kinetic:       +214.440875
Potential:     -422.425053
External:        +0.000000
XC:            -441.698877
Entropy (-ST):   -1.307615
Local:          +12.976792
--------------------------
Free energy:   -638.013878
Extrapolated:  -637.360070

Fermi level: -5.46980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.38323    0.06581
  0   319     -5.38121    0.06488
  0   320     -5.34082    0.04797
  0   321     -5.24918    0.02204

  1   318     -5.60769    0.35503
  1   319     -5.57052    0.32554
  1   320     -5.55089    0.30769
  1   321     -5.50292    0.25869



Forces in eV/Ang:
  0 O    -0.00043    0.00578    0.78703
  1 Mo    0.00234   -0.00116   -3.09690
  2 Mo   -0.00057    0.00211    2.36429
  3 O     2.47038    0.00212   -0.42228
  4 O    -2.46881    0.00051   -0.42336
  5 O     0.00139    0.01214    2.39123
  6 O    -0.00018    0.00386   -3.05534
  7 Mo   -0.00111   -0.17856    0.01374
  8 Mo   -0.00615    0.04993   -0.48092
  9 O     2.59537    0.02506   -0.18685
 10 O    -2.59369    0.03243   -0.19286
 11 O     0.00028   -0.00214    2.28870
 12 O     0.00254    0.03082    0.02324
 13 Mo    0.03097   -0.15332   -0.06761
 14 Mo   -0.01176    0.03747    0.02836
 15 O     0.02895    0.00734   -0.02369
 16 O    -0.02280    0.01533   -0.01588
 17 O     0.01347   -0.18493   -0.34840
 18 O     0.00752   -0.01607   -0.03269
 19 Mo   -0.01877    0.06848    0.15094
 20 Mo   -0.07673    0.10914    1.59782
 21 O    -0.09789   -0.16230   -0.34282
 22 O     0.09997   -0.06399   -0.14539
 23 O     0.04262    0.01146   -0.16106
 24 O     0.00427    0.00311    0.79506
 25 Mo   -0.00327   -0.03997   -3.11519
 26 Mo    0.00003   -0.00262    2.36065
 27 O     2.47160    0.00023   -0.42636
 28 O    -2.47218   -0.00165   -0.42615
 29 O     0.00061    0.03006    2.36952
 30 O    -0.00046   -0.01593   -3.02167
 31 Mo    0.00354    0.23368    0.09433
 32 Mo    0.00513   -0.02499   -0.41315
 33 O     2.62712   -0.01781   -0.24019
 34 O    -2.63273   -0.01068   -0.24256
 35 O    -0.00048    0.07233    2.22419
 36 O    -0.00142   -0.03669    0.12404
 37 Mo    0.00603    0.10670    0.19813
 38 Mo   -0.00822    0.01292   -0.03641
 39 O    -0.00421   -0.02810   -0.02085
 40 O    -0.00150   -0.03972   -0.01756
 41 O    -0.05040   -0.21734    0.70574
 42 O    -0.00358   -0.02042    0.03623
 43 Mo    0.03398   -0.15746    0.03552
 44 Mo    0.03775    0.03667   -3.10715
 45 O    -0.09630    0.37826    0.09166
 46 O     0.03377    0.45582   -0.05578
 47 O     0.02435   -0.13635    0.11911
 48 O    -0.00318    0.00057    0.79181
 49 Mo   -0.00097    0.00286   -3.11094
 50 Mo   -0.00069    0.00007    2.34946
 51 O     2.46209    0.00086   -0.42655
 52 O    -2.46155   -0.00054   -0.42598
 53 O    -0.00069    0.01722    2.37376
 54 O    -0.00035    0.01272   -3.01895
 55 Mo    0.00427   -0.02534    0.29097
 56 Mo   -0.00383   -0.06966   -0.24947
 57 O     2.61030    0.02176   -0.25109
 58 O    -2.61570    0.02487   -0.25652
 59 O    -0.00410   -0.03228    2.41604
 60 O    -0.00599   -0.02194    0.09795
 61 Mo    0.03060    0.22343   -0.03145
 62 Mo   -0.00750   -0.06761   -0.01448
 63 O    -0.02274    0.00649    0.01348
 64 O     0.02421    0.03169    0.00109
 65 O    -0.00414   -0.00822    0.01101
 66 O     0.00485    0.00294    0.01365
 67 Mo    0.01550    0.39240   -0.04261
 68 Mo    0.05317    0.18783    0.18609
 69 O    -0.03091   -0.36027    0.63104
 70 O    -0.00997   -0.35059    0.56738
 71 O     0.00007   -0.06657   -0.15125
 72 N     0.02783    0.00137   -0.07145
 73 N     0.05849   -0.03751   -0.03114
 74 O    -0.07063   -0.07154    0.05332
 75 H    -0.03652   -0.00203    0.01426

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.508699    1.571916   24.527171    ( 0.0000,  0.0000,  0.0000)
  73 N      3.766092    1.492681   25.685435    ( 0.0000,  0.0000,  0.0000)
  74 O      3.471228    2.714469   26.523661    ( 0.0000,  0.0000,  0.0000)
  75 H      2.938261    3.296513   25.936078    ( 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  18:58:22  -4.50   +inf  -637.359385    3      1      
iter:   2  19:00:38  -4.27  -3.43  -637.432115    3      1      
iter:   3  19:02:53  -4.55  -2.73  -637.360041    3      1      
iter:   4  19:05:08  -5.09  -3.77  -637.360299    3      1      
iter:   5  19:07:23  -5.55  -4.45  -637.360477    2      1      
iter:   6  19:09:39  -5.75  -4.65  -637.360446    2      1      
iter:   7  19:11:55  -5.96  -4.79  -637.360678    2      1      
iter:   8  19:14:10  -6.11  -4.50  -637.360326    2      1      
iter:   9  19:16:26  -6.49  -4.89  -637.360427    2      1      
iter:  10  19:18:42  -6.89  -5.12  -637.360396    2      1      
iter:  11  19:20:59  -6.96  -5.23  -637.360370    2      1      
iter:  12  19:23:16  -7.39  -5.12  -637.360394    2      1      
iter:  13  19:25:34  -7.66  -5.24  -637.360456    2      1      

Converged after 13 iterations.

Dipole moment: (-56.369202, -47.118060, -0.637824) |e|*Ang

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

Kinetic:       +214.528505
Potential:     -422.496339
External:        +0.000000
XC:            -441.714315
Entropy (-ST):   -1.307541
Local:          +12.975463
--------------------------
Free energy:   -638.014227
Extrapolated:  -637.360456

Fermi level: -5.47249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.38593    0.06582
  0   319     -5.38388    0.06487
  0   320     -5.34343    0.04794
  0   321     -5.25184    0.02204

  1   318     -5.61036    0.35502
  1   319     -5.57317    0.32551
  1   320     -5.55361    0.30772
  1   321     -5.50556    0.25864



Forces in eV/Ang:
  0 O    -0.00044    0.00578    0.78731
  1 Mo    0.00236   -0.00118   -3.09718
  2 Mo   -0.00056    0.00211    2.36416
  3 O     2.47015    0.00212   -0.42234
  4 O    -2.46858    0.00050   -0.42342
  5 O     0.00140    0.01215    2.39097
  6 O    -0.00018    0.00387   -3.05567
  7 Mo   -0.00113   -0.17855    0.01354
  8 Mo   -0.00619    0.04991   -0.48086
  9 O     2.59535    0.02502   -0.18701
 10 O    -2.59364    0.03244   -0.19301
 11 O     0.00028   -0.00213    2.28863
 12 O     0.00255    0.03079    0.02289
 13 Mo    0.03124   -0.15296   -0.06766
 14 Mo   -0.01178    0.03747    0.02822
 15 O     0.02898    0.00736   -0.02383
 16 O    -0.02288    0.01534   -0.01602
 17 O     0.01316   -0.18535   -0.35214
 18 O     0.00755   -0.01606   -0.03269
 19 Mo   -0.01891    0.06849    0.15152
 20 Mo   -0.07610    0.11020    1.59065
 21 O    -0.09720   -0.16327   -0.34420
 22 O     0.09951   -0.06409   -0.14488
 23 O     0.04282    0.01130   -0.16150
 24 O     0.00430    0.00310    0.79533
 25 Mo   -0.00330   -0.03996   -3.11548
 26 Mo    0.00002   -0.00262    2.36050
 27 O     2.47137    0.00024   -0.42642
 28 O    -2.47196   -0.00166   -0.42621
 29 O     0.00061    0.03006    2.36925
 30 O    -0.00046   -0.01591   -3.02199
 31 Mo    0.00354    0.23369    0.09414
 32 Mo    0.00519   -0.02501   -0.41314
 33 O     2.62708   -0.01781   -0.24034
 34 O    -2.63270   -0.01066   -0.24271
 35 O    -0.00047    0.07234    2.22413
 36 O    -0.00142   -0.03671    0.12374
 37 Mo    0.00602    0.10648    0.19811
 38 Mo   -0.00819    0.01299   -0.03661
 39 O    -0.00411   -0.02812   -0.02098
 40 O    -0.00159   -0.03969   -0.01771
 41 O    -0.05045   -0.21777    0.70647
 42 O    -0.00353   -0.02032    0.03604
 43 Mo    0.03317   -0.15728    0.03605
 44 Mo    0.03799    0.03828   -3.10889
 45 O    -0.09470    0.37897    0.09121
 46 O     0.03371    0.45606   -0.05565
 47 O     0.02432   -0.13619    0.11866
 48 O    -0.00320    0.00058    0.79208
 49 Mo   -0.00098    0.00287   -3.11121
 50 Mo   -0.00069    0.00006    2.34932
 51 O     2.46186    0.00087   -0.42661
 52 O    -2.46132   -0.00055   -0.42604
 53 O    -0.00069    0.01721    2.37352
 54 O    -0.00035    0.01270   -3.01926
 55 Mo    0.00427   -0.02534    0.29079
 56 Mo   -0.00386   -0.06962   -0.24949
 57 O     2.61024    0.02174   -0.25122
 58 O    -2.61566    0.02489   -0.25667
 59 O    -0.00411   -0.03231    2.41596
 60 O    -0.00603   -0.02203    0.09769
 61 Mo    0.03069    0.22331   -0.03138
 62 Mo   -0.00748   -0.06768   -0.01481
 63 O    -0.02270    0.00643    0.01338
 64 O     0.02412    0.03172    0.00099
 65 O    -0.00415   -0.00824    0.01095
 66 O     0.00489    0.00284    0.01352
 67 Mo    0.01545    0.39219   -0.04178
 68 Mo    0.05358    0.18779    0.18615
 69 O    -0.03095   -0.36026    0.63070
 70 O    -0.00999   -0.35066    0.56713
 71 O     0.00010   -0.06667   -0.15147
 72 N     0.02143   -0.00213   -0.07031
 73 N     0.04213   -0.03284   -0.01946
 74 O    -0.03342   -0.10748    0.08446
 75 H    -0.06680    0.02278   -0.02142

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.509993    1.571686   24.525107    ( 0.0000,  0.0000,  0.0000)
  73 N      3.768393    1.491839   25.683612    ( 0.0000,  0.0000,  0.0000)
  74 O      3.468625    2.713580   26.524510    ( 0.0000,  0.0000,  0.0000)
  75 H      2.936078    3.296982   25.936549    ( 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  19:48:31  -4.13   +inf  -637.360151    3      1      
iter:   2  19:50:49  -4.21  -3.40  -637.437131    3      1      
iter:   3  19:53:08  -4.51  -2.73  -637.361765    3      1      
iter:   4  19:55:26  -5.00  -3.94  -637.361856    3      1      
iter:   5  19:57:42  -5.22  -3.98  -637.360671    3      1      
iter:   6  19:59:59  -5.64  -4.17  -637.361266    2      1      
iter:   7  20:02:16  -5.80  -4.42  -637.360843    2      1      
iter:   8  20:04:32  -5.87  -4.41  -637.361199    2      1      
iter:   9  20:06:47  -6.21  -4.71  -637.361277    2      1      
iter:  10  20:09:05  -6.49  -4.60  -637.360857    2      1      
iter:  11  20:11:23  -6.72  -4.39  -637.361148    2      1      
iter:  12  20:13:41  -7.07  -5.04  -637.361001    2      1      
iter:  13  20:16:00  -7.38  -4.89  -637.361139    2      1      
iter:  14  20:18:20  -7.57  -5.01  -637.361038    2      1      

Converged after 14 iterations.

Dipole moment: (-56.368964, -47.117718, -0.641578) |e|*Ang

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

Kinetic:       +214.435896
Potential:     -422.431187
External:        +0.000000
XC:            -441.684001
Entropy (-ST):   -1.307662
Local:          +12.972085
--------------------------
Free energy:   -638.014869
Extrapolated:  -637.361038

Fermi level: -5.47587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.38922    0.06577
  0   319     -5.38729    0.06488
  0   320     -5.34709    0.04805
  0   321     -5.25521    0.02204

  1   318     -5.61354    0.35487
  1   319     -5.57674    0.32567
  1   320     -5.55691    0.30763
  1   321     -5.50909    0.25880



Forces in eV/Ang:
  0 O    -0.00045    0.00578    0.78733
  1 Mo    0.00241   -0.00121   -3.09716
  2 Mo   -0.00056    0.00211    2.36456
  3 O     2.47063    0.00214   -0.42221
  4 O    -2.46905    0.00050   -0.42330
  5 O     0.00140    0.01214    2.39122
  6 O    -0.00018    0.00387   -3.05544
  7 Mo   -0.00116   -0.17853    0.01407
  8 Mo   -0.00624    0.04990   -0.48018
  9 O     2.59565    0.02494   -0.18684
 10 O    -2.59387    0.03244   -0.19285
 11 O     0.00028   -0.00214    2.28885
 12 O     0.00255    0.03060    0.02276
 13 Mo    0.03170   -0.15242   -0.06688
 14 Mo   -0.01181    0.03744    0.02858
 15 O     0.02888    0.00736   -0.02385
 16 O    -0.02284    0.01533   -0.01606
 17 O     0.01269   -0.18574   -0.36045
 18 O     0.00757   -0.01605   -0.03263
 19 Mo   -0.01908    0.06831    0.15282
 20 Mo   -0.07486    0.11059    1.58099
 21 O    -0.09660   -0.16581   -0.34659
 22 O     0.09925   -0.06529   -0.14386
 23 O     0.04308    0.01105   -0.16245
 24 O     0.00435    0.00309    0.79535
 25 Mo   -0.00334   -0.03996   -3.11546
 26 Mo    0.00002   -0.00262    2.36087
 27 O     2.47184    0.00024   -0.42629
 28 O    -2.47243   -0.00167   -0.42608
 29 O     0.00062    0.03007    2.36952
 30 O    -0.00045   -0.01596   -3.02172
 31 Mo    0.00356    0.23366    0.09468
 32 Mo    0.00529   -0.02506   -0.41261
 33 O     2.62729   -0.01781   -0.24019
 34 O    -2.63295   -0.01061   -0.24255
 35 O    -0.00046    0.07233    2.22439
 36 O    -0.00142   -0.03662    0.12350
 37 Mo    0.00596    0.10606    0.19901
 38 Mo   -0.00816    0.01311   -0.03613
 39 O    -0.00414   -0.02813   -0.02103
 40 O    -0.00153   -0.03966   -0.01775
 41 O    -0.05048   -0.21855    0.70826
 42 O    -0.00349   -0.02003    0.03552
 43 Mo    0.03148   -0.15709    0.03728
 44 Mo    0.03819    0.04097   -3.10951
 45 O    -0.09202    0.38123    0.08999
 46 O     0.03385    0.45758   -0.05620
 47 O     0.02435   -0.13572    0.11839
 48 O    -0.00324    0.00059    0.79208
 49 Mo   -0.00099    0.00288   -3.11116
 50 Mo   -0.00069    0.00006    2.34968
 51 O     2.46233    0.00087   -0.42649
 52 O    -2.46179   -0.00056   -0.42592
 53 O    -0.00070    0.01721    2.37381
 54 O    -0.00035    0.01275   -3.01898
 55 Mo    0.00428   -0.02533    0.29131
 56 Mo   -0.00391   -0.06953   -0.24904
 57 O     2.61043    0.02173   -0.25104
 58 O    -2.61589    0.02493   -0.25651
 59 O    -0.00411   -0.03231    2.41622
 60 O    -0.00609   -0.02220    0.09757
 61 Mo    0.03086    0.22301   -0.03053
 62 Mo   -0.00744   -0.06777   -0.01436
 63 O    -0.02294    0.00641    0.01332
 64 O     0.02425    0.03184    0.00094
 65 O    -0.00421   -0.00836    0.01144
 66 O     0.00499    0.00256    0.01311
 67 Mo    0.01541    0.39207   -0.03981
 68 Mo    0.05416    0.18803    0.18564
 69 O    -0.03176   -0.36012    0.63078
 70 O    -0.00938   -0.35059    0.56744
 71 O     0.00012   -0.06723   -0.15188
 72 N     0.02586   -0.00422    0.00957
 73 N     0.00837   -0.02069   -0.05558
 74 O    -0.04530   -0.10046    0.04171
 75 H    -0.05048   -0.00527   -0.00280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.512612    1.571144   24.521940    ( 0.0000,  0.0000,  0.0000)
  73 N      3.772471    1.490321   25.679642    ( 0.0000,  0.0000,  0.0000)
  74 O      3.463542    2.711492   26.525925    ( 0.0000,  0.0000,  0.0000)
  75 H      2.931491    3.297817   25.937399    ( 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  20:47:22  -3.60   +inf  -637.377312    3      1      
iter:   2  20:49:40  -3.62  -3.13  -637.561009    3      1      
iter:   3  20:52:00  -3.93  -2.41  -637.363657    3      1      
iter:   4  20:54:19  -4.44  -3.64  -637.363377    3      1      
iter:   5  20:56:37  -4.82  -3.88  -637.362067    3      1      
iter:   6  20:58:56  -5.04  -4.32  -637.361905    2      1      
iter:   7  21:01:13  -5.19  -4.29  -637.362117    2      1      
iter:   8  21:03:30  -5.46  -4.41  -637.361273    2      1      
iter:   9  21:05:49  -5.64  -4.04  -637.362365    2      1      
iter:  10  21:08:07  -5.87  -4.20  -637.362440    2      1      
iter:  11  21:10:28  -5.97  -4.23  -637.362129    2      1      
iter:  12  21:12:46  -6.24  -4.60  -637.361981    2      1      
iter:  13  21:15:02  -6.75  -4.92  -637.361947    2      1      
iter:  14  21:17:20  -7.05  -5.05  -637.361786    2      1      
iter:  15  21:19:36  -7.21  -4.75  -637.362084    2      1      
iter:  16  21:21:52  -7.48  -4.71  -637.361997    2      1      

Converged after 16 iterations.

Dipole moment: (-56.368637, -47.117479, -0.647266) |e|*Ang

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

Kinetic:       +214.422243
Potential:     -422.443125
External:        +0.000000
XC:            -441.658627
Entropy (-ST):   -1.307361
Local:          +12.971193
--------------------------
Free energy:   -638.015678
Extrapolated:  -637.361997

Fermi level: -5.48170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.39517    0.06583
  0   319     -5.39306    0.06486
  0   320     -5.35252    0.04790
  0   321     -5.26094    0.02201

  1   318     -5.61940    0.35489
  1   319     -5.58240    0.32552
  1   320     -5.56287    0.30777
  1   321     -5.51469    0.25854



Forces in eV/Ang:
  0 O    -0.00047    0.00578    0.78782
  1 Mo    0.00248   -0.00128   -3.09793
  2 Mo   -0.00056    0.00210    2.36362
  3 O     2.46978    0.00210   -0.42250
  4 O    -2.46818    0.00044   -0.42362
  5 O     0.00143    0.01215    2.39072
  6 O    -0.00017    0.00389   -3.05627
  7 Mo   -0.00121   -0.17854    0.01330
  8 Mo   -0.00637    0.04983   -0.48035
  9 O     2.59561    0.02482   -0.18709
 10 O    -2.59370    0.03248   -0.19309
 11 O     0.00027   -0.00212    2.28877
 12 O     0.00257    0.03046    0.02198
 13 Mo    0.03251   -0.15142   -0.06596
 14 Mo   -0.01181    0.03742    0.02934
 15 O     0.02913    0.00744   -0.02356
 16 O    -0.02319    0.01538   -0.01581
 17 O     0.01162   -0.18660   -0.37322
 18 O     0.00767   -0.01605   -0.03205
 19 Mo   -0.01994    0.06800    0.15335
 20 Mo   -0.07169    0.11212    1.56376
 21 O    -0.09432   -0.16921   -0.35032
 22 O     0.09787   -0.06607   -0.14240
 23 O     0.04307    0.01028   -0.16432
 24 O     0.00444    0.00311    0.79584
 25 Mo   -0.00341   -0.03991   -3.11625
 26 Mo    0.00001   -0.00258    2.35987
 27 O     2.47099    0.00028   -0.42660
 28 O    -2.47160   -0.00165   -0.42637
 29 O     0.00063    0.03008    2.36902
 30 O    -0.00045   -0.01590   -3.02254
 31 Mo    0.00358    0.23369    0.09394
 32 Mo    0.00549   -0.02507   -0.41290
 33 O     2.62713   -0.01780   -0.24044
 34 O    -2.63287   -0.01053   -0.24278
 35 O    -0.00043    0.07236    2.22449
 36 O    -0.00144   -0.03655    0.12285
 37 Mo    0.00590    0.10497    0.20011
 38 Mo   -0.00806    0.01332   -0.03591
 39 O    -0.00380   -0.02823   -0.02068
 40 O    -0.00186   -0.03963   -0.01752
 41 O    -0.05079   -0.21950    0.71062
 42 O    -0.00331   -0.01985    0.03574
 43 Mo    0.02890   -0.15624    0.03720
 44 Mo    0.03886    0.04489   -3.11556
 45 O    -0.08694    0.38365    0.08823
 46 O     0.03352    0.45902   -0.05611
 47 O     0.02443   -0.13550    0.11738
 48 O    -0.00331    0.00058    0.79258
 49 Mo   -0.00101    0.00289   -3.11189
 50 Mo   -0.00070    0.00003    2.34866
 51 O     2.46144    0.00091   -0.42682
 52 O    -2.46088   -0.00055   -0.42624
 53 O    -0.00072    0.01719    2.37340
 54 O    -0.00034    0.01269   -3.01981
 55 Mo    0.00430   -0.02534    0.29059
 56 Mo   -0.00402   -0.06948   -0.24938
 57 O     2.61024    0.02168   -0.25123
 58 O    -2.61575    0.02497   -0.25676
 59 O    -0.00415   -0.03237    2.41629
 60 O    -0.00626   -0.02250    0.09721
 61 Mo    0.03111    0.22286   -0.02976
 62 Mo   -0.00732   -0.06795   -0.01440
 63 O    -0.02266    0.00624    0.01377
 64 O     0.02376    0.03193    0.00135
 65 O    -0.00427   -0.00826    0.01120
 66 O     0.00515    0.00243    0.01338
 67 Mo    0.01530    0.39161   -0.03932
 68 Mo    0.05550    0.18834    0.18604
 69 O    -0.03176   -0.35991    0.63039
 70 O    -0.00973   -0.35062    0.56732
 71 O     0.00001   -0.06721   -0.15267
 72 N     0.02473   -0.01064    0.04513
 73 N    -0.00609   -0.01226   -0.02687
 74 O    -0.06131   -0.06710   -0.02490
 75 H    -0.01268   -0.06475    0.04079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.514168    1.570713   24.521051    ( 0.0000,  0.0000,  0.0000)
  73 N      3.774382    1.489567   25.677439    ( 0.0000,  0.0000,  0.0000)
  74 O      3.460387    2.710228   26.525922    ( 0.0000,  0.0000,  0.0000)
  75 H      2.929101    3.297498   25.938360    ( 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  21:35:19  -4.07   +inf  -637.371343    3      1      
iter:   2  21:37:36  -3.34  -2.95  -637.974895    3      1      
iter:   3  21:39:53  -3.64  -2.24  -637.362425    3      1      
iter:   4  21:42:10  -4.36  -3.69  -637.362483    3      1      
iter:   5  21:44:25  -4.79  -4.02  -637.362441    2      1      
iter:   6  21:46:43  -5.07  -4.36  -637.362271    2      1      
iter:   7  21:49:01  -5.43  -4.44  -637.362618    2      1      
iter:   8  21:51:18  -5.62  -4.36  -637.362082    2      1      
iter:   9  21:53:34  -5.92  -4.41  -637.362307    2      1      
iter:  10  21:55:49  -6.04  -4.79  -637.362401    2      1      
iter:  11  21:58:08  -6.26  -4.74  -637.362076    2      1      
iter:  12  22:00:25  -6.58  -4.56  -637.362277    2      1      
iter:  13  22:02:40  -6.88  -4.85  -637.362319    2      1      
iter:  14  22:04:51  -7.12  -4.83  -637.362265    2      1      
iter:  15  22:07:02  -7.44  -5.16  -637.362313    2      1      

Converged after 15 iterations.

Dipole moment: (-56.368392, -47.117964, -0.650060) |e|*Ang

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

Kinetic:       +214.588352
Potential:     -422.583443
External:        +0.000000
XC:            -441.687177
Entropy (-ST):   -1.307450
Local:          +12.973680
--------------------------
Free energy:   -638.016037
Extrapolated:  -637.362313

Fermi level: -5.48419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.39748    0.06575
  0   319     -5.39556    0.06486
  0   320     -5.35523    0.04798
  0   321     -5.26340    0.02201

  1   318     -5.62166    0.35473
  1   319     -5.58490    0.32553
  1   320     -5.56530    0.30771
  1   321     -5.51729    0.25867



Forces in eV/Ang:
  0 O    -0.00048    0.00579    0.78775
  1 Mo    0.00251   -0.00129   -3.09766
  2 Mo   -0.00056    0.00211    2.36433
  3 O     2.47027    0.00215   -0.42226
  4 O    -2.46867    0.00047   -0.42338
  5 O     0.00144    0.01216    2.39086
  6 O    -0.00017    0.00388   -3.05541
  7 Mo   -0.00124   -0.17853    0.01373
  8 Mo   -0.00643    0.04977   -0.47970
  9 O     2.59564    0.02477   -0.18705
 10 O    -2.59366    0.03251   -0.19306
 11 O     0.00026   -0.00215    2.28855
 12 O     0.00259    0.03044    0.02167
 13 Mo    0.03304   -0.15077   -0.06586
 14 Mo   -0.01186    0.03739    0.02874
 15 O     0.02895    0.00756   -0.02415
 16 O    -0.02307    0.01543   -0.01644
 17 O     0.01085   -0.18695   -0.37698
 18 O     0.00769   -0.01608   -0.03242
 19 Mo   -0.02045    0.06824    0.15321
 20 Mo   -0.07026    0.11448    1.55754
 21 O    -0.09292   -0.17124   -0.35269
 22 O     0.09759   -0.06565   -0.14118
 23 O     0.04396    0.01030   -0.16518
 24 O     0.00448    0.00307    0.79573
 25 Mo   -0.00344   -0.03988   -3.11594
 26 Mo    0.00001   -0.00260    2.36059
 27 O     2.47147    0.00026   -0.42636
 28 O    -2.47208   -0.00168   -0.42613
 29 O     0.00063    0.03006    2.36923
 30 O    -0.00045   -0.01597   -3.02164
 31 Mo    0.00360    0.23369    0.09438
 32 Mo    0.00558   -0.02513   -0.41234
 33 O     2.62705   -0.01782   -0.24042
 34 O    -2.63282   -0.01051   -0.24275
 35 O    -0.00041    0.07232    2.22432
 36 O    -0.00145   -0.03654    0.12239
 37 Mo    0.00591    0.10461    0.20014
 38 Mo   -0.00802    0.01329   -0.03611
 39 O    -0.00391   -0.02832   -0.02131
 40 O    -0.00177   -0.03971   -0.01813
 41 O    -0.05086   -0.22022    0.71159
 42 O    -0.00329   -0.01962    0.03524
 43 Mo    0.02808   -0.15658    0.03742
 44 Mo    0.03908    0.04688   -3.11833
 45 O    -0.08519    0.38438    0.08794
 46 O     0.03377    0.45864   -0.05428
 47 O     0.02463   -0.13545    0.11733
 48 O    -0.00334    0.00062    0.79247
 49 Mo   -0.00103    0.00286   -3.11157
 50 Mo   -0.00070    0.00004    2.34941
 51 O     2.46195    0.00090   -0.42657
 52 O    -2.46139   -0.00057   -0.42599
 53 O    -0.00072    0.01724    2.37349
 54 O    -0.00033    0.01278   -3.01889
 55 Mo    0.00430   -0.02533    0.29097
 56 Mo   -0.00405   -0.06940   -0.24903
 57 O     2.61016    0.02167   -0.25120
 58 O    -2.61571    0.02500   -0.25675
 59 O    -0.00417   -0.03234    2.41622
 60 O    -0.00632   -0.02248    0.09680
 61 Mo    0.03121    0.22269   -0.02955
 62 Mo   -0.00732   -0.06784   -0.01460
 63 O    -0.02287    0.00621    0.01311
 64 O     0.02388    0.03205    0.00072
 65 O    -0.00425   -0.00825    0.01126
 66 O     0.00523    0.00220    0.01304
 67 Mo    0.01520    0.39155   -0.03904
 68 Mo    0.05648    0.18811    0.18464
 69 O    -0.03208   -0.35970    0.63016
 70 O    -0.00955   -0.35063    0.56739
 71 O     0.00018   -0.06755   -0.15298
 72 N     0.00338   -0.00859   -0.01718
 73 N     0.01205   -0.01203    0.04577
 74 O    -0.03425   -0.07178   -0.00223
 75 H    -0.02438   -0.06317    0.02403

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.518376    1.569392   24.517036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.780532    1.487335   25.672705    ( 0.0000,  0.0000,  0.0000)
  74 O      3.451413    2.706303   26.526174    ( 0.0000,  0.0000,  0.0000)
  75 H      2.921628    3.296241   25.941045    ( 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  22:20:36  -3.27   +inf  -637.362682    3      1      
iter:   2  22:22:52  -3.72  -3.27  -637.491690    3      1      
iter:   3  22:25:08  -4.03  -2.59  -637.362745    3      1      
iter:   4  22:27:24  -4.43  -3.58  -637.363034    3      1      
iter:   5  22:29:39  -4.64  -4.11  -637.363155    2      1      
iter:   6  22:31:54  -4.75  -4.16  -637.362523    2      1      
iter:   7  22:34:10  -4.86  -4.13  -637.363293    2      1      
iter:   8  22:36:25  -5.31  -4.20  -637.362561    2      1      
iter:   9  22:38:40  -5.51  -4.31  -637.363033    2      1      
iter:  10  22:40:56  -5.73  -4.47  -637.362790    2      1      
iter:  11  22:43:12  -5.89  -4.53  -637.362761    2      1      
iter:  12  22:45:27  -6.25  -4.62  -637.362738    2      1      
iter:  13  22:47:43  -6.44  -4.67  -637.362927    2      1      
iter:  14  22:50:00  -6.62  -4.88  -637.362673    2      1      
iter:  15  22:52:16  -6.99  -4.61  -637.362900    2      1      
iter:  16  22:54:20  -7.21  -5.09  -637.362937    2      1      
iter:  17  22:56:20  -7.33  -4.99  -637.362862    2      1      
iter:  18  22:58:21  -7.37  -5.23  -637.362834    2      1      
iter:  19  23:00:21  -7.74  -5.18  -637.362915    2      1      

Converged after 19 iterations.

Dipole moment: (-56.368247, -47.117899, -0.656519) |e|*Ang

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

Kinetic:       +214.673715
Potential:     -422.664603
External:        +0.000000
XC:            -441.693705
Entropy (-ST):   -1.307259
Local:          +12.975307
--------------------------
Free energy:   -638.016545
Extrapolated:  -637.362915

Fermi level: -5.49046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.40372    0.06573
  0   319     -5.40181    0.06485
  0   320     -5.36142    0.04795
  0   321     -5.26959    0.02199

  1   318     -5.62772    0.35458
  1   319     -5.59112    0.32548
  1   320     -5.57163    0.30776
  1   321     -5.52350    0.25860



Forces in eV/Ang:
  0 O    -0.00051    0.00578    0.78814
  1 Mo    0.00262   -0.00137   -3.09810
  2 Mo   -0.00055    0.00212    2.36390
  3 O     2.47008    0.00216   -0.42232
  4 O    -2.46845    0.00044   -0.42347
  5 O     0.00148    0.01218    2.39055
  6 O    -0.00016    0.00390   -3.05595
  7 Mo   -0.00133   -0.17851    0.01367
  8 Mo   -0.00662    0.04966   -0.47885
  9 O     2.59569    0.02460   -0.18712
 10 O    -2.59353    0.03259   -0.19313
 11 O     0.00025   -0.00214    2.28826
 12 O     0.00262    0.03024    0.02039
 13 Mo    0.03430   -0.14956   -0.06524
 14 Mo   -0.01191    0.03737    0.02866
 15 O     0.02908    0.00765   -0.02436
 16 O    -0.02337    0.01549   -0.01671
 17 O     0.00903   -0.18818   -0.39356
 18 O     0.00786   -0.01612   -0.03237
 19 Mo   -0.02232    0.06792    0.15585
 20 Mo   -0.06373    0.11552    1.54301
 21 O    -0.08955   -0.17696   -0.35856
 22 O     0.09602   -0.06699   -0.13858
 23 O     0.04364    0.00943   -0.16621
 24 O     0.00463    0.00306    0.79610
 25 Mo   -0.00354   -0.03981   -3.11639
 26 Mo   -0.00000   -0.00259    2.36010
 27 O     2.47125    0.00029   -0.42645
 28 O    -2.47189   -0.00169   -0.42621
 29 O     0.00063    0.03006    2.36892
 30 O    -0.00044   -0.01597   -3.02209
 31 Mo    0.00364    0.23369    0.09436
 32 Mo    0.00588   -0.02520   -0.41175
 33 O     2.62691   -0.01785   -0.24050
 34 O    -2.63278   -0.01041   -0.24281
 35 O    -0.00038    0.07233    2.22417
 36 O    -0.00148   -0.03656    0.12129
 37 Mo    0.00586    0.10370    0.20087
 38 Mo   -0.00793    0.01371   -0.03630
 39 O    -0.00361   -0.02849   -0.02148
 40 O    -0.00206   -0.03963   -0.01844
 41 O    -0.05127   -0.22199    0.71481
 42 O    -0.00303   -0.01911    0.03470
 43 Mo    0.02367   -0.15574    0.03894
 44 Mo    0.03998    0.05231   -3.12614
 45 O    -0.07807    0.38805    0.08658
 46 O     0.03380    0.46071   -0.05369
 47 O     0.02513   -0.13538    0.11745
 48 O    -0.00345    0.00063    0.79283
 49 Mo   -0.00106    0.00285   -3.11194
 50 Mo   -0.00071    0.00001    2.34891
 51 O     2.46172    0.00092   -0.42667
 52 O    -2.46115   -0.00060   -0.42609
 53 O    -0.00074    0.01724    2.37330
 54 O    -0.00032    0.01279   -3.01933
 55 Mo    0.00433   -0.02534    0.29096
 56 Mo   -0.00420   -0.06924   -0.24858
 57 O     2.60998    0.02160   -0.25117
 58 O    -2.61563    0.02507   -0.25681
 59 O    -0.00423   -0.03240    2.41612
 60 O    -0.00652   -0.02277    0.09610
 61 Mo    0.03163    0.22232   -0.02892
 62 Mo   -0.00718   -0.06819   -0.01506
 63 O    -0.02289    0.00602    0.01294
 64 O     0.02356    0.03227    0.00052
 65 O    -0.00434   -0.00833    0.01108
 66 O     0.00551    0.00171    0.01274
 67 Mo    0.01513    0.39138   -0.03712
 68 Mo    0.05896    0.18984    0.18587
 69 O    -0.03255   -0.35939    0.63001
 70 O    -0.00960   -0.35077    0.56792
 71 O     0.00009   -0.06786   -0.15277
 72 N    -0.00734   -0.02390    0.04408
 73 N    -0.01540    0.04882    0.05189
 74 O     0.03083   -0.09088    0.03206
 75 H    -0.03540   -0.07143   -0.01170

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.519356    1.568640   24.517065    ( 0.0000,  0.0000,  0.0000)
  73 N      3.781665    1.487635   25.672139    ( 0.0000,  0.0000,  0.0000)
  74 O      3.449762    2.704639   26.526168    ( 0.0000,  0.0000,  0.0000)
  75 H      2.919144    3.295096   25.941526    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:08:32  -4.42   +inf  -637.365310    3      1      
iter:   2  23:10:51  -3.68  -3.10  -637.664766    3      1      
iter:   3  23:13:10  -3.99  -2.39  -637.362803    3      1      
iter:   4  23:15:29  -4.68  -3.96  -637.363068    3      1      
iter:   5  23:17:46  -5.14  -4.14  -637.363085    3      1      
iter:   6  23:20:02  -5.46  -4.46  -637.363117    2      1      
iter:   7  23:22:19  -5.76  -4.75  -637.363300    2      1      
iter:   8  23:24:35  -5.85  -4.57  -637.362630    2      1      
iter:   9  23:26:52  -6.28  -4.21  -637.363097    2      1      
iter:  10  23:29:09  -6.40  -4.86  -637.363164    2      1      
iter:  11  23:31:25  -6.75  -4.67  -637.363173    2      1      
iter:  12  23:33:42  -6.94  -4.92  -637.363010    2      1      
iter:  13  23:35:53  -7.16  -4.83  -637.363182    2      1      
iter:  14  23:38:02  -7.32  -5.01  -637.363136    2      1      
iter:  15  23:40:01  -7.47  -5.35  -637.363130    2      1      

Converged after 15 iterations.

Dipole moment: (-56.368318, -47.118098, -0.655181) |e|*Ang

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

Kinetic:       +214.741069
Potential:     -422.716404
External:        +0.000000
XC:            -441.709026
Entropy (-ST):   -1.307333
Local:          +12.974899
--------------------------
Free energy:   -638.016796
Extrapolated:  -637.363130

Fermi level: -5.48909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.40230    0.06571
  0   319     -5.40047    0.06486
  0   320     -5.36017    0.04800
  0   321     -5.26819    0.02199

  1   318     -5.62622    0.35449
  1   319     -5.58981    0.32555
  1   320     -5.57020    0.30771
  1   321     -5.52219    0.25867



Forces in eV/Ang:
  0 O    -0.00052    0.00578    0.78791
  1 Mo    0.00265   -0.00140   -3.09788
  2 Mo   -0.00056    0.00212    2.36415
  3 O     2.47029    0.00217   -0.42223
  4 O    -2.46865    0.00044   -0.42338
  5 O     0.00148    0.01216    2.39068
  6 O    -0.00016    0.00390   -3.05570
  7 Mo   -0.00135   -0.17850    0.01382
  8 Mo   -0.00666    0.04964   -0.47872
  9 O     2.59584    0.02456   -0.18709
 10 O    -2.59363    0.03261   -0.19310
 11 O     0.00025   -0.00216    2.28841
 12 O     0.00263    0.03015    0.02052
 13 Mo    0.03469   -0.14953   -0.06442
 14 Mo   -0.01190    0.03734    0.02946
 15 O     0.02904    0.00774   -0.02424
 16 O    -0.02335    0.01552   -0.01666
 17 O     0.00854   -0.18750   -0.39348
 18 O     0.00784   -0.01616   -0.03209
 19 Mo   -0.02255    0.06794    0.15389
 20 Mo   -0.06323    0.11569    1.54417
 21 O    -0.08791   -0.17891   -0.36181
 22 O     0.09579   -0.06644   -0.13827
 23 O     0.04479    0.00967   -0.16681
 24 O     0.00466    0.00305    0.79585
 25 Mo   -0.00357   -0.03978   -3.11616
 26 Mo   -0.00000   -0.00259    2.36034
 27 O     2.47145    0.00029   -0.42636
 28 O    -2.47210   -0.00170   -0.42611
 29 O     0.00064    0.03007    2.36907
 30 O    -0.00044   -0.01602   -3.02183
 31 Mo    0.00366    0.23369    0.09451
 32 Mo    0.00592   -0.02524   -0.41167
 33 O     2.62700   -0.01786   -0.24049
 34 O    -2.63291   -0.01039   -0.24278
 35 O    -0.00037    0.07232    2.22440
 36 O    -0.00149   -0.03647    0.12124
 37 Mo    0.00571    0.10367    0.20158
 38 Mo   -0.00787    0.01374   -0.03547
 39 O    -0.00366   -0.02852   -0.02141
 40 O    -0.00204   -0.03974   -0.01830
 41 O    -0.05131   -0.22245    0.71612
 42 O    -0.00311   -0.01907    0.03467
 43 Mo    0.02391   -0.15595    0.03753
 44 Mo    0.03960    0.05256   -3.12568
 45 O    -0.07732    0.38840    0.08585
 46 O     0.03366    0.46040   -0.05293
 47 O     0.02498   -0.13556    0.11758
 48 O    -0.00347    0.00064    0.79258
 49 Mo   -0.00107    0.00284   -3.11171
 50 Mo   -0.00071    0.00001    2.34914
 51 O     2.46193    0.00092   -0.42658
 52 O    -2.46135   -0.00060   -0.42600
 53 O    -0.00075    0.01726    2.37340
 54 O    -0.00032    0.01284   -3.01906
 55 Mo    0.00434   -0.02534    0.29110
 56 Mo   -0.00421   -0.06919   -0.24859
 57 O     2.61007    0.02159   -0.25115
 58 O    -2.61574    0.02509   -0.25680
 59 O    -0.00424   -0.03239    2.41636
 60 O    -0.00658   -0.02276    0.09616
 61 Mo    0.03168    0.22221   -0.02796
 62 Mo   -0.00717   -0.06817   -0.01423
 63 O    -0.02299    0.00598    0.01301
 64 O     0.02363    0.03236    0.00059
 65 O    -0.00435   -0.00847    0.01190
 66 O     0.00562    0.00167    0.01272
 67 Mo    0.01504    0.39138   -0.03886
 68 Mo    0.05961    0.18947    0.18364
 69 O    -0.03286   -0.35931    0.62981
 70 O    -0.00939   -0.35074    0.56772
 71 O     0.00029   -0.06797   -0.15321
 72 N    -0.01909   -0.00775   -0.00867
 73 N     0.00004    0.01772    0.09831
 74 O     0.00746   -0.06265    0.03244
 75 H    -0.02836   -0.08594    0.00004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.523296    1.565354   24.516761    ( 0.0000,  0.0000,  0.0000)
  73 N      3.786729    1.489002   25.671428    ( 0.0000,  0.0000,  0.0000)
  74 O      3.442436    2.697342   26.526246    ( 0.0000,  0.0000,  0.0000)
  75 H      2.907780    3.288854   25.943743    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:50:30  -3.24   +inf  -637.363475    3      1      
iter:   2  23:52:50  -3.85  -3.43  -637.424441    3      1      
iter:   3  23:55:08  -4.18  -2.77  -637.363246    3      1      
iter:   4  23:57:26  -4.48  -3.51  -637.364241    3      1      
iter:   5  23:59:43  -4.67  -3.79  -637.364679    3      1      
iter:   6  00:02:00  -4.84  -4.16  -637.364206    2      1      
iter:   7  00:04:18  -5.00  -4.13  -637.365107    2      1      
iter:   8  00:06:35  -5.10  -4.03  -637.363853    2      1      
iter:   9  00:08:51  -5.47  -4.19  -637.364145    2      1      
iter:  10  00:11:06  -5.71  -4.47  -637.364393    2      1      
iter:  11  00:13:21  -6.02  -4.64  -637.364222    2      1      
iter:  12  00:15:37  -6.08  -4.63  -637.364367    2      1      
iter:  13  00:17:53  -6.35  -4.81  -637.364456    2      1      
iter:  14  00:20:10  -6.66  -4.69  -637.363943    2      1      
iter:  15  00:22:26  -6.79  -4.35  -637.364267    2      1      
iter:  16  00:24:37  -7.07  -5.04  -637.364372    2      1      
iter:  17  00:26:48  -7.33  -5.02  -637.364244    2      1      
iter:  18  00:28:57  -7.62  -4.98  -637.364311    2      1      

Converged after 18 iterations.

Dipole moment: (-56.369542, -47.118208, -0.647365) |e|*Ang

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

Kinetic:       +214.817684
Potential:     -422.766547
External:        +0.000000
XC:            -441.737448
Entropy (-ST):   -1.307266
Local:          +12.975633
--------------------------
Free energy:   -638.017944
Extrapolated:  -637.364311

Fermi level: -5.48135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.39447    0.06567
  0   319     -5.39276    0.06488
  0   320     -5.35251    0.04803
  0   321     -5.26045    0.02199

  1   318     -5.61814    0.35424
  1   319     -5.58206    0.32554
  1   320     -5.56248    0.30773
  1   321     -5.51448    0.25871



Forces in eV/Ang:
  0 O    -0.00054    0.00577    0.78786
  1 Mo    0.00274   -0.00149   -3.09710
  2 Mo   -0.00055    0.00212    2.36492
  3 O     2.47055    0.00219   -0.42201
  4 O    -2.46887    0.00041   -0.42319
  5 O     0.00151    0.01216    2.39075
  6 O    -0.00016    0.00390   -3.05559
  7 Mo   -0.00146   -0.17846    0.01384
  8 Mo   -0.00683    0.04957   -0.47791
  9 O     2.59589    0.02440   -0.18703
 10 O    -2.59353    0.03272   -0.19306
 11 O     0.00022   -0.00216    2.28811
 12 O     0.00265    0.03002    0.01970
 13 Mo    0.03605   -0.14996   -0.06492
 14 Mo   -0.01192    0.03737    0.02903
 15 O     0.02911    0.00802   -0.02440
 16 O    -0.02353    0.01580   -0.01694
 17 O     0.00658   -0.18483   -0.39655
 18 O     0.00788   -0.01619   -0.03238
 19 Mo   -0.02550    0.06725    0.15359
 20 Mo   -0.05396    0.10848    1.55985
 21 O    -0.08302   -0.18476   -0.36996
 22 O     0.09494   -0.06606   -0.13571
 23 O     0.04541    0.00973   -0.16501
 24 O     0.00479    0.00305    0.79575
 25 Mo   -0.00366   -0.03968   -3.11539
 26 Mo   -0.00001   -0.00257    2.36108
 27 O     2.47168    0.00032   -0.42617
 28 O    -2.47237   -0.00171   -0.42590
 29 O     0.00065    0.03006    2.36915
 30 O    -0.00043   -0.01603   -3.02165
 31 Mo    0.00374    0.23365    0.09455
 32 Mo    0.00615   -0.02530   -0.41108
 33 O     2.62690   -0.01793   -0.24043
 34 O    -2.63291   -0.01028   -0.24270
 35 O    -0.00035    0.07233    2.22402
 36 O    -0.00142   -0.03654    0.12042
 37 Mo    0.00528    0.10371    0.20088
 38 Mo   -0.00778    0.01420   -0.03539
 39 O    -0.00348   -0.02888   -0.02163
 40 O    -0.00228   -0.03996   -0.01853
 41 O    -0.05163   -0.22343    0.71806
 42 O    -0.00312   -0.01845    0.03437
 43 Mo    0.02230   -0.15525    0.03582
 44 Mo    0.03910    0.05365   -3.13161
 45 O    -0.07270    0.38880    0.08605
 46 O     0.03118    0.46167   -0.05416
 47 O     0.02563   -0.13727    0.12052
 48 O    -0.00357    0.00066    0.79248
 49 Mo   -0.00109    0.00282   -3.11083
 50 Mo   -0.00072   -0.00001    2.34988
 51 O     2.46214    0.00095   -0.42640
 52 O    -2.46156   -0.00062   -0.42581
 53 O    -0.00078    0.01727    2.37353
 54 O    -0.00031    0.01287   -3.01887
 55 Mo    0.00435   -0.02533    0.29112
 56 Mo   -0.00428   -0.06903   -0.24819
 57 O     2.60992    0.02155   -0.25105
 58 O    -2.61568    0.02515   -0.25676
 59 O    -0.00428   -0.03243    2.41602
 60 O    -0.00691   -0.02259    0.09579
 61 Mo    0.03211    0.22194   -0.02772
 62 Mo   -0.00711   -0.06854   -0.01440
 63 O    -0.02302    0.00575    0.01281
 64 O     0.02344    0.03262    0.00030
 65 O    -0.00447   -0.00910    0.01185
 66 O     0.00607    0.00111    0.01255
 67 Mo    0.01507    0.39210   -0.04323
 68 Mo    0.06269    0.19228    0.18231
 69 O    -0.03253   -0.35894    0.62907
 70 O    -0.01034   -0.35086    0.56749
 71 O     0.00051   -0.06739   -0.15177
 72 N    -0.03619    0.02282   -0.06792
 73 N    -0.00833   -0.01154    0.15665
 74 O    -0.05899   -0.02428    0.03177
 75 H    -0.00071   -0.12930    0.02826

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.523397    1.564696   24.516269    ( 0.0000,  0.0000,  0.0000)
  73 N      3.787425    1.489736   25.674385    ( 0.0000,  0.0000,  0.0000)
  74 O      3.440818    2.695856   26.526186    ( 0.0000,  0.0000,  0.0000)
  75 H      2.904877    3.285416   25.944381    ( 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  00:38:09  -3.88   +inf  -637.376039    3      1      
iter:   2  00:40:28  -3.93  -3.27  -637.464893    3      1      
iter:   3  00:42:46  -4.12  -2.55  -637.368332    3      1      
iter:   4  00:45:05  -4.57  -3.59  -637.367114    3      1      
iter:   5  00:47:24  -5.04  -3.70  -637.364762    3      1      
iter:   6  00:49:43  -5.07  -4.04  -637.365032    2      1      
iter:   7  00:52:06  -5.15  -4.34  -637.364503    2      1      
iter:   8  00:54:26  -5.37  -4.10  -637.365189    2      1      
iter:   9  00:56:49  -5.70  -4.47  -637.365045    2      1      
iter:  10  00:59:08  -5.99  -4.55  -637.364837    2      1      
iter:  11  01:01:27  -5.99  -4.26  -637.365137    2      1      
iter:  12  01:03:46  -6.29  -4.64  -637.365025    2      1      
iter:  13  01:06:06  -6.49  -4.93  -637.364966    2      1      
iter:  14  01:08:28  -6.59  -5.09  -637.365027    2      1      
iter:  15  01:10:49  -6.92  -5.03  -637.364852    2      1      
iter:  16  01:13:07  -7.10  -4.82  -637.364938    2      1      
iter:  17  01:15:10  -7.38  -5.14  -637.364992    2      1      
iter:  18  01:17:11  -7.58  -5.38  -637.364970    2      1      

Converged after 18 iterations.

Dipole moment: (-56.370361, -47.116609, -0.641779) |e|*Ang

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

Kinetic:       +214.471881
Potential:     -422.474676
External:        +0.000000
XC:            -441.685626
Entropy (-ST):   -1.307167
Local:          +12.977035
--------------------------
Free energy:   -638.018553
Extrapolated:  -637.364970

Fermi level: -5.47614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.38935    0.06571
  0   319     -5.38758    0.06489
  0   320     -5.34727    0.04802
  0   321     -5.25519    0.02198

  1   318     -5.61294    0.35425
  1   319     -5.57696    0.32563
  1   320     -5.55726    0.30771
  1   321     -5.50928    0.25871



Forces in eV/Ang:
  0 O    -0.00054    0.00578    0.78739
  1 Mo    0.00276   -0.00150   -3.09767
  2 Mo   -0.00056    0.00213    2.36401
  3 O     2.47055    0.00220   -0.42228
  4 O    -2.46886    0.00040   -0.42347
  5 O     0.00151    0.01215    2.39069
  6 O    -0.00015    0.00391   -3.05593
  7 Mo   -0.00148   -0.17845    0.01398
  8 Mo   -0.00683    0.04960   -0.47770
  9 O     2.59611    0.02437   -0.18694
 10 O    -2.59369    0.03272   -0.19298
 11 O     0.00022   -0.00215    2.28832
 12 O     0.00269    0.02992    0.01977
 13 Mo    0.03616   -0.15074   -0.06456
 14 Mo   -0.01193    0.03731    0.03000
 15 O     0.02935    0.00805   -0.02405
 16 O    -0.02379    0.01584   -0.01660
 17 O     0.00639   -0.18392   -0.39758
 18 O     0.00792   -0.01627   -0.03154
 19 Mo   -0.02556    0.06760    0.15427
 20 Mo   -0.05316    0.10485    1.58197
 21 O    -0.08130   -0.18791   -0.37404
 22 O     0.09362   -0.06757   -0.13722
 23 O     0.04598    0.00993   -0.16534
 24 O     0.00482    0.00304    0.79529
 25 Mo   -0.00369   -0.03969   -3.11597
 26 Mo   -0.00000   -0.00256    2.36016
 27 O     2.47167    0.00033   -0.42644
 28 O    -2.47236   -0.00172   -0.42617
 29 O     0.00065    0.03006    2.36909
 30 O    -0.00044   -0.01603   -3.02198
 31 Mo    0.00376    0.23365    0.09468
 32 Mo    0.00621   -0.02531   -0.41101
 33 O     2.62707   -0.01792   -0.24038
 34 O    -2.63314   -0.01023   -0.24263
 35 O    -0.00032    0.07235    2.22449
 36 O    -0.00149   -0.03658    0.12062
 37 Mo    0.00516    0.10455    0.20108
 38 Mo   -0.00775    0.01439   -0.03487
 39 O    -0.00323   -0.02885   -0.02130
 40 O    -0.00251   -0.03998   -0.01814
 41 O    -0.05187   -0.22318    0.71833
 42 O    -0.00316   -0.01834    0.03452
 43 Mo    0.02176   -0.15579    0.03624
 44 Mo    0.03890    0.05065   -3.12768
 45 O    -0.07132    0.39134    0.08497
 46 O     0.03109    0.46373   -0.05578
 47 O     0.02559   -0.13769    0.12201
 48 O    -0.00360    0.00066    0.79201
 49 Mo   -0.00109    0.00283   -3.11139
 50 Mo   -0.00073   -0.00003    2.34895
 51 O     2.46213    0.00095   -0.42668
 52 O    -2.46155   -0.00063   -0.42609
 53 O    -0.00078    0.01727    2.37348
 54 O    -0.00031    0.01286   -3.01919
 55 Mo    0.00436   -0.02535    0.29129
 56 Mo   -0.00433   -0.06902   -0.24812
 57 O     2.61013    0.02152   -0.25094
 58 O    -2.61590    0.02516   -0.25666
 59 O    -0.00429   -0.03245    2.41645
 60 O    -0.00690   -0.02239    0.09614
 61 Mo    0.03228    0.22181   -0.02729
 62 Mo   -0.00711   -0.06870   -0.01372
 63 O    -0.02284    0.00565    0.01325
 64 O     0.02319    0.03267    0.00073
 65 O    -0.00447   -0.00950    0.01253
 66 O     0.00610    0.00108    0.01280
 67 Mo    0.01502    0.39288   -0.04382
 68 Mo    0.06323    0.19376    0.18325
 69 O    -0.03309   -0.35905    0.63026
 70 O    -0.00996   -0.35103    0.56884
 71 O     0.00062   -0.06777   -0.15119
 72 N     0.00923    0.02085    0.14789
 73 N    -0.04133    0.00168   -0.08539
 74 O    -0.03343   -0.04216    0.04990
 75 H    -0.02228   -0.10600    0.00056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.523671    1.564506   24.518024    ( 0.0000,  0.0000,  0.0000)
  73 N      3.787471    1.490369   25.674743    ( 0.0000,  0.0000,  0.0000)
  74 O      3.439499    2.695020   26.526619    ( 0.0000,  0.0000,  0.0000)
  75 H      2.902344    3.282281   25.944593    ( 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  01:22:23  -4.43   +inf  -637.364998    3      1      
iter:   2  01:24:43  -4.96  -3.81  -637.376668    3      1      
iter:   3  01:27:01  -5.11  -3.22  -637.364036    3      1      
iter:   4  01:29:20  -5.35  -3.52  -637.365604    2      1      
iter:   5  01:31:38  -5.59  -3.86  -637.365940    3      1      
iter:   6  01:33:57  -5.99  -4.25  -637.365554    2      1      
iter:   7  01:36:16  -6.21  -4.59  -637.365921    2      1      
iter:   8  01:38:35  -6.06  -4.32  -637.365481    2      1      
iter:   9  01:40:56  -6.41  -4.82  -637.365484    2      1      
iter:  10  01:43:17  -6.60  -4.86  -637.365642    2      1      
iter:  11  01:45:38  -6.79  -4.64  -637.365500    2      1      
iter:  12  01:47:51  -7.23  -5.10  -637.365613    2      1      
iter:  13  01:49:53  -7.51  -4.99  -637.365502    2      1      

Converged after 13 iterations.

Dipole moment: (-56.370572, -47.117365, -0.641544) |e|*Ang

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

Kinetic:       +214.648511
Potential:     -422.612368
External:        +0.000000
XC:            -441.727218
Entropy (-ST):   -1.307279
Local:          +12.979212
--------------------------
Free energy:   -638.019142
Extrapolated:  -637.365502

Fermi level: -5.47572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.38885    0.06567
  0   319     -5.38717    0.06490
  0   320     -5.34696    0.04806
  0   321     -5.25480    0.02198

  1   318     -5.61240    0.35416
  1   319     -5.57651    0.32560
  1   320     -5.55680    0.30768
  1   321     -5.50893    0.25878



Forces in eV/Ang:
  0 O    -0.00055    0.00577    0.78736
  1 Mo    0.00276   -0.00153   -3.09690
  2 Mo   -0.00056    0.00213    2.36473
  3 O     2.47091    0.00220   -0.42208
  4 O    -2.46922    0.00040   -0.42327
  5 O     0.00151    0.01214    2.39102
  6 O    -0.00016    0.00390   -3.05520
  7 Mo   -0.00149   -0.17845    0.01412
  8 Mo   -0.00685    0.04956   -0.47762
  9 O     2.59597    0.02438   -0.18682
 10 O    -2.59356    0.03276   -0.19287
 11 O     0.00022   -0.00217    2.28824
 12 O     0.00268    0.02994    0.01981
 13 Mo    0.03627   -0.15087   -0.06488
 14 Mo   -0.01190    0.03732    0.02972
 15 O     0.02922    0.00818   -0.02400
 16 O    -0.02367    0.01592   -0.01660
 17 O     0.00605   -0.18363   -0.39186
 18 O     0.00789   -0.01632   -0.03190
 19 Mo   -0.02622    0.06740    0.15310
 20 Mo   -0.05218    0.10664    1.59214
 21 O    -0.08131   -0.18697   -0.37249
 22 O     0.09462   -0.06568   -0.13542
 23 O     0.04585    0.00993   -0.16556
 24 O     0.00483    0.00304    0.79522
 25 Mo   -0.00369   -0.03963   -3.11519
 26 Mo   -0.00000   -0.00256    2.36088
 27 O     2.47203    0.00033   -0.42625
 28 O    -2.47272   -0.00171   -0.42598
 29 O     0.00066    0.03005    2.36939
 30 O    -0.00044   -0.01605   -3.02125
 31 Mo    0.00377    0.23365    0.09482
 32 Mo    0.00620   -0.02532   -0.41088
 33 O     2.62694   -0.01796   -0.24025
 34 O    -2.63300   -0.01025   -0.24250
 35 O    -0.00033    0.07235    2.22428
 36 O    -0.00148   -0.03660    0.12053
 37 Mo    0.00512    0.10479    0.20052
 38 Mo   -0.00775    0.01439   -0.03475
 39 O    -0.00337   -0.02899   -0.02132
 40 O    -0.00243   -0.04016   -0.01812
 41 O    -0.05181   -0.22362    0.71787
 42 O    -0.00327   -0.01845    0.03439
 43 Mo    0.02254   -0.15576    0.03509
 44 Mo    0.03844    0.05068   -3.12741
 45 O    -0.07265    0.38909    0.08699
 46 O     0.03092    0.46203   -0.05394
 47 O     0.02544   -0.13772    0.12199
 48 O    -0.00360    0.00067    0.79196
 49 Mo   -0.00109    0.00280   -3.11062
 50 Mo   -0.00073   -0.00003    2.34968
 51 O     2.46248    0.00095   -0.42649
 52 O    -2.46190   -0.00063   -0.42589
 53 O    -0.00078    0.01729    2.37377
 54 O    -0.00030    0.01288   -3.01846
 55 Mo    0.00436   -0.02534    0.29141
 56 Mo   -0.00430   -0.06899   -0.24803
 57 O     2.61000    0.02153   -0.25083
 58 O    -2.61577    0.02517   -0.25654
 59 O    -0.00429   -0.03245    2.41628
 60 O    -0.00691   -0.02240    0.09610
 61 Mo    0.03227    0.22185   -0.02731
 62 Mo   -0.00712   -0.06864   -0.01370
 63 O    -0.02293    0.00567    0.01311
 64 O     0.02332    0.03272    0.00058
 65 O    -0.00449   -0.00956    0.01219
 66 O     0.00619    0.00120    0.01268
 67 Mo    0.01483    0.39275   -0.04484
 68 Mo    0.06367    0.19370    0.18252
 69 O    -0.03285   -0.35883    0.63040
 70 O    -0.01007   -0.35092    0.56884
 71 O     0.00048   -0.06753   -0.15125
 72 N    -0.01211    0.03020    0.01966
 73 N    -0.00143   -0.02510    0.02340
 74 O    -0.02521   -0.04432    0.07131
 75 H    -0.03980   -0.08758   -0.00897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.524860    1.563366   24.522939    ( 0.0000,  0.0000,  0.0000)
  73 N      3.789587    1.493074   25.680522    ( 0.0000,  0.0000,  0.0000)
  74 O      3.432028    2.689555   26.529518    ( 0.0000,  0.0000,  0.0000)
  75 H      2.886951    3.265528   25.945670    ( 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  01:57:40  -3.07   +inf  -637.383486    3      1      
iter:   2  02:00:01  -3.52  -3.11  -637.575711    3      1      
iter:   3  02:02:21  -3.85  -2.40  -637.368625    3      1      
iter:   4  02:04:40  -4.36  -3.90  -637.368365    3      1      
iter:   5  02:06:58  -4.57  -3.93  -637.367762    3      1      
iter:   6  02:09:16  -4.63  -3.67  -637.367855    3      1      
iter:   7  02:11:31  -5.06  -4.14  -637.367861    2      1      
iter:   8  02:13:49  -5.14  -4.23  -637.366367    2      1      
iter:   9  02:16:06  -5.40  -3.74  -637.368072    2      1      
iter:  10  02:18:23  -5.57  -4.14  -637.367604    2      1      
iter:  11  02:20:41  -5.81  -4.54  -637.367296    2      1      
iter:  12  02:22:59  -6.09  -4.39  -637.367495    2      1      
iter:  13  02:25:18  -6.45  -4.69  -637.367599    2      1      
iter:  14  02:27:37  -6.63  -4.74  -637.367260    2      1      
iter:  15  02:29:55  -6.69  -4.44  -637.367643    2      1      
iter:  16  02:32:14  -7.08  -4.82  -637.367603    2      1      
iter:  17  02:34:32  -7.38  -4.92  -637.367522    2      1      
iter:  18  02:36:50  -7.55  -5.25  -637.367600    2      1      

Converged after 18 iterations.

Dipole moment: (-56.372514, -47.117683, -0.633198) |e|*Ang

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

Kinetic:       +214.543331
Potential:     -422.497318
External:        +0.000000
XC:            -441.738512
Entropy (-ST):   -1.307060
Local:          +12.978429
--------------------------
Free energy:   -638.021130
Extrapolated:  -637.367600

Fermi level: -5.46812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.38139    0.06574
  0   319     -5.37956    0.06489
  0   320     -5.33900    0.04792
  0   321     -5.24714    0.02197

  1   318     -5.60475    0.35413
  1   319     -5.56874    0.32546
  1   320     -5.54930    0.30778
  1   321     -5.50113    0.25857



Forces in eV/Ang:
  0 O    -0.00056    0.00576    0.78740
  1 Mo    0.00279   -0.00165   -3.09765
  2 Mo   -0.00056    0.00212    2.36370
  3 O     2.47021    0.00218   -0.42234
  4 O    -2.46850    0.00035   -0.42355
  5 O     0.00153    0.01214    2.39062
  6 O    -0.00015    0.00392   -3.05574
  7 Mo   -0.00156   -0.17848    0.01376
  8 Mo   -0.00694    0.04950   -0.47784
  9 O     2.59593    0.02434   -0.18700
 10 O    -2.59344    0.03285   -0.19308
 11 O     0.00021   -0.00215    2.28837
 12 O     0.00269    0.03003    0.01949
 13 Mo    0.03697   -0.15245   -0.06715
 14 Mo   -0.01187    0.03743    0.02880
 15 O     0.02947    0.00854   -0.02395
 16 O    -0.02401    0.01631   -0.01662
 17 O     0.00509   -0.18193   -0.37599
 18 O     0.00778   -0.01652   -0.03213
 19 Mo   -0.02799    0.06718    0.15315
 20 Mo   -0.04658    0.10578    1.63488
 21 O    -0.07843   -0.18810   -0.37696
 22 O     0.09455   -0.06264   -0.13344
 23 O     0.04805    0.01115   -0.16256
 24 O     0.00489    0.00306    0.79516
 25 Mo   -0.00372   -0.03944   -3.11592
 26 Mo    0.00000   -0.00255    2.35986
 27 O     2.47132    0.00037   -0.42651
 28 O    -2.47203   -0.00171   -0.42623
 29 O     0.00065    0.03002    2.36898
 30 O    -0.00044   -0.01603   -3.02182
 31 Mo    0.00383    0.23368    0.09450
 32 Mo    0.00630   -0.02529   -0.41114
 33 O     2.62685   -0.01803   -0.24046
 34 O    -2.63296   -0.01021   -0.24268
 35 O    -0.00030    0.07236    2.22446
 36 O    -0.00144   -0.03699    0.12030
 37 Mo    0.00484    0.10706    0.19739
 38 Mo   -0.00768    0.01481   -0.03538
 39 O    -0.00307   -0.02938   -0.02133
 40 O    -0.00287   -0.04054   -0.01802
 41 O    -0.05210   -0.22414    0.71820
 42 O    -0.00354   -0.01781    0.03432
 43 Mo    0.02433   -0.15587    0.03473
 44 Mo    0.03650    0.04522   -3.12332
 45 O    -0.07208    0.38550    0.08904
 46 O     0.02730    0.46053   -0.05555
 47 O     0.02666   -0.13954    0.12555
 48 O    -0.00365    0.00067    0.79193
 49 Mo   -0.00111    0.00273   -3.11130
 50 Mo   -0.00074   -0.00004    2.34866
 51 O     2.46173    0.00098   -0.42678
 52 O    -2.46115   -0.00064   -0.42617
 53 O    -0.00080    0.01734    2.37332
 54 O    -0.00029    0.01285   -3.01904
 55 Mo    0.00438   -0.02534    0.29119
 56 Mo   -0.00430   -0.06895   -0.24837
 57 O     2.60990    0.02151   -0.25104
 58 O    -2.61574    0.02518   -0.25677
 59 O    -0.00430   -0.03248    2.41652
 60 O    -0.00710   -0.02208    0.09618
 61 Mo    0.03255    0.22186   -0.02778
 62 Mo   -0.00712   -0.06906   -0.01467
 63 O    -0.02269    0.00542    0.01312
 64 O     0.02304    0.03282    0.00052
 65 O    -0.00455   -0.01036    0.01285
 66 O     0.00646    0.00061    0.01296
 67 Mo    0.01501    0.39358   -0.04792
 68 Mo    0.06558    0.19555    0.18263
 69 O    -0.03272   -0.35869    0.62930
 70 O    -0.01033   -0.35134    0.56814
 71 O     0.00106   -0.06686   -0.14974
 72 N    -0.03792    0.05915   -0.04839
 73 N     0.01576   -0.08832   -0.02426
 74 O     0.00068   -0.05431    0.08565
 75 H    -0.07218   -0.03283   -0.02096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.525939    1.563182   24.524658    ( 0.0000,  0.0000,  0.0000)
  73 N      3.791455    1.493073   25.680217    ( 0.0000,  0.0000,  0.0000)
  74 O      3.427458    2.686591   26.531136    ( 0.0000,  0.0000,  0.0000)
  75 H      2.878636    3.258693   25.946421    ( 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  -3.63   +inf  -637.382600    3      1      
iter:   2  02:47:16  -3.22  -2.88  -638.156971    3      1      
iter:   3  02:49:39  -3.55  -2.17  -637.368013    3      1      
iter:   4  02:52:02  -4.31  -3.86  -637.368487    3      1      
iter:   5  02:54:24  -4.63  -4.03  -637.368378    3      1      
iter:   6  02:56:45  -4.94  -4.06  -637.368199    3      1      
iter:   7  02:59:04  -5.22  -4.14  -637.368782    2      1      
iter:   8  03:01:24  -5.33  -4.16  -637.367679    2      1      
iter:   9  03:03:43  -5.60  -4.09  -637.368167    2      1      
iter:  10  03:06:01  -5.85  -4.54  -637.368456    2      1      
iter:  11  03:08:21  -6.10  -4.51  -637.368025    2      1      
iter:  12  03:10:40  -6.35  -4.51  -637.368258    2      1      
iter:  13  03:13:02  -6.53  -4.85  -637.368145    2      1      
iter:  14  03:15:21  -6.84  -4.74  -637.368219    2      1      
iter:  15  03:17:39  -7.23  -4.91  -637.368315    2      1      
iter:  16  03:19:57  -7.57  -4.90  -637.368269    2      1      

Converged after 16 iterations.

Dipole moment: (-56.373257, -47.118851, -0.634694) |e|*Ang

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

Kinetic:       +214.692558
Potential:     -422.616187
External:        +0.000000
XC:            -441.769047
Entropy (-ST):   -1.307184
Local:          +12.977999
--------------------------
Free energy:   -638.021861
Extrapolated:  -637.368269

Fermi level: -5.46948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.38270    0.06571
  0   319     -5.38095    0.06490
  0   320     -5.34052    0.04798
  0   321     -5.24846    0.02196

  1   318     -5.60590    0.35397
  1   319     -5.57018    0.32552
  1   320     -5.55057    0.30769
  1   321     -5.50261    0.25869



Forces in eV/Ang:
  0 O    -0.00057    0.00576    0.78730
  1 Mo    0.00282   -0.00172   -3.09780
  2 Mo   -0.00056    0.00214    2.36404
  3 O     2.47051    0.00221   -0.42232
  4 O    -2.46878    0.00036   -0.42354
  5 O     0.00154    0.01213    2.39047
  6 O    -0.00015    0.00392   -3.05554
  7 Mo   -0.00160   -0.17845    0.01369
  8 Mo   -0.00700    0.04944   -0.47760
  9 O     2.59611    0.02429   -0.18713
 10 O    -2.59355    0.03290   -0.19323
 11 O     0.00020   -0.00215    2.28833
 12 O     0.00269    0.03006    0.01937
 13 Mo    0.03752   -0.15202   -0.06705
 14 Mo   -0.01187    0.03749    0.02893
 15 O     0.02951    0.00877   -0.02412
 16 O    -0.02410    0.01646   -0.01690
 17 O     0.00464   -0.18252   -0.37208
 18 O     0.00779   -0.01659   -0.03203
 19 Mo   -0.02936    0.06708    0.15280
 20 Mo   -0.04440    0.10944    1.64049
 21 O    -0.07783   -0.18832   -0.37616
 22 O     0.09526   -0.06071   -0.13044
 23 O     0.04742    0.01089   -0.16352
 24 O     0.00493    0.00303    0.79498
 25 Mo   -0.00374   -0.03933   -3.11601
 26 Mo    0.00001   -0.00257    2.36022
 27 O     2.47159    0.00038   -0.42649
 28 O    -2.47232   -0.00173   -0.42621
 29 O     0.00066    0.03001    2.36893
 30 O    -0.00044   -0.01610   -3.02157
 31 Mo    0.00385    0.23366    0.09442
 32 Mo    0.00637   -0.02534   -0.41090
 33 O     2.62693   -0.01806   -0.24061
 34 O    -2.63306   -0.01019   -0.24283
 35 O    -0.00030    0.07235    2.22446
 36 O    -0.00145   -0.03700    0.11995
 37 Mo    0.00473    0.10741    0.19701
 38 Mo   -0.00762    0.01477   -0.03486
 39 O    -0.00303   -0.02960   -0.02159
 40 O    -0.00297   -0.04080   -0.01827
 41 O    -0.05225   -0.22531    0.71947
 42 O    -0.00361   -0.01760    0.03408
 43 Mo    0.02423   -0.15639    0.03386
 44 Mo    0.03637    0.04642   -3.12211
 45 O    -0.07158    0.38364    0.09126
 46 O     0.02621    0.45915   -0.05444
 47 O     0.02600   -0.13903    0.12520
 48 O    -0.00367    0.00070    0.79178
 49 Mo   -0.00112    0.00266   -3.11138
 50 Mo   -0.00074   -0.00003    2.34904
 51 O     2.46203    0.00097   -0.42677
 52 O    -2.46144   -0.00066   -0.42616
 53 O    -0.00080    0.01739    2.37313
 54 O    -0.00028    0.01292   -3.01876
 55 Mo    0.00438   -0.02534    0.29103
 56 Mo   -0.00429   -0.06888   -0.24837
 57 O     2.61000    0.02149   -0.25119
 58 O    -2.61588    0.02519   -0.25693
 59 O    -0.00431   -0.03249    2.41660
 60 O    -0.00715   -0.02221    0.09591
 61 Mo    0.03268    0.22180   -0.02719
 62 Mo   -0.00716   -0.06901   -0.01428
 63 O    -0.02268    0.00536    0.01279
 64 O     0.02301    0.03296    0.00013
 65 O    -0.00456   -0.01055    0.01336
 66 O     0.00663    0.00043    0.01292
 67 Mo    0.01440    0.39347   -0.04778
 68 Mo    0.06682    0.19564    0.18206
 69 O    -0.03332   -0.35839    0.62957
 70 O    -0.00965   -0.35131    0.56827
 71 O     0.00086   -0.06713   -0.14999
 72 N    -0.06901    0.06451   -0.20391
 73 N     0.05902   -0.10728    0.09402
 74 O     0.00176   -0.01758    0.08033
 75 H    -0.06990   -0.03840   -0.00187

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.527501    1.564120   24.525078    ( 0.0000,  0.0000,  0.0000)
  73 N      3.797923    1.490878   25.680629    ( 0.0000,  0.0000,  0.0000)
  74 O      3.414604    2.679447   26.536879    ( 0.0000,  0.0000,  0.0000)
  75 H      2.854637    3.239122   25.948779    ( 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  03:25:11  -2.80   +inf  -637.381709    3      1      
iter:   2  03:27:31  -3.52  -3.26  -637.411850    3      1      
iter:   3  03:29:51  -3.86  -2.71  -637.392266    3      1      
iter:   4  03:32:10  -4.18  -3.04  -637.374956    3      1      
iter:   5  03:34:30  -4.31  -3.54  -637.371118    3      1      
iter:   6  03:36:49  -4.49  -3.70  -637.372087    2      1      
iter:   7  03:39:07  -4.69  -3.91  -637.370217    2      1      
iter:   8  03:41:25  -4.61  -3.66  -637.371948    3      1      
iter:   9  03:43:44  -4.99  -4.05  -637.371749    2      1      
iter:  10  03:46:04  -5.23  -4.13  -637.371128    3      1      
iter:  11  03:48:24  -5.41  -3.96  -637.371322    3      1      
iter:  12  03:50:44  -5.78  -4.65  -637.371098    2      1      
iter:  13  03:53:01  -6.11  -4.49  -637.371518    2      1      
iter:  14  03:55:19  -6.32  -4.42  -637.371096    2      1      
iter:  15  03:57:39  -6.58  -4.54  -637.371411    2      1      
iter:  16  03:59:57  -6.91  -4.63  -637.371287    2      1      
iter:  17  04:02:15  -7.08  -5.07  -637.371310    2      1      
iter:  18  04:04:35  -7.30  -4.89  -637.371389    2      1      
iter:  19  04:06:53  -7.72  -4.86  -637.371284    2      1      

Converged after 19 iterations.

Dipole moment: (-56.375337, -47.118919, -0.643016) |e|*Ang

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

Kinetic:       +214.400903
Potential:     -422.401699
External:        +0.000000
XC:            -441.694831
Entropy (-ST):   -1.307121
Local:          +12.977904
--------------------------
Free energy:   -638.024844
Extrapolated:  -637.371284

Fermi level: -5.47740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.39052    0.06567
  0   319     -5.38885    0.06490
  0   320     -5.34854    0.04802
  0   321     -5.25620    0.02193

  1   318     -5.61338    0.35365
  1   319     -5.57815    0.32557
  1   320     -5.55839    0.30759
  1   321     -5.51061    0.25879



Forces in eV/Ang:
  0 O    -0.00059    0.00573    0.78760
  1 Mo    0.00290   -0.00189   -3.09813
  2 Mo   -0.00057    0.00215    2.36385
  3 O     2.47065    0.00222   -0.42223
  4 O    -2.46889    0.00033   -0.42348
  5 O     0.00155    0.01210    2.39096
  6 O    -0.00014    0.00393   -3.05555
  7 Mo   -0.00169   -0.17841    0.01401
  8 Mo   -0.00713    0.04926   -0.47644
  9 O     2.59635    0.02417   -0.18693
 10 O    -2.59364    0.03299   -0.19305
 11 O     0.00020   -0.00216    2.28832
 12 O     0.00270    0.02977    0.01844
 13 Mo    0.03859   -0.15095   -0.06725
 14 Mo   -0.01190    0.03755    0.02943
 15 O     0.02961    0.00915   -0.02375
 16 O    -0.02440    0.01683   -0.01657
 17 O     0.00464   -0.18664   -0.37536
 18 O     0.00782   -0.01704   -0.03177
 19 Mo   -0.03035    0.06639    0.15479
 20 Mo   -0.04286    0.11992    1.65418
 21 O    -0.07618   -0.19098   -0.37936
 22 O     0.09400   -0.06002   -0.12757
 23 O     0.04898    0.01112   -0.16570
 24 O     0.00505    0.00304    0.79512
 25 Mo   -0.00381   -0.03908   -3.11630
 26 Mo   -0.00000   -0.00255    2.35997
 27 O     2.47172    0.00041   -0.42643
 28 O    -2.47248   -0.00174   -0.42614
 29 O     0.00066    0.02997    2.36939
 30 O    -0.00044   -0.01613   -3.02149
 31 Mo    0.00389    0.23362    0.09479
 32 Mo    0.00663   -0.02538   -0.41013
 33 O     2.62700   -0.01814   -0.24042
 34 O    -2.63321   -0.01014   -0.24260
 35 O    -0.00025    0.07237    2.22462
 36 O    -0.00148   -0.03730    0.11915
 37 Mo    0.00457    0.10917    0.19569
 38 Mo   -0.00753    0.01523   -0.03409
 39 O    -0.00280   -0.03010   -0.02128
 40 O    -0.00324   -0.04116   -0.01793
 41 O    -0.05261   -0.22817    0.72345
 42 O    -0.00371   -0.01692    0.03313
 43 Mo    0.02257   -0.15629    0.03488
 44 Mo    0.03563    0.04672   -3.12481
 45 O    -0.06582    0.38393    0.09117
 46 O     0.02262    0.46000   -0.05748
 47 O     0.02738   -0.13858    0.12466
 48 O    -0.00376    0.00074    0.79197
 49 Mo   -0.00115    0.00254   -3.11159
 50 Mo   -0.00075   -0.00006    2.34879
 51 O     2.46214    0.00100   -0.42673
 52 O    -2.46154   -0.00069   -0.42611
 53 O    -0.00082    0.01749    2.37375
 54 O    -0.00028    0.01295   -3.01868
 55 Mo    0.00443   -0.02533    0.29144
 56 Mo   -0.00440   -0.06872   -0.24758
 57 O     2.61006    0.02144   -0.25094
 58 O    -2.61606    0.02527   -0.25674
 59 O    -0.00434   -0.03255    2.41685
 60 O    -0.00733   -0.02265    0.09553
 61 Mo    0.03322    0.22127   -0.02585
 62 Mo   -0.00708   -0.06934   -0.01405
 63 O    -0.02272    0.00514    0.01288
 64 O     0.02284    0.03322    0.00020
 65 O    -0.00468   -0.01107    0.01462
 66 O     0.00683   -0.00013    0.01266
 67 Mo    0.01406    0.39341   -0.04617
 68 Mo    0.06897    0.19734    0.18120
 69 O    -0.03448   -0.35789    0.62860
 70 O    -0.00854   -0.35155    0.56807
 71 O     0.00108   -0.06785   -0.15164
 72 N    -0.04517    0.02781   -0.09938
 73 N    -0.00697   -0.04842   -0.00248
 74 O    -0.01652   -0.01624    0.01207
 75 H    -0.03207   -0.05132    0.04891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.524674    1.566148   24.525443    ( 0.0000,  0.0000,  0.0000)
  73 N      3.795532    1.489825   25.681417    ( 0.0000,  0.0000,  0.0000)
  74 O      3.417403    2.681530   26.537749    ( 0.0000,  0.0000,  0.0000)
  75 H      2.855347    3.237652   25.948271    ( 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  -4.04   +inf  -637.375471    3      1      
iter:   2  04:19:13  -4.35  -3.54  -637.387137    3      1      
iter:   3  04:21:32  -4.56  -2.87  -637.374585    3      1      
iter:   4  04:23:54  -4.92  -3.58  -637.372175    3      1      
iter:   5  04:26:17  -5.24  -3.99  -637.370999    3      1      
iter:   6  04:28:39  -5.49  -4.27  -637.371280    2      1      
iter:   7  04:31:00  -5.77  -4.57  -637.370961    2      1      
iter:   8  04:33:22  -5.89  -4.32  -637.371381    2      1      
iter:   9  04:35:42  -6.09  -4.70  -637.371385    2      1      
iter:  10  04:38:04  -6.31  -4.69  -637.371140    2      1      
iter:  11  04:40:25  -6.49  -4.51  -637.371246    2      1      
iter:  12  04:42:44  -6.76  -5.11  -637.371250    1      1      
iter:  13  04:45:06  -6.90  -5.27  -637.371257    2      1      
iter:  14  04:47:29  -7.16  -5.34  -637.371323    2      1      
iter:  15  04:49:50  -7.51  -5.18  -637.371232    2      1      

Converged after 15 iterations.

Dipole moment: (-56.375589, -47.119112, -0.645883) |e|*Ang

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

Kinetic:       +214.280468
Potential:     -422.310705
External:        +0.000000
XC:            -441.665156
Entropy (-ST):   -1.307231
Local:          +12.977777
--------------------------
Free energy:   -638.024847
Extrapolated:  -637.371232

Fermi level: -5.47990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.39299    0.06565
  0   319     -5.39135    0.06490
  0   320     -5.35116    0.04807
  0   321     -5.25874    0.02194

  1   318     -5.61592    0.35368
  1   319     -5.58071    0.32562
  1   320     -5.56082    0.30753
  1   321     -5.51320    0.25888



Forces in eV/Ang:
  0 O    -0.00057    0.00573    0.78778
  1 Mo    0.00286   -0.00185   -3.09750
  2 Mo   -0.00057    0.00215    2.36472
  3 O     2.47095    0.00221   -0.42199
  4 O    -2.46920    0.00034   -0.42323
  5 O     0.00153    0.01209    2.39109
  6 O    -0.00014    0.00393   -3.05559
  7 Mo   -0.00165   -0.17843    0.01407
  8 Mo   -0.00703    0.04928   -0.47658
  9 O     2.59631    0.02424   -0.18689
 10 O    -2.59369    0.03293   -0.19301
 11 O     0.00021   -0.00216    2.28834
 12 O     0.00269    0.02975    0.01883
 13 Mo    0.03785   -0.15059   -0.06736
 14 Mo   -0.01190    0.03756    0.02932
 15 O     0.02950    0.00897   -0.02371
 16 O    -0.02429    0.01672   -0.01649
 17 O     0.00630   -0.18880   -0.37392
 18 O     0.00786   -0.01711   -0.03178
 19 Mo   -0.02864    0.06646    0.15524
 20 Mo   -0.04767    0.12349    1.65135
 21 O    -0.08015   -0.18680   -0.37457
 22 O     0.09464   -0.06050   -0.12877
 23 O     0.04782    0.01153   -0.16615
 24 O     0.00499    0.00303    0.79532
 25 Mo   -0.00377   -0.03911   -3.11565
 26 Mo   -0.00000   -0.00255    2.36086
 27 O     2.47202    0.00040   -0.42618
 28 O    -2.47277   -0.00174   -0.42590
 29 O     0.00065    0.02997    2.36951
 30 O    -0.00044   -0.01613   -3.02155
 31 Mo    0.00385    0.23363    0.09486
 32 Mo    0.00654   -0.02535   -0.41024
 33 O     2.62705   -0.01811   -0.24037
 34 O    -2.63319   -0.01017   -0.24257
 35 O    -0.00025    0.07237    2.22460
 36 O    -0.00149   -0.03730    0.11957
 37 Mo    0.00472    0.10965    0.19549
 38 Mo   -0.00759    0.01517   -0.03409
 39 O    -0.00292   -0.03000   -0.02120
 40 O    -0.00306   -0.04108   -0.01786
 41 O    -0.05251   -0.22784    0.72262
 42 O    -0.00372   -0.01706    0.03322
 43 Mo    0.02284   -0.15632    0.03624
 44 Mo    0.03604    0.04607   -3.12093
 45 O    -0.06800    0.38326    0.09244
 46 O     0.02236    0.46045   -0.06020
 47 O     0.02686   -0.13792    0.12404
 48 O    -0.00371    0.00074    0.79217
 49 Mo   -0.00114    0.00253   -3.11098
 50 Mo   -0.00074   -0.00006    2.34969
 51 O     2.46244    0.00099   -0.42647
 52 O    -2.46185   -0.00068   -0.42585
 53 O    -0.00081    0.01749    2.37389
 54 O    -0.00029    0.01294   -3.01876
 55 Mo    0.00443   -0.02533    0.29153
 56 Mo   -0.00436   -0.06878   -0.24757
 57 O     2.61012    0.02145   -0.25093
 58 O    -2.61609    0.02524   -0.25669
 59 O    -0.00431   -0.03253    2.41681
 60 O    -0.00722   -0.02280    0.09572
 61 Mo    0.03315    0.22129   -0.02597
 62 Mo   -0.00710   -0.06932   -0.01394
 63 O    -0.02285    0.00525    0.01289
 64 O     0.02309    0.03315    0.00021
 65 O    -0.00472   -0.01097    0.01483
 66 O     0.00661    0.00005    0.01255
 67 Mo    0.01398    0.39295   -0.04377
 68 Mo    0.06728    0.19662    0.18201
 69 O    -0.03481   -0.35838    0.62869
 70 O    -0.00795   -0.35158    0.56781
 71 O     0.00097   -0.06815   -0.15251
 72 N    -0.00366    0.00376   -0.03204
 73 N    -0.00580   -0.02084   -0.05729
 74 O    -0.04251   -0.04365    0.00344
 75 H    -0.02717   -0.04116    0.06110

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.523612    1.567705   24.524519    ( 0.0000,  0.0000,  0.0000)
  73 N      3.796688    1.487596   25.679896    ( 0.0000,  0.0000,  0.0000)
  74 O      3.413239    2.679542   26.540010    ( 0.0000,  0.0000,  0.0000)
  75 H      2.845562    3.229315   25.950387    ( 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  04:58:24  -3.57   +inf  -637.389037    3      1      
iter:   2  05:00:45  -3.63  -3.12  -637.591321    3      1      
iter:   3  05:03:05  -3.98  -2.39  -637.374431    3      1      
iter:   4  05:05:27  -4.55  -3.67  -637.374120    3      1      
iter:   5  05:07:48  -4.96  -3.79  -637.372214    3      1      
iter:   6  05:10:10  -5.20  -4.15  -637.372343    2      1      
iter:   7  05:12:30  -5.34  -4.30  -637.372101    2      1      
iter:   8  05:14:50  -5.29  -4.30  -637.372801    2      1      
iter:   9  05:17:11  -5.70  -4.25  -637.372440    2      1      
iter:  10  05:19:32  -6.05  -4.51  -637.372032    3      1      
iter:  11  05:21:54  -6.29  -4.27  -637.372368    2      1      
iter:  12  05:24:16  -6.62  -4.90  -637.372253    2      1      
iter:  13  05:26:36  -6.88  -4.84  -637.372270    2      1      
iter:  14  05:28:55  -7.03  -4.93  -637.372347    2      1      
iter:  15  05:31:14  -7.50  -5.23  -637.372203    2      1      

Converged after 15 iterations.

Dipole moment: (-56.376437, -47.119678, -0.652467) |e|*Ang

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

Kinetic:       +214.242085
Potential:     -422.292845
External:        +0.000000
XC:            -441.644996
Entropy (-ST):   -1.307362
Local:          +12.977234
--------------------------
Free energy:   -638.025883
Extrapolated:  -637.372203

Fermi level: -5.48594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.39886    0.06558
  0   319     -5.39738    0.06490
  0   320     -5.35752    0.04819
  0   321     -5.26472    0.02193

  1   318     -5.62169    0.35349
  1   319     -5.58686    0.32572
  1   320     -5.56673    0.30741
  1   321     -5.51942    0.25908



Forces in eV/Ang:
  0 O    -0.00057    0.00570    0.78771
  1 Mo    0.00288   -0.00190   -3.09726
  2 Mo   -0.00058    0.00214    2.36528
  3 O     2.47148    0.00219   -0.42181
  4 O    -2.46973    0.00030   -0.42306
  5 O     0.00153    0.01207    2.39147
  6 O    -0.00014    0.00392   -3.05518
  7 Mo   -0.00166   -0.17841    0.01465
  8 Mo   -0.00704    0.04918   -0.47563
  9 O     2.59642    0.02421   -0.18661
 10 O    -2.59375    0.03294   -0.19273
 11 O     0.00022   -0.00216    2.28820
 12 O     0.00269    0.02957    0.01855
 13 Mo    0.03798   -0.14947   -0.06682
 14 Mo   -0.01192    0.03752    0.02978
 15 O     0.02934    0.00900   -0.02364
 16 O    -0.02420    0.01676   -0.01638
 17 O     0.00735   -0.19213   -0.37976
 18 O     0.00782   -0.01735   -0.03184
 19 Mo   -0.02734    0.06598    0.15596
 20 Mo   -0.05331    0.13178    1.64387
 21 O    -0.08127   -0.18666   -0.37274
 22 O     0.09406   -0.06093   -0.12764
 23 O     0.04892    0.01148   -0.16799
 24 O     0.00503    0.00304    0.79520
 25 Mo   -0.00379   -0.03903   -3.11538
 26 Mo   -0.00001   -0.00251    2.36140
 27 O     2.47257    0.00042   -0.42601
 28 O    -2.47333   -0.00173   -0.42573
 29 O     0.00066    0.02997    2.36986
 30 O    -0.00044   -0.01617   -3.02108
 31 Mo    0.00384    0.23360    0.09545
 32 Mo    0.00662   -0.02538   -0.40949
 33 O     2.62709   -0.01814   -0.24009
 34 O    -2.63326   -0.01017   -0.24227
 35 O    -0.00025    0.07235    2.22452
 36 O    -0.00151   -0.03733    0.11929
 37 Mo    0.00463    0.11005    0.19552
 38 Mo   -0.00760    0.01521   -0.03338
 39 O    -0.00308   -0.03009   -0.02118
 40 O    -0.00289   -0.04117   -0.01779
 41 O    -0.05243   -0.22907    0.72417
 42 O    -0.00382   -0.01695    0.03262
 43 Mo    0.02250   -0.15630    0.03690
 44 Mo    0.03571    0.04799   -3.12019
 45 O    -0.06613    0.38384    0.09248
 46 O     0.02124    0.46130   -0.06159
 47 O     0.02715   -0.13707    0.12278
 48 O    -0.00374    0.00076    0.79207
 49 Mo   -0.00114    0.00249   -3.11071
 50 Mo   -0.00074   -0.00009    2.35022
 51 O     2.46296    0.00101   -0.42630
 52 O    -2.46236   -0.00067   -0.42568
 53 O    -0.00082    0.01753    2.37431
 54 O    -0.00030    0.01298   -3.01832
 55 Mo    0.00444   -0.02531    0.29209
 56 Mo   -0.00440   -0.06870   -0.24674
 57 O     2.61019    0.02144   -0.25064
 58 O    -2.61620    0.02528   -0.25641
 59 O    -0.00430   -0.03251    2.41680
 60 O    -0.00720   -0.02317    0.09550
 61 Mo    0.03337    0.22104   -0.02521
 62 Mo   -0.00710   -0.06925   -0.01336
 63 O    -0.02302    0.00529    0.01277
 64 O     0.02323    0.03327    0.00012
 65 O    -0.00475   -0.01106    0.01506
 66 O     0.00654    0.00001    0.01218
 67 Mo    0.01376    0.39255   -0.04133
 68 Mo    0.06707    0.19601    0.18115
 69 O    -0.03558   -0.35812    0.62853
 70 O    -0.00707   -0.35153    0.56797
 71 O     0.00110   -0.06865   -0.15369
 72 N     0.00056   -0.02576    0.01683
 73 N    -0.03203    0.02231   -0.06627
 74 O    -0.00950   -0.05935   -0.01498
 75 H    -0.03755   -0.03839    0.06584

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.517762    1.572543   24.523101    ( 0.0000,  0.0000,  0.0000)
  73 N      3.796386    1.482081   25.676364    ( 0.0000,  0.0000,  0.0000)
  74 O      3.404817    2.673774   26.546268    ( 0.0000,  0.0000,  0.0000)
  75 H      2.816460    3.202893   25.957520    ( 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  05:38:13  -2.71   +inf  -637.469018    3      1      
iter:   2  05:40:34  -2.74  -2.67  -639.450852    3      1      
iter:   3  05:42:56  -3.11  -1.92  -637.383384    4      1      
iter:   4  05:45:19  -3.70  -3.18  -637.382020    3      1      
iter:   5  05:47:39  -4.16  -3.35  -637.377443    3      1      
iter:   6  05:50:01  -4.36  -3.65  -637.374020    3      1      
iter:   7  05:52:23  -4.49  -3.73  -637.373394    2      1      
iter:   8  05:54:43  -4.47  -3.73  -637.374653    3      1      
iter:   9  05:57:01  -4.85  -4.01  -637.372889    2      1      
iter:  10  05:59:21  -5.03  -3.75  -637.374890    2      1      
iter:  11  06:01:41  -5.23  -3.87  -637.375369    3      1      
iter:  12  06:04:01  -5.48  -3.84  -637.373886    3      1      
iter:  13  06:06:21  -5.94  -4.45  -637.373771    2      1      
iter:  14  06:08:43  -6.19  -4.41  -637.374150    2      1      
iter:  15  06:11:01  -6.22  -4.58  -637.373831    2      1      
iter:  16  06:13:20  -6.70  -4.55  -637.373963    2      1      
iter:  17  06:15:39  -6.96  -4.84  -637.373858    2      1      
iter:  18  06:17:58  -7.03  -4.77  -637.373921    2      1      
iter:  19  06:20:17  -7.17  -4.99  -637.374049    2      1      
iter:  20  06:22:32  -7.68  -5.05  -637.374009    2      1      

Converged after 20 iterations.

Dipole moment: (-56.380229, -47.122231, -0.664450) |e|*Ang

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

Kinetic:       +214.191294
Potential:     -422.282115
External:        +0.000000
XC:            -441.606746
Entropy (-ST):   -1.306985
Local:          +12.977050
--------------------------
Free energy:   -638.027502
Extrapolated:  -637.374009

Fermi level: -5.49801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.41105    0.06563
  0   319     -5.40937    0.06486
  0   320     -5.36907    0.04799
  0   321     -5.27666    0.02190

  1   318     -5.63383    0.35355
  1   319     -5.59869    0.32551
  1   320     -5.57892    0.30753
  1   321     -5.53120    0.25877



Forces in eV/Ang:
  0 O    -0.00056    0.00569    0.78878
  1 Mo    0.00290   -0.00197   -3.09877
  2 Mo   -0.00059    0.00217    2.36362
  3 O     2.47057    0.00222   -0.42227
  4 O    -2.46882    0.00032   -0.42354
  5 O     0.00153    0.01210    2.39045
  6 O    -0.00013    0.00395   -3.05600
  7 Mo   -0.00166   -0.17843    0.01414
  8 Mo   -0.00697    0.04896   -0.47555
  9 O     2.59651    0.02417   -0.18705
 10 O    -2.59382    0.03291   -0.19315
 11 O     0.00025   -0.00211    2.28838
 12 O     0.00274    0.02958    0.01756
 13 Mo    0.03761   -0.14624   -0.06613
 14 Mo   -0.01195    0.03768    0.02964
 15 O     0.02964    0.00900   -0.02374
 16 O    -0.02465    0.01695   -0.01628
 17 O     0.01159   -0.20099   -0.38880
 18 O     0.00772   -0.01793   -0.03168
 19 Mo   -0.02321    0.06445    0.15719
 20 Mo   -0.07064    0.15172    1.62531
 21 O    -0.08596   -0.18173   -0.36583
 22 O     0.09164   -0.06177   -0.12854
 23 O     0.05099    0.01261   -0.16827
 24 O     0.00505    0.00302    0.79616
 25 Mo   -0.00380   -0.03884   -3.11679
 26 Mo   -0.00001   -0.00256    2.35968
 27 O     2.47165    0.00042   -0.42647
 28 O    -2.47241   -0.00175   -0.42620
 29 O     0.00062    0.02993    2.36899
 30 O    -0.00045   -0.01619   -3.02187
 31 Mo    0.00380    0.23361    0.09501
 32 Mo    0.00674   -0.02534   -0.40963
 33 O     2.62707   -0.01816   -0.24052
 34 O    -2.63325   -0.01013   -0.24271
 35 O    -0.00017    0.07233    2.22476
 36 O    -0.00154   -0.03776    0.11866
 37 Mo    0.00425    0.11143    0.19467
 38 Mo   -0.00761    0.01523   -0.03370
 39 O    -0.00259   -0.03026   -0.02116
 40 O    -0.00329   -0.04131   -0.01778
 41 O    -0.05243   -0.23171    0.72719
 42 O    -0.00412   -0.01656    0.03270
 43 Mo    0.02369   -0.15538    0.03794
 44 Mo    0.03385    0.04991   -3.11989
 45 O    -0.06374    0.38277    0.09423
 46 O     0.01621    0.46396   -0.06864
 47 O     0.02869   -0.13625    0.12100
 48 O    -0.00377    0.00080    0.79308
 49 Mo   -0.00113    0.00236   -3.11208
 50 Mo   -0.00074   -0.00007    2.34858
 51 O     2.46205    0.00101   -0.42678
 52 O    -2.46145   -0.00071   -0.42616
 53 O    -0.00083    0.01760    2.37346
 54 O    -0.00031    0.01295   -3.01913
 55 Mo    0.00450   -0.02531    0.29165
 56 Mo   -0.00446   -0.06871   -0.24688
 57 O     2.61014    0.02141   -0.25107
 58 O    -2.61620    0.02532   -0.25683
 59 O    -0.00428   -0.03254    2.41718
 60 O    -0.00727   -0.02388    0.09474
 61 Mo    0.03386    0.22084   -0.02458
 62 Mo   -0.00707   -0.06930   -0.01424
 63 O    -0.02263    0.00513    0.01287
 64 O     0.02288    0.03326    0.00022
 65 O    -0.00476   -0.01080    0.01592
 66 O     0.00605   -0.00018    0.01275
 67 Mo    0.01345    0.39205   -0.03779
 68 Mo    0.06563    0.19414    0.18196
 69 O    -0.03602   -0.35813    0.62712
 70 O    -0.00602   -0.35180    0.56704
 71 O     0.00122   -0.06901   -0.15587
 72 N     0.03796   -0.12678    0.08873
 73 N    -0.04741    0.09687   -0.08126
 74 O    -0.04309   -0.09615   -0.07584
 75 H    -0.01117   -0.02002    0.11555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.514186    1.574477   24.520587    ( 0.0000,  0.0000,  0.0000)
  73 N      3.797915    1.477753   25.671502    ( 0.0000,  0.0000,  0.0000)
  74 O      3.393131    2.665795   26.551074    ( 0.0000,  0.0000,  0.0000)
  75 H      2.786715    3.177765   25.966675    ( 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  06:30:09  -2.73   +inf  -637.376454    3      1      
iter:   2  06:32:26  -3.49  -3.38  -637.434165    3      1      
iter:   3  06:34:44  -3.91  -2.78  -637.378261    3      1      
iter:   4  06:37:02  -4.12  -3.86  -637.376568    3      1      
iter:   5  06:39:21  -4.26  -3.67  -637.378110    3      1      
iter:   6  06:41:40  -4.57  -3.48  -637.377263    3      1      
iter:   7  06:43:59  -4.72  -3.87  -637.376658    3      1      
iter:   8  06:46:20  -4.92  -4.23  -637.377599    2      1      
iter:   9  06:48:39  -5.13  -3.93  -637.375921    2      1      
iter:  10  06:50:58  -5.32  -4.04  -637.376289    2      1      
iter:  11  06:53:21  -5.76  -4.40  -637.376207    2      1      
iter:  12  06:55:40  -6.02  -4.31  -637.376420    2      1      
iter:  13  06:58:00  -6.15  -4.32  -637.376416    2      1      
iter:  14  07:00:20  -6.44  -4.81  -637.376220    2      1      
iter:  15  07:02:40  -6.58  -4.49  -637.376759    2      1      
iter:  16  07:04:58  -6.91  -4.44  -637.376579    2      1      
iter:  17  07:07:15  -6.94  -4.74  -637.376574    2      1      
iter:  18  07:09:31  -6.92  -4.82  -637.376433    2      1      
iter:  19  07:11:48  -7.65  -5.10  -637.376472    2      1      

Converged after 19 iterations.

Dipole moment: (-56.384145, -47.124918, -0.672991) |e|*Ang

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

Kinetic:       +214.296303
Potential:     -422.382201
External:        +0.000000
XC:            -441.612311
Entropy (-ST):   -1.306877
Local:          +12.975176
--------------------------
Free energy:   -638.029911
Extrapolated:  -637.376472

Fermi level: -5.50617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.41906    0.06556
  0   319     -5.41749    0.06484
  0   320     -5.37730    0.04802
  0   321     -5.28470    0.02188

  1   318     -5.64165    0.35330
  1   319     -5.60684    0.32550
  1   320     -5.58705    0.30750
  1   321     -5.53942    0.25883



Forces in eV/Ang:
  0 O    -0.00055    0.00566    0.78894
  1 Mo    0.00298   -0.00211   -3.09927
  2 Mo   -0.00060    0.00217    2.36404
  3 O     2.47044    0.00221   -0.42206
  4 O    -2.46867    0.00028   -0.42337
  5 O     0.00153    0.01209    2.39059
  6 O    -0.00012    0.00396   -3.05608
  7 Mo   -0.00170   -0.17842    0.01374
  8 Mo   -0.00698    0.04872   -0.47478
  9 O     2.59654    0.02407   -0.18722
 10 O    -2.59376    0.03292   -0.19332
 11 O     0.00026   -0.00210    2.28816
 12 O     0.00284    0.02932    0.01627
 13 Mo    0.03773   -0.14358   -0.06548
 14 Mo   -0.01194    0.03770    0.02900
 15 O     0.02964    0.00915   -0.02428
 16 O    -0.02483    0.01724   -0.01681
 17 O     0.01445   -0.20659   -0.40341
 18 O     0.00774   -0.01847   -0.03137
 19 Mo   -0.02072    0.06352    0.15830
 20 Mo   -0.08244    0.16458    1.60900
 21 O    -0.08825   -0.18079   -0.36306
 22 O     0.08916   -0.06392   -0.12824
 23 O     0.05165    0.01334   -0.16813
 24 O     0.00514    0.00302    0.79623
 25 Mo   -0.00387   -0.03862   -3.11720
 26 Mo   -0.00001   -0.00252    2.36007
 27 O     2.47150    0.00046   -0.42629
 28 O    -2.47229   -0.00175   -0.42602
 29 O     0.00060    0.02991    2.36911
 30 O    -0.00046   -0.01622   -3.02187
 31 Mo    0.00380    0.23358    0.09470
 32 Mo    0.00695   -0.02541   -0.40920
 33 O     2.62690   -0.01822   -0.24069
 34 O    -2.63313   -0.01008   -0.24287
 35 O    -0.00009    0.07240    2.22465
 36 O    -0.00161   -0.03787    0.11752
 37 Mo    0.00340    0.11227    0.19407
 38 Mo   -0.00751    0.01567   -0.03391
 39 O    -0.00240   -0.03051   -0.02171
 40 O    -0.00335   -0.04157   -0.01832
 41 O    -0.05245   -0.23468    0.73138
 42 O    -0.00427   -0.01578    0.03178
 43 Mo    0.02318   -0.15521    0.03873
 44 Mo    0.03250    0.05491   -3.12037
 45 O    -0.05878    0.38280    0.09725
 46 O     0.01030    0.46798   -0.07550
 47 O     0.02909   -0.13598    0.12145
 48 O    -0.00385    0.00083    0.79318
 49 Mo   -0.00111    0.00225   -3.11246
 50 Mo   -0.00074   -0.00010    2.34899
 51 O     2.46188    0.00103   -0.42661
 52 O    -2.46128   -0.00073   -0.42598
 53 O    -0.00087    0.01767    2.37371
 54 O    -0.00033    0.01298   -3.01918
 55 Mo    0.00454   -0.02530    0.29130
 56 Mo   -0.00454   -0.06853   -0.24673
 57 O     2.61002    0.02138   -0.25121
 58 O    -2.61616    0.02539   -0.25696
 59 O    -0.00429   -0.03263    2.41721
 60 O    -0.00738   -0.02454    0.09381
 61 Mo    0.03444    0.22030   -0.02360
 62 Mo   -0.00697   -0.06957   -0.01493
 63 O    -0.02271    0.00493    0.01226
 64 O     0.02290    0.03342   -0.00043
 65 O    -0.00495   -0.01119    0.01639
 66 O     0.00592   -0.00071    0.01261
 67 Mo    0.01309    0.39166   -0.03476
 68 Mo    0.06543    0.19349    0.18121
 69 O    -0.03746   -0.35774    0.62607
 70 O    -0.00436   -0.35176    0.56625
 71 O     0.00122   -0.06937   -0.15679
 72 N     0.04684   -0.17056    0.10302
 73 N    -0.01949    0.13012   -0.10373
 74 O    -0.07985   -0.12291   -0.10814
 75 H    -0.02129    0.00558    0.11458

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.513491    1.572321   24.517501    ( 0.0000,  0.0000,  0.0000)
  73 N      3.799739    1.476805   25.666478    ( 0.0000,  0.0000,  0.0000)
  74 O      3.384519    2.659131   26.551279    ( 0.0000,  0.0000,  0.0000)
  75 H      2.770774    3.166500   25.974417    ( 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  -3.10   +inf  -637.391312    3      1      
iter:   2  07:24:04  -3.33  -2.96  -637.836538    3      1      
iter:   3  07:26:27  -3.68  -2.29  -637.381321    3      1      
iter:   4  07:28:51  -4.14  -3.12  -637.380432    3      1      
iter:   5  07:31:10  -4.59  -3.55  -637.380456    3      1      
iter:   6  07:33:31  -4.75  -3.87  -637.379362    3      1      
iter:   7  07:35:51  -5.01  -4.00  -637.380786    2      1      
iter:   8  07:38:12  -4.97  -3.83  -637.378861    2      1      
iter:   9  07:40:32  -5.26  -4.16  -637.378999    2      1      
iter:  10  07:42:54  -5.38  -4.29  -637.379179    2      1      
iter:  11  07:45:17  -5.66  -4.57  -637.379395    2      1      
iter:  12  07:47:38  -5.92  -4.57  -637.379365    2      1      
iter:  13  07:49:58  -6.15  -4.70  -637.379149    2      1      
iter:  14  07:52:19  -6.36  -4.61  -637.379345    2      1      
iter:  15  07:54:41  -6.48  -4.87  -637.379152    2      1      
iter:  16  07:57:04  -6.76  -4.67  -637.379285    2      1      
iter:  17  07:59:27  -6.89  -5.11  -637.379279    2      1      
iter:  18  08:01:45  -7.17  -5.12  -637.379328    2      1      
iter:  19  08:03:59  -7.37  -5.35  -637.379286    2      1      
iter:  20  08:06:01  -7.61  -5.42  -637.379298    2      1      

Converged after 20 iterations.

Dipole moment: (-56.386441, -47.126087, -0.672518) |e|*Ang

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

Kinetic:       +214.647927
Potential:     -422.654704
External:        +0.000000
XC:            -441.693327
Entropy (-ST):   -1.306797
Local:          +12.974204
--------------------------
Free energy:   -638.032696
Extrapolated:  -637.379298

Fermi level: -5.50555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.41835    0.06552
  0   319     -5.41691    0.06486
  0   320     -5.37675    0.04804
  0   321     -5.28403    0.02187

  1   318     -5.64073    0.35307
  1   319     -5.60625    0.32552
  1   320     -5.58645    0.30751
  1   321     -5.53881    0.25884



Forces in eV/Ang:
  0 O    -0.00055    0.00566    0.78910
  1 Mo    0.00307   -0.00221   -3.09887
  2 Mo   -0.00060    0.00218    2.36445
  3 O     2.47062    0.00224   -0.42196
  4 O    -2.46882    0.00026   -0.42330
  5 O     0.00155    0.01210    2.39038
  6 O    -0.00011    0.00398   -3.05610
  7 Mo   -0.00178   -0.17838    0.01366
  8 Mo   -0.00702    0.04858   -0.47406
  9 O     2.59668    0.02391   -0.18727
 10 O    -2.59380    0.03296   -0.19338
 11 O     0.00026   -0.00209    2.28796
 12 O     0.00297    0.02905    0.01517
 13 Mo    0.03836   -0.14236   -0.06391
 14 Mo   -0.01202    0.03765    0.02950
 15 O     0.02971    0.00927   -0.02439
 16 O    -0.02500    0.01745   -0.01690
 17 O     0.01541   -0.20644   -0.41807
 18 O     0.00773   -0.01876   -0.03108
 19 Mo   -0.02072    0.06220    0.15660
 20 Mo   -0.08671    0.16382    1.59776
 21 O    -0.08597   -0.18449   -0.36657
 22 O     0.08639   -0.06634   -0.12867
 23 O     0.05168    0.01361   -0.16756
 24 O     0.00525    0.00298    0.79633
 25 Mo   -0.00398   -0.03850   -3.11677
 26 Mo   -0.00001   -0.00252    2.36041
 27 O     2.47165    0.00048   -0.42621
 28 O    -2.47247   -0.00177   -0.42593
 29 O     0.00061    0.02990    2.36893
 30 O    -0.00046   -0.01625   -3.02181
 31 Mo    0.00384    0.23355    0.09466
 32 Mo    0.00714   -0.02551   -0.40875
 33 O     2.62684   -0.01826   -0.24075
 34 O    -2.63318   -0.00996   -0.24291
 35 O    -0.00005    0.07240    2.22453
 36 O    -0.00160   -0.03782    0.11640
 37 Mo    0.00234    0.11181    0.19511
 38 Mo   -0.00752    0.01606   -0.03322
 39 O    -0.00212   -0.03066   -0.02182
 40 O    -0.00352   -0.04175   -0.01836
 41 O    -0.05233   -0.23704    0.73497
 42 O    -0.00449   -0.01530    0.03122
 43 Mo    0.02195   -0.15395    0.03687
 44 Mo    0.03166    0.05979   -3.12499
 45 O    -0.05389    0.38420    0.09982
 46 O     0.00568    0.47233   -0.07937
 47 O     0.02897   -0.13678    0.12330
 48 O    -0.00396    0.00087    0.79327
 49 Mo   -0.00110    0.00222   -3.11195
 50 Mo   -0.00075   -0.00012    2.34934
 51 O     2.46203    0.00104   -0.42655
 52 O    -2.46143   -0.00075   -0.42592
 53 O    -0.00091    0.01768    2.37360
 54 O    -0.00033    0.01301   -3.01911
 55 Mo    0.00456   -0.02530    0.29124
 56 Mo   -0.00460   -0.06832   -0.24660
 57 O     2.60997    0.02133   -0.25122
 58 O    -2.61614    0.02546   -0.25698
 59 O    -0.00432   -0.03267    2.41716
 60 O    -0.00758   -0.02478    0.09320
 61 Mo    0.03506    0.21993   -0.02233
 62 Mo   -0.00699   -0.06979   -0.01456
 63 O    -0.02265    0.00473    0.01223
 64 O     0.02273    0.03363   -0.00045
 65 O    -0.00500   -0.01166    0.01664
 66 O     0.00601   -0.00101    0.01250
 67 Mo    0.01260    0.39147   -0.03646
 68 Mo    0.06687    0.19425    0.17995
 69 O    -0.03800   -0.35747    0.62609
 70 O    -0.00391   -0.35179    0.56659
 71 O     0.00112   -0.06920   -0.15666
 72 N     0.02974   -0.14030    0.04497
 73 N     0.02884    0.07476   -0.01579
 74 O     0.00546   -0.14682   -0.02746
 75 H    -0.08146    0.04679    0.04378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.512789    1.568505   24.514775    ( 0.0000,  0.0000,  0.0000)
  73 N      3.804195    1.475803   25.661596    ( 0.0000,  0.0000,  0.0000)
  74 O      3.370182    2.646170   26.553768    ( 0.0000,  0.0000,  0.0000)
  75 H      2.739456    3.144147   25.985350    ( 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  08:11:13  -2.65   +inf  -637.385572    3      1      
iter:   2  08:13:32  -3.41  -3.24  -637.465879    3      1      
iter:   3  08:15:49  -3.79  -2.68  -637.385072    3      1      
iter:   4  08:18:06  -4.13  -3.13  -637.384531    3      1      
iter:   5  08:20:24  -4.29  -3.66  -637.384938    3      1      
iter:   6  08:22:44  -4.26  -3.81  -637.383048    3      1      
iter:   7  08:25:04  -4.34  -3.77  -637.385377    2      1      
iter:   8  08:27:24  -4.58  -3.69  -637.382884    3      1      
iter:   9  08:29:42  -4.97  -4.20  -637.383021    2      1      
iter:  10  08:32:00  -5.22  -4.31  -637.383207    2      1      
iter:  11  08:34:19  -5.50  -4.58  -637.383160    2      1      
iter:  12  08:36:37  -5.73  -4.49  -637.383650    2      1      
iter:  13  08:38:58  -5.99  -4.27  -637.383153    2      1      
iter:  14  08:41:16  -6.17  -4.71  -637.383395    2      1      
iter:  15  08:43:35  -6.31  -4.58  -637.383070    2      1      
iter:  16  08:45:53  -6.46  -4.70  -637.383205    2      1      
iter:  17  08:48:12  -6.71  -5.12  -637.383145    2      1      
iter:  18  08:50:43  -6.97  -4.97  -637.383254    2      1      
iter:  19  08:53:00  -7.21  -5.10  -637.383081    2      1      
iter:  20  08:55:17  -7.36  -4.76  -637.383210    2      1      
iter:  21  08:57:20  -7.60  -5.37  -637.383240    2      1      

Converged after 21 iterations.

Dipole moment: (-56.391079, -47.128040, -0.668695) |e|*Ang

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

Kinetic:       +214.823445
Potential:     -422.793480
External:        +0.000000
XC:            -441.734263
Entropy (-ST):   -1.306502
Local:          +12.974310
--------------------------
Free energy:   -638.036491
Extrapolated:  -637.383240

Fermi level: -5.50203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.41477    0.06549
  0   319     -5.41341    0.06487
  0   320     -5.37311    0.04800
  0   321     -5.28036    0.02184

  1   318     -5.63675    0.35275
  1   319     -5.60270    0.32550
  1   320     -5.58298    0.30756
  1   321     -5.53523    0.25878



Forces in eV/Ang:
  0 O    -0.00055    0.00565    0.78910
  1 Mo    0.00321   -0.00242   -3.09936
  2 Mo   -0.00060    0.00219    2.36376
  3 O     2.47044    0.00227   -0.42207
  4 O    -2.46859    0.00021   -0.42346
  5 O     0.00157    0.01210    2.39004
  6 O    -0.00011    0.00399   -3.05639
  7 Mo   -0.00189   -0.17836    0.01347
  8 Mo   -0.00710    0.04833   -0.47279
  9 O     2.59699    0.02366   -0.18741
 10 O    -2.59390    0.03304   -0.19352
 11 O     0.00027   -0.00208    2.28784
 12 O     0.00315    0.02868    0.01333
 13 Mo    0.03939   -0.14104   -0.06220
 14 Mo   -0.01206    0.03761    0.03011
 15 O     0.03005    0.00963   -0.02457
 16 O    -0.02548    0.01790   -0.01714
 17 O     0.01671   -0.20598   -0.43351
 18 O     0.00778   -0.01928   -0.03041
 19 Mo   -0.02091    0.06086    0.15558
 20 Mo   -0.09281    0.16242    1.60102
 21 O    -0.08105   -0.19100   -0.37330
 22 O     0.08191   -0.06906   -0.12899
 23 O     0.05324    0.01416   -0.16655
 24 O     0.00543    0.00296    0.79621
 25 Mo   -0.00413   -0.03823   -3.11720
 26 Mo   -0.00001   -0.00249    2.35964
 27 O     2.47143    0.00053   -0.42635
 28 O    -2.47229   -0.00179   -0.42605
 29 O     0.00060    0.02988    2.36863
 30 O    -0.00047   -0.01631   -3.02199
 31 Mo    0.00393    0.23353    0.09455
 32 Mo    0.00745   -0.02563   -0.40795
 33 O     2.62682   -0.01835   -0.24091
 34 O    -2.63334   -0.00976   -0.24304
 35 O     0.00003    0.07242    2.22460
 36 O    -0.00161   -0.03795    0.11460
 37 Mo    0.00064    0.11254    0.19523
 38 Mo   -0.00739    0.01685   -0.03230
 39 O    -0.00149   -0.03103   -0.02203
 40 O    -0.00403   -0.04220   -0.01851
 41 O    -0.05239   -0.24070    0.74087
 42 O    -0.00480   -0.01419    0.03048
 43 Mo    0.02189   -0.15326    0.03432
 44 Mo    0.02937    0.06404   -3.13041
 45 O    -0.04640    0.38514    0.10339
 46 O    -0.00237    0.47786   -0.08474
 47 O     0.02956   -0.13819    0.12606
 48 O    -0.00412    0.00092    0.79316
 49 Mo   -0.00107    0.00212   -3.11223
 50 Mo   -0.00077   -0.00015    2.34860
 51 O     2.46177    0.00107   -0.42672
 52 O    -2.46117   -0.00079   -0.42608
 53 O    -0.00098    0.01775    2.37337
 54 O    -0.00033    0.01307   -3.01929
 55 Mo    0.00460   -0.02530    0.29112
 56 Mo   -0.00470   -0.06800   -0.24628
 57 O     2.60995    0.02128   -0.25130
 58 O    -2.61619    0.02558   -0.25710
 59 O    -0.00436   -0.03275    2.41741
 60 O    -0.00792   -0.02490    0.09223
 61 Mo    0.03588    0.21929   -0.02029
 62 Mo   -0.00693   -0.07030   -0.01429
 63 O    -0.02240    0.00434    0.01214
 64 O     0.02230    0.03395   -0.00062
 65 O    -0.00513   -0.01274    0.01759
 66 O     0.00622   -0.00177    0.01269
 67 Mo    0.01236    0.39177   -0.04019
 68 Mo    0.06947    0.19655    0.17757
 69 O    -0.03882   -0.35656    0.62546
 70 O    -0.00333   -0.35178    0.56652
 71 O     0.00122   -0.06890   -0.15618
 72 N     0.01880   -0.09199   -0.01180
 73 N     0.03938    0.03990    0.09280
 74 O    -0.02545   -0.10622   -0.05100
 75 H    -0.05537    0.01565    0.05820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.511724    1.565360   24.512054    ( 0.0000,  0.0000,  0.0000)
  73 N      3.808346    1.474400   25.657679    ( 0.0000,  0.0000,  0.0000)
  74 O      3.355863    2.633730   26.555998    ( 0.0000,  0.0000,  0.0000)
  75 H      2.708603    3.121253   25.996481    ( 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  09:04:51  -2.67   +inf  -637.388378    3      1      
iter:   2  09:07:13  -3.36  -3.15  -637.583148    3      1      
iter:   3  09:09:31  -3.76  -2.49  -637.387822    3      1      
iter:   4  09:11:52  -4.13  -3.57  -637.388396    3      1      
iter:   5  09:14:12  -4.29  -3.66  -637.388360    3      1      
iter:   6  09:16:32  -4.26  -3.78  -637.387272    3      1      
iter:   7  09:18:49  -4.35  -4.04  -637.388488    2      1      
iter:   8  09:21:07  -4.66  -3.81  -637.386342    3      1      
iter:   9  09:23:28  -5.08  -4.01  -637.386969    2      1      
iter:  10  09:25:47  -5.26  -4.43  -637.386838    2      1      
iter:  11  09:28:07  -5.51  -4.35  -637.386958    2      1      
iter:  12  09:30:26  -5.60  -4.23  -637.386723    3      1      
iter:  13  09:32:47  -5.99  -4.35  -637.387338    2      1      
iter:  14  09:35:06  -6.17  -4.39  -637.386823    2      1      
iter:  15  09:37:27  -6.31  -4.52  -637.387063    2      1      
iter:  16  09:39:46  -6.60  -4.91  -637.387121    2      1      
iter:  17  09:42:05  -6.74  -4.79  -637.386982    2      1      
iter:  18  09:44:24  -7.04  -5.12  -637.386949    2      1      
iter:  19  09:46:43  -7.39  -5.05  -637.387109    2      1      
iter:  20  09:48:59  -7.44  -4.82  -637.386983    2      1      

Converged after 20 iterations.

Dipole moment: (-56.395775, -47.129612, -0.666236) |e|*Ang

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

Kinetic:       +214.877829
Potential:     -422.832176
External:        +0.000000
XC:            -441.753671
Entropy (-ST):   -1.306330
Local:          +12.974201
--------------------------
Free energy:   -638.040148
Extrapolated:  -637.386983

Fermi level: -5.49942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.41199    0.06541
  0   319     -5.41082    0.06487
  0   320     -5.37064    0.04805
  0   321     -5.27762    0.02181

  1   318     -5.63357    0.35233
  1   319     -5.60015    0.32555
  1   320     -5.58033    0.30751
  1   321     -5.53272    0.25888



Forces in eV/Ang:
  0 O    -0.00054    0.00562    0.78913
  1 Mo    0.00334   -0.00261   -3.09875
  2 Mo   -0.00060    0.00221    2.36444
  3 O     2.47091    0.00229   -0.42179
  4 O    -2.46902    0.00016   -0.42322
  5 O     0.00158    0.01208    2.38997
  6 O    -0.00010    0.00401   -3.05639
  7 Mo   -0.00199   -0.17831    0.01338
  8 Mo   -0.00716    0.04806   -0.47125
  9 O     2.59726    0.02343   -0.18737
 10 O    -2.59399    0.03310   -0.19348
 11 O     0.00028   -0.00207    2.28785
 12 O     0.00329    0.02828    0.01188
 13 Mo    0.04022   -0.13951   -0.06048
 14 Mo   -0.01206    0.03756    0.03072
 15 O     0.03032    0.00998   -0.02448
 16 O    -0.02589    0.01834   -0.01712
 17 O     0.01827   -0.20640   -0.44908
 18 O     0.00783   -0.01983   -0.03011
 19 Mo   -0.02087    0.05929    0.15553
 20 Mo   -0.09940    0.16280    1.60898
 21 O    -0.07671   -0.19697   -0.37936
 22 O     0.07753   -0.07235   -0.12972
 23 O     0.05442    0.01476   -0.16586
 24 O     0.00560    0.00293    0.79611
 25 Mo   -0.00427   -0.03796   -3.11653
 26 Mo   -0.00002   -0.00245    2.36023
 27 O     2.47186    0.00057   -0.42609
 28 O    -2.47276   -0.00180   -0.42579
 29 O     0.00060    0.02986    2.36860
 30 O    -0.00048   -0.01638   -3.02184
 31 Mo    0.00401    0.23348    0.09454
 32 Mo    0.00774   -0.02574   -0.40692
 33 O     2.62679   -0.01841   -0.24088
 34 O    -2.63347   -0.00959   -0.24298
 35 O     0.00011    0.07244    2.22477
 36 O    -0.00166   -0.03804    0.11312
 37 Mo   -0.00093    0.11349    0.19531
 38 Mo   -0.00726    0.01765   -0.03110
 39 O    -0.00096   -0.03144   -0.02196
 40 O    -0.00442   -0.04266   -0.01836
 41 O    -0.05237   -0.24429    0.74672
 42 O    -0.00508   -0.01303    0.02951
 43 Mo    0.02124   -0.15210    0.03308
 44 Mo    0.02727    0.06714   -3.13336
 45 O    -0.03899    0.38669    0.10643
 46 O    -0.00998    0.48362   -0.09051
 47 O     0.02991   -0.13904    0.12864
 48 O    -0.00428    0.00098    0.79309
 49 Mo   -0.00105    0.00201   -3.11143
 50 Mo   -0.00078   -0.00020    2.34922
 51 O     2.46216    0.00110   -0.42650
 52 O    -2.46156   -0.00082   -0.42584
 53 O    -0.00104    0.01783    2.37343
 54 O    -0.00033    0.01314   -3.01914
 55 Mo    0.00465   -0.02529    0.29104
 56 Mo   -0.00481   -0.06770   -0.24571
 57 O     2.60992    0.02123   -0.25121
 58 O    -2.61623    0.02570   -0.25702
 59 O    -0.00439   -0.03283    2.41776
 60 O    -0.00820   -0.02513    0.09154
 61 Mo    0.03661    0.21857   -0.01824
 62 Mo   -0.00684   -0.07081   -0.01369
 63 O    -0.02227    0.00405    0.01223
 64 O     0.02201    0.03427   -0.00057
 65 O    -0.00536   -0.01394    0.01891
 66 O     0.00646   -0.00257    0.01257
 67 Mo    0.01216    0.39161   -0.04172
 68 Mo    0.07154    0.19892    0.17536
 69 O    -0.03985   -0.35580    0.62496
 70 O    -0.00247   -0.35174    0.56657
 71 O     0.00128   -0.06896   -0.15584
 72 N     0.02363   -0.07528   -0.00764
 73 N     0.01820    0.04859    0.12722
 74 O    -0.02641   -0.09381   -0.06116
 75 H    -0.04083   -0.00532    0.05702

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.509777    1.561422   24.509303    ( 0.0000,  0.0000,  0.0000)
  73 N      3.811109    1.473550   25.654183    ( 0.0000,  0.0000,  0.0000)
  74 O      3.342619    2.620796   26.557106    ( 0.0000,  0.0000,  0.0000)
  75 H      2.678152    3.098600   26.009116    ( 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  -2.68   +inf  -637.391841    3      1      
iter:   2  10:03:19  -3.51  -3.43  -637.414034    3      1      
iter:   3  10:05:38  -3.91  -2.99  -637.391615    3      1      
iter:   4  10:07:57  -4.24  -3.17  -637.392175    3      1      
iter:   5  10:10:16  -4.35  -3.63  -637.392011    3      1      
iter:   6  10:12:34  -4.38  -3.83  -637.390469    3      1      
iter:   7  10:14:53  -4.36  -3.86  -637.391624    2      1      
iter:   8  10:17:13  -4.68  -3.85  -637.389823    2      1      
iter:   9  10:19:31  -5.04  -4.05  -637.390228    2      1      
iter:  10  10:21:52  -5.29  -4.35  -637.390297    2      1      
iter:  11  10:24:11  -5.63  -4.57  -637.390256    2      1      
iter:  12  10:26:30  -5.90  -4.59  -637.390588    2      1      
iter:  13  10:28:52  -6.09  -4.45  -637.390215    2      1      
iter:  14  10:31:12  -6.41  -4.66  -637.390297    2      1      
iter:  15  10:33:30  -6.60  -4.79  -637.390465    2      1      
iter:  16  10:35:48  -6.86  -4.65  -637.390371    2      1      
iter:  17  10:38:07  -6.96  -5.10  -637.390344    2      1      
iter:  18  10:40:23  -7.15  -5.25  -637.390401    2      1      
iter:  19  10:42:40  -7.34  -5.06  -637.390224    2      1      
iter:  20  10:44:57  -7.72  -4.86  -637.390327    2      1      

Converged after 20 iterations.

Dipole moment: (-56.401121, -47.131309, -0.659011) |e|*Ang

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

Kinetic:       +214.949530
Potential:     -422.875096
External:        +0.000000
XC:            -441.785710
Entropy (-ST):   -1.306048
Local:          +12.973974
--------------------------
Free energy:   -638.043351
Extrapolated:  -637.390327

Fermi level: -5.49253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.40493    0.06534
  0   319     -5.40392    0.06487
  0   320     -5.36381    0.04808
  0   321     -5.27058    0.02178

  1   318     -5.62617    0.35195
  1   319     -5.59326    0.32556
  1   320     -5.57345    0.30753
  1   321     -5.52582    0.25888



Forces in eV/Ang:
  0 O    -0.00053    0.00560    0.78882
  1 Mo    0.00346   -0.00279   -3.09899
  2 Mo   -0.00061    0.00221    2.36418
  3 O     2.47101    0.00231   -0.42183
  4 O    -2.46908    0.00012   -0.42329
  5 O     0.00160    0.01207    2.38998
  6 O    -0.00009    0.00403   -3.05618
  7 Mo   -0.00210   -0.17827    0.01373
  8 Mo   -0.00717    0.04779   -0.46960
  9 O     2.59753    0.02323   -0.18740
 10 O    -2.59410    0.03316   -0.19352
 11 O     0.00028   -0.00206    2.28762
 12 O     0.00349    0.02795    0.01001
 13 Mo    0.04102   -0.13816   -0.05920
 14 Mo   -0.01221    0.03752    0.03075
 15 O     0.03053    0.01031   -0.02517
 16 O    -0.02621    0.01883   -0.01775
 17 O     0.02039   -0.20586   -0.46537
 18 O     0.00775   -0.02034   -0.02990
 19 Mo   -0.02057    0.05766    0.15488
 20 Mo   -0.10766    0.15848    1.62164
 21 O    -0.07229   -0.20334   -0.38566
 22 O     0.07288   -0.07594   -0.13098
 23 O     0.05666    0.01510   -0.16396
 24 O     0.00575    0.00290    0.79569
 25 Mo   -0.00441   -0.03770   -3.11671
 26 Mo   -0.00002   -0.00243    2.35988
 27 O     2.47193    0.00060   -0.42616
 28 O    -2.47287   -0.00182   -0.42584
 29 O     0.00060    0.02984    2.36864
 30 O    -0.00049   -0.01646   -3.02151
 31 Mo    0.00408    0.23344    0.09497
 32 Mo    0.00801   -0.02587   -0.40578
 33 O     2.62676   -0.01850   -0.24093
 34 O    -2.63360   -0.00943   -0.24301
 35 O     0.00018    0.07244    2.22471
 36 O    -0.00162   -0.03819    0.11130
 37 Mo   -0.00257    0.11440    0.19482
 38 Mo   -0.00727    0.01846   -0.03059
 39 O    -0.00050   -0.03185   -0.02263
 40 O    -0.00475   -0.04314   -0.01888
 41 O    -0.05211   -0.24758    0.75191
 42 O    -0.00551   -0.01196    0.02855
 43 Mo    0.02163   -0.15095    0.03052
 44 Mo    0.02482    0.06977   -3.13754
 45 O    -0.03160    0.38812    0.10906
 46 O    -0.01884    0.48981   -0.09710
 47 O     0.03068   -0.14064    0.13248
 48 O    -0.00444    0.00104    0.79268
 49 Mo   -0.00101    0.00191   -3.11148
 50 Mo   -0.00079   -0.00023    2.34889
 51 O     2.46219    0.00113   -0.42660
 52 O    -2.46160   -0.00085   -0.42593
 53 O    -0.00110    0.01789    2.37355
 54 O    -0.00033    0.01322   -3.01882
 55 Mo    0.00468   -0.02528    0.29145
 56 Mo   -0.00491   -0.06738   -0.24504
 57 O     2.60993    0.02118   -0.25121
 58 O    -2.61628    0.02580   -0.25702
 59 O    -0.00443   -0.03289    2.41787
 60 O    -0.00850   -0.02518    0.09055
 61 Mo    0.03747    0.21802   -0.01692
 62 Mo   -0.00688   -0.07133   -0.01380
 63 O    -0.02221    0.00376    0.01159
 64 O     0.02181    0.03456   -0.00118
 65 O    -0.00536   -0.01528    0.01922
 66 O     0.00651   -0.00334    0.01245
 67 Mo    0.01207    0.39172   -0.04544
 68 Mo    0.07381    0.20244    0.17362
 69 O    -0.04034   -0.35481    0.62426
 70 O    -0.00219   -0.35151    0.56650
 71 O     0.00151   -0.06816   -0.15426
 72 N     0.01121   -0.07956   -0.00819
 73 N     0.00902    0.04563    0.13833
 74 O    -0.04405   -0.09251   -0.01372
 75 H    -0.02427   -0.01662    0.03747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.507948    1.555742   24.508186    ( 0.0000,  0.0000,  0.0000)
  73 N      3.813474    1.474431   25.653373    ( 0.0000,  0.0000,  0.0000)
  74 O      3.329103    2.607185   26.557971    ( 0.0000,  0.0000,  0.0000)
  75 H      2.648070    3.075441   26.021715    ( 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  10:54:46  -2.67   +inf  -637.397024    3      1      
iter:   2  10:57:07  -3.48  -3.44  -637.408657    3      1      
iter:   3  10:59:26  -3.88  -3.13  -637.397201    3      1      
iter:   4  11:01:46  -4.20  -3.11  -637.397470    2      1      
iter:   5  11:04:04  -4.31  -3.56  -637.396684    3      1      
iter:   6  11:06:22  -4.32  -3.76  -637.394561    3      1      
iter:   7  11:08:41  -4.31  -3.80  -637.396168    2      1      
iter:   8  11:11:00  -4.61  -3.78  -637.394116    2      1      
iter:   9  11:13:19  -5.04  -4.01  -637.394408    2      1      
iter:  10  11:15:41  -5.13  -4.21  -637.395195    3      1      
iter:  11  11:18:00  -5.43  -4.07  -637.394451    3      1      
iter:  12  11:20:19  -5.85  -4.40  -637.394767    2      1      
iter:  13  11:22:38  -6.12  -4.53  -637.394642    2      1      
iter:  14  11:24:58  -6.23  -4.68  -637.394903    2      1      
iter:  15  11:27:18  -6.48  -4.46  -637.394402    2      1      
iter:  16  11:29:38  -6.77  -4.49  -637.394705    2      1      
iter:  17  11:31:56  -6.95  -4.81  -637.394458    2      1      
iter:  18  11:34:13  -7.18  -4.68  -637.394657    2      1      
iter:  19  11:36:31  -7.34  -4.83  -637.394651    2      1      
iter:  20  11:38:46  -7.48  -5.19  -637.394638    2      1      

Converged after 20 iterations.

Dipole moment: (-56.406993, -47.132756, -0.646340) |e|*Ang

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

Kinetic:       +214.938694
Potential:     -422.840902
External:        +0.000000
XC:            -441.813446
Entropy (-ST):   -1.305696
Local:          +12.973863
--------------------------
Free energy:   -638.047486
Extrapolated:  -637.394638

Fermi level: -5.48036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.39265    0.06528
  0   319     -5.39176    0.06488
  0   320     -5.35159    0.04805
  0   321     -5.25825    0.02175

  1   318     -5.61352    0.35160
  1   319     -5.58107    0.32553
  1   320     -5.56131    0.30755
  1   321     -5.51363    0.25886



Forces in eV/Ang:
  0 O    -0.00051    0.00558    0.78855
  1 Mo    0.00358   -0.00300   -3.09880
  2 Mo   -0.00061    0.00223    2.36403
  3 O     2.47105    0.00234   -0.42193
  4 O    -2.46907    0.00007   -0.42344
  5 O     0.00162    0.01207    2.38962
  6 O    -0.00009    0.00405   -3.05630
  7 Mo   -0.00220   -0.17822    0.01340
  8 Mo   -0.00716    0.04753   -0.46842
  9 O     2.59773    0.02301   -0.18752
 10 O    -2.59414    0.03321   -0.19365
 11 O     0.00029   -0.00205    2.28754
 12 O     0.00370    0.02758    0.00843
 13 Mo    0.04171   -0.13775   -0.05780
 14 Mo   -0.01224    0.03748    0.03142
 15 O     0.03100    0.01076   -0.02515
 16 O    -0.02673    0.01940   -0.01780
 17 O     0.02209   -0.20290   -0.47490
 18 O     0.00778   -0.02085   -0.02909
 19 Mo   -0.02135    0.05625    0.15311
 20 Mo   -0.11368    0.14888    1.65431
 21 O    -0.06551   -0.21091   -0.39442
 22 O     0.06772   -0.07950   -0.13370
 23 O     0.05805    0.01570   -0.16172
 24 O     0.00590    0.00287    0.79528
 25 Mo   -0.00456   -0.03741   -3.11646
 26 Mo   -0.00001   -0.00240    2.35965
 27 O     2.47194    0.00064   -0.42628
 28 O    -2.47292   -0.00184   -0.42595
 29 O     0.00060    0.02981    2.36831
 30 O    -0.00050   -0.01652   -3.02151
 31 Mo    0.00418    0.23340    0.09472
 32 Mo    0.00824   -0.02599   -0.40510
 33 O     2.62666   -0.01859   -0.24108
 34 O    -2.63368   -0.00924   -0.24313
 35 O     0.00025    0.07248    2.22483
 36 O    -0.00162   -0.03837    0.10975
 37 Mo   -0.00460    0.11614    0.19412
 38 Mo   -0.00718    0.01931   -0.02951
 39 O     0.00019   -0.03230   -0.02262
 40 O    -0.00531   -0.04374   -0.01873
 41 O    -0.05202   -0.25083    0.75740
 42 O    -0.00590   -0.01081    0.02800
 43 Mo    0.02313   -0.15005    0.02689
 44 Mo    0.02190    0.07009   -3.14005
 45 O    -0.02513    0.38850    0.11313
 46 O    -0.02855    0.49610   -0.10354
 47 O     0.03091   -0.14252    0.13653
 48 O    -0.00460    0.00109    0.79229
 49 Mo   -0.00095    0.00180   -3.11107
 50 Mo   -0.00080   -0.00028    2.34869
 51 O     2.46215    0.00116   -0.42676
 52 O    -2.46157   -0.00088   -0.42609
 53 O    -0.00117    0.01796    2.37330
 54 O    -0.00033    0.01327   -3.01881
 55 Mo    0.00471   -0.02528    0.29118
 56 Mo   -0.00499   -0.06706   -0.24493
 57 O     2.60989    0.02115   -0.25129
 58 O    -2.61626    0.02591   -0.25710
 59 O    -0.00446   -0.03299    2.41817
 60 O    -0.00881   -0.02500    0.09001
 61 Mo    0.03821    0.21746   -0.01511
 62 Mo   -0.00688   -0.07189   -0.01339
 63 O    -0.02185    0.00340    0.01167
 64 O     0.02133    0.03484   -0.00115
 65 O    -0.00548   -0.01709    0.02033
 66 O     0.00677   -0.00419    0.01282
 67 Mo    0.01211    0.39196   -0.05133
 68 Mo    0.07648    0.20685    0.17118
 69 O    -0.04078   -0.35389    0.62387
 70 O    -0.00201   -0.35140    0.56652
 71 O     0.00166   -0.06736   -0.15269
 72 N     0.00402   -0.08387    0.00341
 73 N     0.02397    0.02823    0.09734
 74 O    -0.07590   -0.08771   -0.04231
 75 H    -0.02369   -0.03524    0.01922

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.505969    1.550336   24.507212    ( 0.0000,  0.0000,  0.0000)
  73 N      3.815978    1.474919   25.652121    ( 0.0000,  0.0000,  0.0000)
  74 O      3.315335    2.593725   26.558759    ( 0.0000,  0.0000,  0.0000)
  75 H      2.618032    3.051970   26.033830    ( 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  11:48:32  -2.67   +inf  -637.400623    3      1      
iter:   2  11:50:49  -3.40  -3.23  -637.514062    3      1      
iter:   3  11:53:07  -3.81  -2.61  -637.399566    3      1      
iter:   4  11:55:24  -4.13  -3.29  -637.400353    3      1      
iter:   5  11:57:43  -4.32  -3.60  -637.400458    3      1      
iter:   6  12:00:03  -4.33  -3.80  -637.398774    3      1      
iter:   7  12:02:23  -4.30  -3.84  -637.400083    2      1      
iter:   8  12:04:44  -4.61  -3.81  -637.397978    2      1      
iter:   9  12:07:03  -5.03  -3.94  -637.398444    2      1      
iter:  10  12:09:42  -5.23  -4.21  -637.398939    2      1      
iter:  11  12:12:00  -5.58  -4.25  -637.398442    2      1      
iter:  12  12:14:19  -5.70  -4.31  -637.398802    2      1      
iter:  13  12:16:37  -6.09  -4.51  -637.398950    2      1      
iter:  14  12:18:54  -6.21  -4.41  -637.397899    2      1      
iter:  15  12:21:11  -6.34  -4.00  -637.398710    2      1      
iter:  16  12:23:28  -6.69  -4.82  -637.398827    2      1      
iter:  17  12:25:46  -6.89  -4.65  -637.398566    2      1      
iter:  18  12:28:03  -7.08  -4.76  -637.398657    2      1      
iter:  19  12:30:24  -7.44  -5.11  -637.398701    2      1      

Converged after 19 iterations.

Dipole moment: (-56.412512, -47.134587, -0.636038) |e|*Ang

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

Kinetic:       +214.942333
Potential:     -422.823110
External:        +0.000000
XC:            -441.838756
Entropy (-ST):   -1.305346
Local:          +12.973504
--------------------------
Free energy:   -638.051374
Extrapolated:  -637.398701

Fermi level: -5.47059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.38277    0.06524
  0   319     -5.38199    0.06487
  0   320     -5.34172    0.04801
  0   321     -5.24832    0.02172

  1   318     -5.60327    0.35125
  1   319     -5.57129    0.32552
  1   320     -5.55156    0.30758
  1   321     -5.50384    0.25883



Forces in eV/Ang:
  0 O    -0.00049    0.00557    0.78844
  1 Mo    0.00369   -0.00321   -3.09900
  2 Mo   -0.00060    0.00225    2.36365
  3 O     2.47100    0.00236   -0.42205
  4 O    -2.46898    0.00003   -0.42359
  5 O     0.00162    0.01206    2.38930
  6 O    -0.00009    0.00407   -3.05669
  7 Mo   -0.00230   -0.17819    0.01291
  8 Mo   -0.00714    0.04728   -0.46730
  9 O     2.59799    0.02281   -0.18781
 10 O    -2.59427    0.03325   -0.19393
 11 O     0.00030   -0.00202    2.28740
 12 O     0.00388    0.02726    0.00651
 13 Mo    0.04240   -0.13716   -0.05725
 14 Mo   -0.01236    0.03750    0.03096
 15 O     0.03145    0.01121   -0.02574
 16 O    -0.02722    0.02000   -0.01836
 17 O     0.02418   -0.20073   -0.48454
 18 O     0.00776   -0.02129   -0.02889
 19 Mo   -0.02142    0.05463    0.15375
 20 Mo   -0.12166    0.13979    1.68503
 21 O    -0.05985   -0.21797   -0.40160
 22 O     0.06355   -0.08241   -0.13458
 23 O     0.06150    0.01611   -0.15847
 24 O     0.00603    0.00285    0.79502
 25 Mo   -0.00468   -0.03710   -3.11659
 26 Mo   -0.00001   -0.00237    2.35918
 27 O     2.47185    0.00068   -0.42642
 28 O    -2.47287   -0.00184   -0.42608
 29 O     0.00059    0.02978    2.36802
 30 O    -0.00051   -0.01657   -3.02178
 31 Mo    0.00427    0.23339    0.09430
 32 Mo    0.00844   -0.02609   -0.40447
 33 O     2.62664   -0.01866   -0.24137
 34 O    -2.63383   -0.00906   -0.24341
 35 O     0.00032    0.07249    2.22479
 36 O    -0.00156   -0.03863    0.10789
 37 Mo   -0.00640    0.11799    0.19253
 38 Mo   -0.00721    0.02030   -0.02928
 39 O     0.00086   -0.03282   -0.02314
 40 O    -0.00588   -0.04434   -0.01908
 41 O    -0.05161   -0.25434    0.76288
 42 O    -0.00640   -0.00939    0.02710
 43 Mo    0.02532   -0.14876    0.02510
 44 Mo    0.01880    0.07079   -3.14368
 45 O    -0.01875    0.38887    0.11640
 46 O    -0.03836    0.50133   -0.10899
 47 O     0.03194   -0.14415    0.14111
 48 O    -0.00476    0.00114    0.79205
 49 Mo   -0.00090    0.00167   -3.11105
 50 Mo   -0.00081   -0.00032    2.34825
 51 O     2.46200    0.00118   -0.42694
 52 O    -2.46143   -0.00092   -0.42626
 53 O    -0.00124    0.01803    2.37308
 54 O    -0.00033    0.01332   -3.01908
 55 Mo    0.00475   -0.02528    0.29075
 56 Mo   -0.00507   -0.06677   -0.24489
 57 O     2.60990    0.02112   -0.25155
 58 O    -2.61628    0.02600   -0.25735
 59 O    -0.00448   -0.03308    2.41836
 60 O    -0.00912   -0.02486    0.08907
 61 Mo    0.03892    0.21699   -0.01395
 62 Mo   -0.00693   -0.07265   -0.01391
 63 O    -0.02161    0.00309    0.01120
 64 O     0.02099    0.03507   -0.00158
 65 O    -0.00550   -0.01890    0.02095
 66 O     0.00694   -0.00534    0.01281
 67 Mo    0.01244    0.39172   -0.05492
 68 Mo    0.07900    0.21213    0.17025
 69 O    -0.04118   -0.35279    0.62310
 70 O    -0.00185   -0.35113    0.56645
 71 O     0.00224   -0.06639   -0.15023
 72 N    -0.00591   -0.08469    0.01714
 73 N     0.01929   -0.00114    0.07933
 74 O    -0.07852   -0.04863   -0.01182
 75 H    -0.00126   -0.06420    0.00023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.504437    1.543248   24.506127    ( 0.0000,  0.0000,  0.0000)
  73 N      3.819125    1.475573   25.650981    ( 0.0000,  0.0000,  0.0000)
  74 O      3.300563    2.579471   26.559240    ( 0.0000,  0.0000,  0.0000)
  75 H      2.587982    3.028728   26.046354    ( 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  12:42:16  -2.63   +inf  -637.406550    3      1      
iter:   2  12:44:37  -3.23  -3.04  -637.727922    3      1      
iter:   3  12:46:57  -3.60  -2.37  -637.403016    3      1      
iter:   4  12:49:16  -3.98  -3.56  -637.403954    2      1      
iter:   5  12:51:33  -4.20  -3.54  -637.403715    3      1      
iter:   6  12:53:51  -4.30  -3.61  -637.402868    3      1      
iter:   7  12:56:10  -4.32  -3.92  -637.403609    2      1      
iter:   8  12:58:27  -4.52  -3.77  -637.400589    3      1      
iter:   9  13:00:45  -4.87  -3.58  -637.401978    3      1      
iter:  10  13:03:03  -5.16  -4.23  -637.401902    3      1      
iter:  11  13:05:21  -5.26  -4.14  -637.402155    3      1      
iter:  12  13:07:40  -5.39  -3.98  -637.401610    3      1      
iter:  13  13:09:58  -5.89  -4.22  -637.402255    2      1      
iter:  14  13:12:17  -6.17  -4.40  -637.401882    2      1      
iter:  15  13:14:34  -6.31  -4.54  -637.402092    2      1      
iter:  16  13:16:51  -6.52  -4.76  -637.402149    2      1      
iter:  17  13:19:08  -6.77  -4.69  -637.401943    2      1      
iter:  18  13:21:25  -7.07  -4.86  -637.401925    2      1      
iter:  19  13:23:46  -7.44  -4.88  -637.402129    2      1      

Converged after 19 iterations.

Dipole moment: (-56.418505, -47.136714, -0.624709) |e|*Ang

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

Kinetic:       +214.914319
Potential:     -422.778061
External:        +0.000000
XC:            -441.860758
Entropy (-ST):   -1.304861
Local:          +12.974802
--------------------------
Free energy:   -638.054559
Extrapolated:  -637.402129

Fermi level: -5.45991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.37192    0.06515
  0   319     -5.37119    0.06482
  0   320     -5.33089    0.04796
  0   321     -5.23743    0.02168

  1   318     -5.59207    0.35087
  1   319     -5.56045    0.32539
  1   320     -5.54096    0.30766
  1   321     -5.49306    0.25872



Forces in eV/Ang:
  0 O    -0.00047    0.00554    0.78828
  1 Mo    0.00380   -0.00345   -3.09943
  2 Mo   -0.00060    0.00226    2.36314
  3 O     2.47068    0.00239   -0.42219
  4 O    -2.46861   -0.00002   -0.42377
  5 O     0.00164    0.01206    2.38890
  6 O    -0.00008    0.00409   -3.05677
  7 Mo   -0.00240   -0.17815    0.01289
  8 Mo   -0.00709    0.04696   -0.46564
  9 O     2.59810    0.02262   -0.18796
 10 O    -2.59424    0.03329   -0.19408
 11 O     0.00030   -0.00201    2.28724
 12 O     0.00411    0.02702    0.00454
 13 Mo    0.04311   -0.13656   -0.05705
 14 Mo   -0.01251    0.03746    0.03009
 15 O     0.03191    0.01174   -0.02648
 16 O    -0.02767    0.02066   -0.01911
 17 O     0.02615   -0.19722   -0.49569
 18 O     0.00776   -0.02182   -0.02891
 19 Mo   -0.02305    0.05339    0.15416
 20 Mo   -0.12728    0.12817    1.72090
 21 O    -0.05148   -0.22650   -0.41121
 22 O     0.05780   -0.08633   -0.13765
 23 O     0.06300    0.01633   -0.15604
 24 O     0.00617    0.00282    0.79470
 25 Mo   -0.00482   -0.03675   -3.11695
 26 Mo   -0.00000   -0.00236    2.35857
 27 O     2.47150    0.00071   -0.42659
 28 O    -2.47256   -0.00186   -0.42623
 29 O     0.00058    0.02974    2.36766
 30 O    -0.00053   -0.01665   -3.02173
 31 Mo    0.00436    0.23335    0.09439
 32 Mo    0.00865   -0.02622   -0.40334
 33 O     2.62644   -0.01875   -0.24153
 34 O    -2.63381   -0.00889   -0.24355
 35 O     0.00038    0.07251    2.22482
 36 O    -0.00152   -0.03897    0.10592
 37 Mo   -0.00837    0.11993    0.19012
 38 Mo   -0.00722    0.02130   -0.02944
 39 O     0.00158   -0.03339   -0.02382
 40 O    -0.00646   -0.04502   -0.01961
 41 O    -0.05139   -0.25799    0.76804
 42 O    -0.00681   -0.00796    0.02601
 43 Mo    0.02622   -0.14751    0.02341
 44 Mo    0.01683    0.07012   -3.14601
 45 O    -0.01141    0.38906    0.12062
 46 O    -0.04865    0.50666   -0.11334
 47 O     0.03208   -0.14590    0.14571
 48 O    -0.00492    0.00122    0.79176
 49 Mo   -0.00083    0.00154   -3.11124
 50 Mo   -0.00083   -0.00035    2.34767
 51 O     2.46159    0.00121   -0.42715
 52 O    -2.46104   -0.00094   -0.42646
 53 O    -0.00131    0.01813    2.37280
 54 O    -0.00032    0.01339   -3.01902
 55 Mo    0.00477   -0.02527    0.29080
 56 Mo   -0.00516   -0.06639   -0.24446
 57 O     2.60977    0.02110   -0.25166
 58 O    -2.61614    0.02610   -0.25747
 59 O    -0.00452   -0.03319    2.41862
 60 O    -0.00945   -0.02459    0.08827
 61 Mo    0.03965    0.21648   -0.01308
 62 Mo   -0.00699   -0.07331   -0.01484
 63 O    -0.02136    0.00279    0.01050
 64 O     0.02059    0.03532   -0.00224
 65 O    -0.00549   -0.02104    0.02131
 66 O     0.00717   -0.00657    0.01274
 67 Mo    0.01239    0.39135   -0.05888
 68 Mo    0.08213    0.21789    0.16902
 69 O    -0.04136   -0.35169    0.62237
 70 O    -0.00201   -0.35072    0.56617
 71 O     0.00236   -0.06535   -0.14755
 72 N     0.01259   -0.04033    0.06212
 73 N     0.02763   -0.01399    0.03397
 74 O    -0.06904    0.00963    0.00701
 75 H     0.01740   -0.08278   -0.01736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.502898    1.529889   24.506812    ( 0.0000,  0.0000,  0.0000)
  73 N      3.821763    1.478847   25.652133    ( 0.0000,  0.0000,  0.0000)
  74 O      3.285455    2.562333   26.556278    ( 0.0000,  0.0000,  0.0000)
  75 H      2.560765    3.007198   26.061958    ( 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  13:35:38  -2.49   +inf  -637.492852    3      1      
iter:   2  13:37:56  -2.54  -2.57  -640.254873    3      1      
iter:   3  13:40:15  -2.91  -1.88  -637.408023    3      1      
iter:   4  13:42:34  -3.53  -3.20  -637.407039    3      1      
iter:   5  13:44:52  -3.79  -3.53  -637.406275    2      1      
iter:   6  13:47:11  -3.99  -3.51  -637.405032    3      1      
iter:   7  13:49:31  -4.17  -3.37  -637.406656    3      1      
iter:   8  13:51:50  -4.24  -3.56  -637.402616    3      1      
iter:   9  13:54:09  -4.47  -3.50  -637.404148    3      1      
iter:  10  13:56:27  -4.75  -3.96  -637.403517    2      1      
iter:  11  13:58:46  -4.82  -4.08  -637.402453    2      1      
iter:  12  14:01:05  -5.05  -3.80  -637.403490    2      1      
iter:  13  14:03:25  -5.44  -4.40  -637.403283    2      1      
iter:  14  14:05:45  -5.84  -4.33  -637.403425    2      1      
iter:  15  14:08:03  -6.00  -4.46  -637.403823    2      1      
iter:  16  14:10:22  -6.08  -4.32  -637.403381    2      1      
iter:  17  14:12:42  -6.46  -4.50  -637.403470    2      1      
iter:  18  14:14:58  -6.59  -4.65  -637.403276    2      1      
iter:  19  14:17:16  -6.84  -4.56  -637.403527    2      1      
iter:  20  14:19:33  -7.04  -4.93  -637.403446    2      1      
iter:  21  14:21:51  -7.38  -4.97  -637.403504    2      1      
iter:  22  14:24:09  -7.51  -5.19  -637.403599    2      1      

Converged after 22 iterations.

Dipole moment: (-56.425771, -47.139264, -0.600801) |e|*Ang

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

Kinetic:       +215.095739
Potential:     -422.859023
External:        +0.000000
XC:            -441.965236
Entropy (-ST):   -1.304542
Local:          +12.977193
--------------------------
Free energy:   -638.055869
Extrapolated:  -637.403599

Fermi level: -5.43664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.34863    0.06515
  0   319     -5.34755    0.06465
  0   320     -5.30782    0.04803
  0   321     -5.21386    0.02162

  1   318     -5.56798    0.35026
  1   319     -5.53727    0.32547
  1   320     -5.51758    0.30755
  1   321     -5.46994    0.25889



Forces in eV/Ang:
  0 O    -0.00042    0.00551    0.78752
  1 Mo    0.00392   -0.00375   -3.09830
  2 Mo   -0.00059    0.00227    2.36401
  3 O     2.47142    0.00242   -0.42196
  4 O    -2.46929   -0.00009   -0.42358
  5 O     0.00164    0.01202    2.38901
  6 O    -0.00009    0.00411   -3.05620
  7 Mo   -0.00253   -0.17805    0.01276
  8 Mo   -0.00697    0.04664   -0.46364
  9 O     2.59842    0.02234   -0.18777
 10 O    -2.59442    0.03334   -0.19392
 11 O     0.00030   -0.00200    2.28677
 12 O     0.00442    0.02649    0.00253
 13 Mo    0.04364   -0.13719   -0.05528
 14 Mo   -0.01254    0.03725    0.03138
 15 O     0.03253    0.01249   -0.02646
 16 O    -0.02808    0.02154   -0.01928
 17 O     0.02789   -0.18757   -0.50035
 18 O     0.00785   -0.02245   -0.02825
 19 Mo   -0.02690    0.05170    0.14988
 20 Mo   -0.13150    0.09870    1.78531
 21 O    -0.03687   -0.24007   -0.42789
 22 O     0.05107   -0.09140   -0.14381
 23 O     0.06350    0.01703   -0.15302
 24 O     0.00632    0.00278    0.79375
 25 Mo   -0.00500   -0.03633   -3.11576
 26 Mo    0.00002   -0.00230    2.35934
 27 O     2.47220    0.00076   -0.42639
 28 O    -2.47332   -0.00187   -0.42600
 29 O     0.00059    0.02970    2.36776
 30 O    -0.00055   -0.01675   -3.02101
 31 Mo    0.00455    0.23330    0.09439
 32 Mo    0.00874   -0.02642   -0.40188
 33 O     2.62639   -0.01888   -0.24138
 34 O    -2.63401   -0.00863   -0.24337
 35 O     0.00044    0.07254    2.22455
 36 O    -0.00146   -0.03916    0.10359
 37 Mo   -0.01179    0.12299    0.18820
 38 Mo   -0.00709    0.02247   -0.02738
 39 O     0.00247   -0.03410   -0.02382
 40 O    -0.00711   -0.04608   -0.01937
 41 O    -0.05109   -0.26298    0.77448
 42 O    -0.00740   -0.00650    0.02482
 43 Mo    0.03018   -0.14630    0.01780
 44 Mo    0.01337    0.06853   -3.15038
 45 O    -0.00565    0.38757    0.12915
 46 O    -0.06075    0.51346   -0.11656
 47 O     0.03186   -0.14857    0.15224
 48 O    -0.00513    0.00130    0.79083
 49 Mo   -0.00071    0.00139   -3.10983
 50 Mo   -0.00086   -0.00042    2.34846
 51 O     2.46221    0.00123   -0.42700
 52 O    -2.46168   -0.00097   -0.42630
 53 O    -0.00142    0.01824    2.37300
 54 O    -0.00032    0.01350   -3.01827
 55 Mo    0.00479   -0.02527    0.29070
 56 Mo   -0.00517   -0.06589   -0.24407
 57 O     2.60984    0.02112   -0.25147
 58 O    -2.61612    0.02620   -0.25722
 59 O    -0.00456   -0.03331    2.41862
 60 O    -0.00983   -0.02388    0.08773
 61 Mo    0.04029    0.21578   -0.01062
 62 Mo   -0.00704   -0.07396   -0.01352
 63 O    -0.02099    0.00247    0.01041
 64 O     0.02010    0.03571   -0.00236
 65 O    -0.00563   -0.02431    0.02264
 66 O     0.00780   -0.00783    0.01269
 67 Mo    0.01275    0.39111   -0.06949
 68 Mo    0.08674    0.22698    0.16387
 69 O    -0.04174   -0.35027    0.62249
 70 O    -0.00212   -0.35052    0.56650
 71 O     0.00238   -0.06415   -0.14439
 72 N    -0.01444    0.05871   -0.00068
 73 N     0.06709   -0.07575    0.01236
 74 O    -0.01396   -0.01187    0.21864
 75 H    -0.06662   -0.05914   -0.14390

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.501729    1.520781   24.508120    ( 0.0000,  0.0000,  0.0000)
  73 N      3.825354    1.480731   25.653237    ( 0.0000,  0.0000,  0.0000)
  74 O      3.270395    2.547132   26.557425    ( 0.0000,  0.0000,  0.0000)
  75 H      2.530993    2.983178   26.073650    ( 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  14:36:00  -2.58   +inf  -637.414816    3      1      
iter:   2  14:38:20  -3.09  -2.94  -637.918756    3      1      
iter:   3  14:40:39  -3.45  -2.27  -637.406848    3      1      
iter:   4  14:42:57  -3.88  -3.51  -637.407676    3      1      
iter:   5  14:45:16  -4.10  -3.56  -637.406935    3      1      
iter:   6  14:47:36  -4.16  -3.60  -637.406158    3      1      
iter:   7  14:49:56  -4.27  -3.90  -637.407103    2      1      
iter:   8  14:52:18  -4.49  -3.76  -637.404025    3      1      
iter:   9  14:54:37  -4.76  -3.42  -637.405529    3      1      
iter:  10  14:56:59  -5.07  -4.19  -637.405566    3      1      
iter:  11  14:59:20  -5.27  -4.00  -637.405620    3      1      
iter:  12  15:01:41  -5.38  -4.11  -637.404883    3      1      
iter:  13  15:03:59  -5.66  -4.09  -637.405712    2      1      
iter:  14  15:06:19  -5.93  -4.37  -637.405398    2      1      
iter:  15  15:08:38  -6.17  -4.60  -637.405514    2      1      
iter:  16  15:10:56  -6.32  -4.74  -637.405544    2      1      
iter:  17  15:13:13  -6.65  -4.74  -637.405282    2      1      
iter:  18  15:15:30  -7.11  -4.64  -637.405442    2      1      
iter:  19  15:17:47  -7.19  -4.94  -637.405390    2      1      
iter:  20  15:20:03  -7.38  -4.85  -637.405307    2      1      
iter:  21  15:22:18  -7.39  -4.74  -637.405395    2      1      
iter:  22  15:24:35  -7.66  -5.08  -637.405437    2      1      

Converged after 22 iterations.

Dipole moment: (-56.431927, -47.141719, -0.588810) |e|*Ang

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

Kinetic:       +214.969649
Potential:     -422.733450
External:        +0.000000
XC:            -441.967330
Entropy (-ST):   -1.304404
Local:          +12.977896
--------------------------
Free energy:   -638.057639
Extrapolated:  -637.405437

Fermi level: -5.42488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.33691    0.06517
  0   319     -5.33529    0.06442
  0   320     -5.29630    0.04813
  0   321     -5.20177    0.02155

  1   318     -5.55542    0.34967
  1   319     -5.52571    0.32564
  1   320     -5.50564    0.30738
  1   321     -5.45839    0.25911



Forces in eV/Ang:
  0 O    -0.00040    0.00548    0.78696
  1 Mo    0.00401   -0.00405   -3.09786
  2 Mo   -0.00058    0.00229    2.36421
  3 O     2.47212    0.00243   -0.42191
  4 O    -2.46995   -0.00015   -0.42356
  5 O     0.00164    0.01197    2.38927
  6 O    -0.00009    0.00414   -3.05623
  7 Mo   -0.00262   -0.17795    0.01278
  8 Mo   -0.00689    0.04634   -0.46196
  9 O     2.59892    0.02215   -0.18790
 10 O    -2.59483    0.03336   -0.19407
 11 O     0.00032   -0.00200    2.28675
 12 O     0.00460    0.02599    0.00103
 13 Mo    0.04413   -0.13722   -0.05380
 14 Mo   -0.01258    0.03710    0.03251
 15 O     0.03308    0.01318   -0.02627
 16 O    -0.02851    0.02221   -0.01934
 17 O     0.02931   -0.18226   -0.50323
 18 O     0.00793   -0.02305   -0.02761
 19 Mo   -0.03038    0.05052    0.14996
 20 Mo   -0.13431    0.08352    1.83964
 21 O    -0.02632   -0.24939   -0.43786
 22 O     0.04631   -0.09471   -0.14728
 23 O     0.06284    0.01764   -0.15214
 24 O     0.00643    0.00276    0.79298
 25 Mo   -0.00511   -0.03590   -3.11524
 26 Mo    0.00003   -0.00227    2.35944
 27 O     2.47286    0.00080   -0.42636
 28 O    -2.47402   -0.00186   -0.42596
 29 O     0.00060    0.02967    2.36802
 30 O    -0.00056   -0.01687   -3.02089
 31 Mo    0.00467    0.23323    0.09449
 32 Mo    0.00881   -0.02656   -0.40071
 33 O     2.62662   -0.01896   -0.24157
 34 O    -2.63441   -0.00847   -0.24352
 35 O     0.00047    0.07258    2.22486
 36 O    -0.00142   -0.03929    0.10172
 37 Mo   -0.01406    0.12626    0.18620
 38 Mo   -0.00704    0.02368   -0.02520
 39 O     0.00318   -0.03474   -0.02376
 40 O    -0.00767   -0.04698   -0.01907
 41 O    -0.05060   -0.26751    0.78065
 42 O    -0.00793   -0.00489    0.02338
 43 Mo    0.03239   -0.14588    0.01636
 44 Mo    0.01112    0.06509   -3.15089
 45 O    -0.00140    0.38590    0.13707
 46 O    -0.07056    0.51739   -0.11727
 47 O     0.03118   -0.14950    0.15540
 48 O    -0.00527    0.00137    0.79010
 49 Mo   -0.00063    0.00122   -3.10914
 50 Mo   -0.00087   -0.00048    2.34857
 51 O     2.46280    0.00125   -0.42702
 52 O    -2.46229   -0.00099   -0.42631
 53 O    -0.00149    0.01837    2.37332
 54 O    -0.00032    0.01360   -3.01813
 55 Mo    0.00481   -0.02527    0.29080
 56 Mo   -0.00516   -0.06549   -0.24366
 57 O     2.61016    0.02113   -0.25159
 58 O    -2.61640    0.02628   -0.25730
 59 O    -0.00458   -0.03342    2.41923
 60 O    -0.01002   -0.02359    0.08734
 61 Mo    0.04068    0.21508   -0.00789
 62 Mo   -0.00713   -0.07472   -0.01211
 63 O    -0.02090    0.00225    0.01030
 64 O     0.01995    0.03601   -0.00246
 65 O    -0.00581   -0.02697    0.02476
 66 O     0.00833   -0.00917    0.01244
 67 Mo    0.01268    0.39046   -0.07375
 68 Mo    0.09023    0.23391    0.16019
 69 O    -0.04319   -0.34883    0.62282
 70 O    -0.00078   -0.35015    0.56683
 71 O     0.00209   -0.06402   -0.14274
 72 N     0.01039    0.10919    0.00135
 73 N     0.08337   -0.08232   -0.02225
 74 O    -0.06986    0.05058    0.19982
 75 H    -0.01681   -0.10979   -0.14357

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.501639    1.511487   24.510581    ( 0.0000,  0.0000,  0.0000)
  73 N      3.830009    1.483270   25.655636    ( 0.0000,  0.0000,  0.0000)
  74 O      3.253866    2.531928   26.559065    ( 0.0000,  0.0000,  0.0000)
  75 H      2.501829    2.957921   26.084213    ( 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  15:31:59  -2.55   +inf  -637.411283    3      1      
iter:   2  15:34:19  -3.31  -3.44  -637.417349    2      1      
iter:   3  15:36:39  -3.69  -2.92  -637.410813    3      1      
iter:   4  15:39:01  -3.89  -3.56  -637.408461    2      1      
iter:   5  15:41:22  -4.03  -3.55  -637.410680    3      1      
iter:   6  15:43:42  -4.14  -3.48  -637.408323    2      1      
iter:   7  15:46:03  -4.31  -3.82  -637.407005    3      1      
iter:   8  15:48:23  -4.62  -4.16  -637.408353    2      1      
iter:   9  15:50:42  -4.85  -3.81  -637.405835    2      1      
iter:  10  15:53:02  -5.07  -3.73  -637.407027    3      1      
iter:  11  15:55:21  -5.45  -4.18  -637.406613    2      1      
iter:  12  15:57:36  -5.61  -4.14  -637.407149    3      1      
iter:  13  15:59:45  -5.75  -4.37  -637.407101    2      1      
iter:  14  16:01:52  -5.97  -4.73  -637.406783    2      1      
iter:  15  16:03:58  -6.37  -4.42  -637.407456    2      1      
iter:  16  16:06:05  -6.58  -4.34  -637.406792    2      1      
iter:  17  16:08:12  -6.54  -4.51  -637.407301    2      1      
iter:  18  16:10:19  -6.81  -4.44  -637.406961    2      1      
iter:  19  16:12:24  -7.13  -4.99  -637.406994    2      1      
iter:  20  16:14:29  -7.41  -5.17  -637.407101    2      1      

Converged after 20 iterations.

Dipole moment: (-56.437368, -47.143911, -0.578400) |e|*Ang

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

Kinetic:       +214.809264
Potential:     -422.579497
External:        +0.000000
XC:            -441.963271
Entropy (-ST):   -1.303947
Local:          +12.978377
--------------------------
Free energy:   -638.059074
Extrapolated:  -637.407101

Fermi level: -5.41515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.32715    0.06515
  0   319     -5.32493    0.06414
  0   320     -5.28637    0.04805
  0   321     -5.19163    0.02148

  1   318     -5.54507    0.34920
  1   319     -5.51587    0.32555
  1   320     -5.49587    0.30735
  1   321     -5.44863    0.25908



Forces in eV/Ang:
  0 O    -0.00037    0.00545    0.78688
  1 Mo    0.00407   -0.00436   -3.09832
  2 Mo   -0.00057    0.00231    2.36323
  3 O     2.47180    0.00245   -0.42206
  4 O    -2.46958   -0.00019   -0.42373
  5 O     0.00164    0.01195    2.38913
  6 O    -0.00009    0.00417   -3.05634
  7 Mo   -0.00271   -0.17793    0.01291
  8 Mo   -0.00681    0.04601   -0.46038
  9 O     2.59917    0.02201   -0.18798
 10 O    -2.59499    0.03338   -0.19415
 11 O     0.00031   -0.00199    2.28685
 12 O     0.00477    0.02565   -0.00060
 13 Mo    0.04470   -0.13768   -0.05429
 14 Mo   -0.01272    0.03712    0.03232
 15 O     0.03382    0.01405   -0.02635
 16 O    -0.02913    0.02308   -0.01957
 17 O     0.03060   -0.17683   -0.50139
 18 O     0.00801   -0.02350   -0.02698
 19 Mo   -0.03328    0.04947    0.15062
 20 Mo   -0.13641    0.06531    1.89747
 21 O    -0.01512   -0.25888   -0.44926
 22 O     0.04189   -0.09652   -0.14963
 23 O     0.06614    0.01754   -0.15015
 24 O     0.00650    0.00273    0.79266
 25 Mo   -0.00520   -0.03544   -3.11563
 26 Mo    0.00004   -0.00225    2.35839
 27 O     2.47251    0.00084   -0.42652
 28 O    -2.47371   -0.00185   -0.42611
 29 O     0.00058    0.02960    2.36788
 30 O    -0.00058   -0.01694   -3.02087
 31 Mo    0.00477    0.23325    0.09474
 32 Mo    0.00888   -0.02666   -0.39962
 33 O     2.62663   -0.01904   -0.24167
 34 O    -2.63455   -0.00836   -0.24360
 35 O     0.00049    0.07258    2.22522
 36 O    -0.00133   -0.03974    0.09989
 37 Mo   -0.01578    0.12978    0.18253
 38 Mo   -0.00707    0.02470   -0.02452
 39 O     0.00404   -0.03562   -0.02379
 40 O    -0.00848   -0.04797   -0.01897
 41 O    -0.05011   -0.27208    0.78733
 42 O    -0.00836   -0.00326    0.02242
 43 Mo    0.03593   -0.14495    0.01417
 44 Mo    0.00916    0.06247   -3.15541
 45 O     0.00539    0.38444    0.13981
 46 O    -0.08210    0.51869   -0.11771
 47 O     0.03170   -0.15048    0.15914
 48 O    -0.00539    0.00144    0.78983
 49 Mo   -0.00056    0.00102   -3.10934
 50 Mo   -0.00089   -0.00052    2.34755
 51 O     2.46237    0.00127   -0.42723
 52 O    -2.46189   -0.00102   -0.42652
 53 O    -0.00155    0.01852    2.37325
 54 O    -0.00030    0.01368   -3.01806
 55 Mo    0.00481   -0.02527    0.29105
 56 Mo   -0.00518   -0.06510   -0.24336
 57 O     2.61025    0.02115   -0.25167
 58 O    -2.61643    0.02635   -0.25736
 59 O    -0.00462   -0.03354    2.41987
 60 O    -0.01026   -0.02313    0.08704
 61 Mo    0.04099    0.21465   -0.00612
 62 Mo   -0.00725   -0.07544   -0.01253
 63 O    -0.02042    0.00203    0.01003
 64 O     0.01938    0.03618   -0.00267
 65 O    -0.00577   -0.02969    0.02603
 66 O     0.00876   -0.01072    0.01280
 67 Mo    0.01314    0.38946   -0.07814
 68 Mo    0.09384    0.24231    0.15818
 69 O    -0.04356   -0.34759    0.62162
 70 O    -0.00052   -0.34976    0.56590
 71 O     0.00271   -0.06312   -0.14038
 72 N     0.00321    0.12629    0.01369
 73 N     0.06496   -0.11059   -0.07349
 74 O    -0.10807    0.08047    0.26792
 75 H     0.01416   -0.13477   -0.15805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.501969    1.501703   24.514589    ( 0.0000,  0.0000,  0.0000)
  73 N      3.835425    1.485778   25.659014    ( 0.0000,  0.0000,  0.0000)
  74 O      3.235445    2.517615   26.563512    ( 0.0000,  0.0000,  0.0000)
  75 H      2.473303    2.931151   26.092554    ( 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  16:27:08  -2.52   +inf  -637.408634    3      1      
iter:   2  16:29:14  -3.23  -3.18  -637.552871    3      1      
iter:   3  16:31:20  -3.60  -2.56  -637.410458    3      1      
iter:   4  16:33:25  -3.91  -3.60  -637.411207    3      1      
iter:   5  16:35:32  -3.96  -3.61  -637.408403    2      1      
iter:   6  16:37:38  -4.00  -3.67  -637.410242    3      1      
iter:   7  16:39:46  -4.27  -3.74  -637.408550    3      1      
iter:   8  16:41:53  -4.49  -4.07  -637.408728    2      1      
iter:   9  16:44:01  -4.73  -4.28  -637.408867    2      1      
iter:  10  16:46:08  -5.02  -4.38  -637.408260    2      1      
iter:  11  16:48:15  -5.42  -4.07  -637.409086    2      1      
iter:  12  16:50:23  -5.69  -4.29  -637.408775    2      1      
iter:  13  16:52:30  -5.88  -4.44  -637.409115    2      1      
iter:  14  16:54:38  -6.09  -4.22  -637.408805    2      1      
iter:  15  16:56:45  -6.23  -4.60  -637.408970    2      1      
iter:  16  16:58:52  -6.45  -4.50  -637.408212    2      1      
iter:  17  17:00:59  -6.41  -4.18  -637.409020    2      1      
iter:  18  17:03:05  -6.78  -4.50  -637.408916    2      1      
iter:  19  17:05:11  -6.98  -4.73  -637.408801    2      1      
iter:  20  17:07:15  -7.18  -5.04  -637.408781    2      1      
iter:  21  17:09:09  -7.53  -5.19  -637.408778    2      1      

Converged after 21 iterations.

Dipole moment: (-56.441609, -47.145975, -0.576037) |e|*Ang

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

Kinetic:       +214.567136
Potential:     -422.374055
External:        +0.000000
XC:            -441.929525
Entropy (-ST):   -1.303803
Local:          +12.979568
--------------------------
Free energy:   -638.060679
Extrapolated:  -637.408778

Fermi level: -5.41266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.32469    0.06516
  0   319     -5.32138    0.06365
  0   320     -5.28408    0.04813
  0   321     -5.18867    0.02138

  1   318     -5.54171    0.34854
  1   319     -5.51345    0.32560
  1   320     -5.49317    0.30713
  1   321     -5.44637    0.25932



Forces in eV/Ang:
  0 O    -0.00035    0.00541    0.78691
  1 Mo    0.00410   -0.00472   -3.09829
  2 Mo   -0.00056    0.00233    2.36391
  3 O     2.47228    0.00244   -0.42192
  4 O    -2.47003   -0.00026   -0.42360
  5 O     0.00163    0.01190    2.38937
  6 O    -0.00010    0.00420   -3.05618
  7 Mo   -0.00276   -0.17785    0.01282
  8 Mo   -0.00672    0.04567   -0.45864
  9 O     2.59945    0.02189   -0.18791
 10 O    -2.59524    0.03336   -0.19411
 11 O     0.00032   -0.00201    2.28665
 12 O     0.00491    0.02526   -0.00217
 13 Mo    0.04494   -0.13806   -0.05482
 14 Mo   -0.01277    0.03699    0.03237
 15 O     0.03430    0.01488   -0.02640
 16 O    -0.02944    0.02384   -0.01983
 17 O     0.03121   -0.17096   -0.49570
 18 O     0.00813   -0.02404   -0.02716
 19 Mo   -0.03783    0.04865    0.15223
 20 Mo   -0.13468    0.05093    1.95804
 21 O    -0.00399   -0.26671   -0.45877
 22 O     0.03839   -0.09781   -0.15241
 23 O     0.06544    0.01802   -0.15081
 24 O     0.00654    0.00271    0.79242
 25 Mo   -0.00524   -0.03493   -3.11549
 26 Mo    0.00006   -0.00221    2.35901
 27 O     2.47299    0.00088   -0.42639
 28 O    -2.47422   -0.00183   -0.42596
 29 O     0.00059    0.02955    2.36813
 30 O    -0.00058   -0.01707   -3.02059
 31 Mo    0.00486    0.23321    0.09477
 32 Mo    0.00887   -0.02679   -0.39826
 33 O     2.62670   -0.01909   -0.24163
 34 O    -2.63472   -0.00829   -0.24354
 35 O     0.00049    0.07261    2.22532
 36 O    -0.00129   -0.04005    0.09782
 37 Mo   -0.01738    0.13371    0.17842
 38 Mo   -0.00705    0.02581   -0.02309
 39 O     0.00468   -0.03647   -0.02390
 40 O    -0.00903   -0.04897   -0.01889
 41 O    -0.04955   -0.27720    0.79311
 42 O    -0.00870   -0.00155    0.02036
 43 Mo    0.03801   -0.14412    0.01483
 44 Mo    0.00833    0.05673   -3.15447
 45 O     0.00930    0.38133    0.14733
 46 O    -0.09091    0.51799   -0.11284
 47 O     0.03090   -0.15032    0.16076
 48 O    -0.00547    0.00152    0.78964
 49 Mo   -0.00049    0.00081   -3.10904
 50 Mo   -0.00090   -0.00057    2.34816
 51 O     2.46276    0.00128   -0.42715
 52 O    -2.46229   -0.00102   -0.42643
 53 O    -0.00160    0.01870    2.37352
 54 O    -0.00029    0.01379   -3.01776
 55 Mo    0.00481   -0.02526    0.29106
 56 Mo   -0.00515   -0.06469   -0.24287
 57 O     2.61042    0.02119   -0.25160
 58 O    -2.61652    0.02641   -0.25726
 59 O    -0.00463   -0.03367    2.42032
 60 O    -0.01035   -0.02278    0.08659
 61 Mo    0.04100    0.21396   -0.00407
 62 Mo   -0.00736   -0.07610   -0.01217
 63 O    -0.02035    0.00198    0.00945
 64 O     0.01931    0.03639   -0.00318
 65 O    -0.00588   -0.03237    0.02799
 66 O     0.00932   -0.01231    0.01210
 67 Mo    0.01309    0.38765   -0.07870
 68 Mo    0.09715    0.25022    0.15511
 69 O    -0.04486   -0.34632    0.62122
 70 O     0.00100   -0.34946    0.56529
 71 O     0.00247   -0.06353   -0.13979
 72 N    -0.02536    0.17694   -0.02811
 73 N     0.07895   -0.10633   -0.11658
 74 O    -0.08251    0.12214    0.25175
 75 H     0.02489   -0.15692   -0.16401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.501392    1.496575   24.518650    ( 0.0000,  0.0000,  0.0000)
  73 N      3.841411    1.486564   25.661248    ( 0.0000,  0.0000,  0.0000)
  74 O      3.219141    2.508976   26.572314    ( 0.0000,  0.0000,  0.0000)
  75 H      2.450865    2.905777   26.094896    ( 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  17:17:58  -2.62   +inf  -637.431057    3      1      
iter:   2  17:20:06  -3.28  -3.12  -637.544481    3      1      
iter:   3  17:22:13  -3.63  -2.49  -637.430610    3      1      
iter:   4  17:24:20  -3.94  -3.09  -637.419390    3      1      
iter:   5  17:26:26  -4.13  -3.43  -637.413657    3      1      
iter:   6  17:28:32  -4.34  -3.68  -637.414756    2      1      
iter:   7  17:30:37  -4.52  -3.81  -637.412572    2      1      
iter:   8  17:32:43  -4.48  -3.69  -637.414496    3      1      
iter:   9  17:34:50  -4.85  -3.94  -637.414166    2      1      
iter:  10  17:36:57  -5.14  -4.03  -637.413357    3      1      
iter:  11  17:39:03  -5.33  -3.84  -637.413621    3      1      
iter:  12  17:41:09  -5.71  -4.54  -637.413332    2      1      
iter:  13  17:43:16  -5.97  -4.39  -637.413822    2      1      
iter:  14  17:45:23  -6.15  -4.37  -637.413309    2      1      
iter:  15  17:47:32  -6.41  -4.43  -637.413710    2      1      
iter:  16  17:49:41  -6.79  -4.60  -637.413500    2      1      
iter:  17  17:51:49  -6.76  -4.87  -637.413713    2      1      
iter:  18  17:53:56  -7.37  -4.75  -637.413581    2      1      
iter:  19  17:56:05  -7.58  -5.03  -637.413592    2      1      

Converged after 19 iterations.

Dipole moment: (-56.442078, -47.146543, -0.590855) |e|*Ang

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

Kinetic:       +214.221764
Potential:     -422.129149
External:        +0.000000
XC:            -441.833218
Entropy (-ST):   -1.303671
Local:          +12.978846
--------------------------
Free energy:   -638.065427
Extrapolated:  -637.413592

Fermi level: -5.42705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.33900    0.06513
  0   319     -5.33488    0.06325
  0   320     -5.29847    0.04813
  0   321     -5.20256    0.02129

  1   318     -5.55550    0.34810
  1   319     -5.52778    0.32555
  1   320     -5.50737    0.30696
  1   321     -5.46088    0.25946



Forces in eV/Ang:
  0 O    -0.00033    0.00538    0.78743
  1 Mo    0.00410   -0.00498   -3.09941
  2 Mo   -0.00054    0.00235    2.36313
  3 O     2.47221    0.00244   -0.42202
  4 O    -2.46996   -0.00027   -0.42370
  5 O     0.00161    0.01187    2.38958
  6 O    -0.00010    0.00424   -3.05605
  7 Mo   -0.00275   -0.17782    0.01328
  8 Mo   -0.00663    0.04538   -0.45730
  9 O     2.59963    0.02191   -0.18787
 10 O    -2.59545    0.03334   -0.19406
 11 O     0.00034   -0.00202    2.28657
 12 O     0.00492    0.02502   -0.00330
 13 Mo    0.04491   -0.13776   -0.05578
 14 Mo   -0.01287    0.03702    0.03230
 15 O     0.03458    0.01559   -0.02645
 16 O    -0.02965    0.02442   -0.01996
 17 O     0.03293   -0.16930   -0.48857
 18 O     0.00823   -0.02439   -0.02704
 19 Mo   -0.03952    0.04826    0.15531
 20 Mo   -0.13862    0.04654    1.98563
 21 O     0.00050   -0.26816   -0.45997
 22 O     0.03657   -0.09716   -0.15304
 23 O     0.06704    0.01702   -0.15429
 24 O     0.00652    0.00269    0.79267
 25 Mo   -0.00522   -0.03451   -3.11651
 26 Mo    0.00006   -0.00222    2.35819
 27 O     2.47292    0.00089   -0.42649
 28 O    -2.47418   -0.00182   -0.42605
 29 O     0.00057    0.02947    2.36834
 30 O    -0.00059   -0.01717   -3.02037
 31 Mo    0.00488    0.23322    0.09531
 32 Mo    0.00883   -0.02685   -0.39710
 33 O     2.62678   -0.01912   -0.24159
 34 O    -2.63480   -0.00833   -0.24348
 35 O     0.00049    0.07258    2.22556
 36 O    -0.00126   -0.04039    0.09625
 37 Mo   -0.01783    0.13656    0.17486
 38 Mo   -0.00709    0.02625   -0.02222
 39 O     0.00504   -0.03723   -0.02385
 40 O    -0.00937   -0.04973   -0.01878
 41 O    -0.04885   -0.28184    0.79869
 42 O    -0.00888   -0.00059    0.01867
 43 Mo    0.03983   -0.14364    0.01535
 44 Mo    0.00838    0.05478   -3.15634
 45 O     0.01355    0.37834    0.14930
 46 O    -0.09854    0.51443   -0.10936
 47 O     0.03079   -0.14815    0.15755
 48 O    -0.00548    0.00159    0.78997
 49 Mo   -0.00046    0.00061   -3.10995
 50 Mo   -0.00090   -0.00059    2.34734
 51 O     2.46265    0.00128   -0.42728
 52 O    -2.46220   -0.00104   -0.42656
 53 O    -0.00161    0.01887    2.37376
 54 O    -0.00028    0.01387   -3.01750
 55 Mo    0.00482   -0.02525    0.29161
 56 Mo   -0.00515   -0.06440   -0.24223
 57 O     2.61055    0.02122   -0.25157
 58 O    -2.61660    0.02643   -0.25720
 59 O    -0.00461   -0.03374    2.42087
 60 O    -0.01030   -0.02287    0.08613
 61 Mo    0.04085    0.21369   -0.00264
 62 Mo   -0.00749   -0.07632   -0.01246
 63 O    -0.02023    0.00204    0.00890
 64 O     0.01921    0.03646   -0.00360
 65 O    -0.00576   -0.03394    0.02922
 66 O     0.00945   -0.01325    0.01173
 67 Mo    0.01312    0.38506   -0.07482
 68 Mo    0.09847    0.25527    0.15470
 69 O    -0.04623   -0.34515    0.61940
 70 O     0.00293   -0.34888    0.56333
 71 O     0.00258   -0.06398   -0.14184
 72 N    -0.00642    0.16238   -0.00761
 73 N     0.01820   -0.09330   -0.13943
 74 O    -0.12961    0.10457    0.19752
 75 H     0.06078   -0.16367   -0.11552

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.503628    1.499429   24.519582    ( 0.0000,  0.0000,  0.0000)
  73 N      3.844810    1.485276   25.660462    ( 0.0000,  0.0000,  0.0000)
  74 O      3.215950    2.514245   26.579002    ( 0.0000,  0.0000,  0.0000)
  75 H      2.458220    2.907017   26.086446    ( 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  18:12:21  -3.14   +inf  -637.420696    3      1      
iter:   2  18:14:29  -3.71  -3.54  -637.427533    3      1      
iter:   3  18:16:36  -3.98  -3.26  -637.420159    3      1      
iter:   4  18:18:42  -4.20  -3.10  -637.424545    3      1      
iter:   5  18:20:49  -4.38  -3.33  -637.416597    3      1      
iter:   6  18:22:54  -4.75  -3.67  -637.417965    3      1      
iter:   7  18:25:00  -4.69  -3.92  -637.416467    2      1      
iter:   8  18:27:07  -4.99  -3.97  -637.417684    2      1      
iter:   9  18:29:14  -5.46  -3.99  -637.417132    2      1      
iter:  10  18:31:20  -5.30  -4.25  -637.416764    2      1      
iter:  11  18:33:27  -5.53  -4.44  -637.417032    2      1      
iter:  12  18:35:34  -5.89  -4.57  -637.416739    2      1      
iter:  13  18:37:41  -6.11  -4.53  -637.416876    2      1      
iter:  14  18:39:49  -6.37  -4.82  -637.417156    2      1      
iter:  15  18:41:57  -6.67  -4.52  -637.416949    2      1      
iter:  16  18:44:02  -7.00  -4.94  -637.416874    2      1      
iter:  17  18:46:07  -6.99  -4.95  -637.416998    2      1      
iter:  18  18:48:12  -7.24  -4.90  -637.416826    2      1      
iter:  19  18:50:17  -7.64  -4.86  -637.416870    2      1      

Converged after 19 iterations.

Dipole moment: (-56.436317, -47.144219, -0.616287) |e|*Ang

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

Kinetic:       +214.221035
Potential:     -422.176308
External:        +0.000000
XC:            -441.787905
Entropy (-ST):   -1.304003
Local:          +12.978309
--------------------------
Free energy:   -638.068872
Extrapolated:  -637.416870

Fermi level: -5.45124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.36315    0.06511
  0   319     -5.35932    0.06336
  0   320     -5.32288    0.04821
  0   321     -5.22671    0.02128

  1   318     -5.57961    0.34803
  1   319     -5.55208    0.32565
  1   320     -5.53141    0.30682
  1   321     -5.48520    0.25960



Forces in eV/Ang:
  0 O    -0.00035    0.00538    0.78843
  1 Mo    0.00407   -0.00501   -3.09977
  2 Mo   -0.00054    0.00235    2.36365
  3 O     2.47228    0.00242   -0.42186
  4 O    -2.47006   -0.00027   -0.42353
  5 O     0.00160    0.01185    2.38968
  6 O    -0.00010    0.00424   -3.05634
  7 Mo   -0.00271   -0.17784    0.01362
  8 Mo   -0.00669    0.04539   -0.45730
  9 O     2.59973    0.02197   -0.18772
 10 O    -2.59560    0.03331   -0.19391
 11 O     0.00033   -0.00206    2.28672
 12 O     0.00482    0.02499   -0.00258
 13 Mo    0.04478   -0.13709   -0.05595
 14 Mo   -0.01287    0.03703    0.03235
 15 O     0.03419    0.01546   -0.02623
 16 O    -0.02936    0.02424   -0.01971
 17 O     0.03179   -0.17128   -0.48562
 18 O     0.00830   -0.02427   -0.02732
 19 Mo   -0.03916    0.04916    0.15856
 20 Mo   -0.13431    0.05980    1.95778
 21 O    -0.00344   -0.26348   -0.45460
 22 O     0.03858   -0.09494   -0.14974
 23 O     0.06525    0.01679   -0.15994
 24 O     0.00648    0.00269    0.79365
 25 Mo   -0.00517   -0.03451   -3.11690
 26 Mo    0.00005   -0.00224    2.35873
 27 O     2.47303    0.00088   -0.42632
 28 O    -2.47427   -0.00181   -0.42589
 29 O     0.00057    0.02947    2.36844
 30 O    -0.00057   -0.01720   -3.02069
 31 Mo    0.00481    0.23324    0.09565
 32 Mo    0.00883   -0.02685   -0.39686
 33 O     2.62697   -0.01907   -0.24142
 34 O    -2.63490   -0.00843   -0.24332
 35 O     0.00045    0.07255    2.22577
 36 O    -0.00132   -0.04017    0.09650
 37 Mo   -0.01675    0.13533    0.17546
 38 Mo   -0.00710    0.02596   -0.02174
 39 O     0.00472   -0.03718   -0.02365
 40 O    -0.00901   -0.04955   -0.01871
 41 O    -0.04883   -0.28199    0.79873
 42 O    -0.00850   -0.00087    0.01801
 43 Mo    0.03625   -0.14387    0.02027
 44 Mo    0.01101    0.05577   -3.15328
 45 O     0.01311    0.37818    0.14942
 46 O    -0.09368    0.50971   -0.10258
 47 O     0.03020   -0.14540    0.15256
 48 O    -0.00542    0.00159    0.79095
 49 Mo   -0.00050    0.00061   -3.11037
 50 Mo   -0.00089   -0.00057    2.34786
 51 O     2.46277    0.00129   -0.42710
 52 O    -2.46230   -0.00102   -0.42638
 53 O    -0.00158    0.01891    2.37384
 54 O    -0.00029    0.01392   -3.01781
 55 Mo    0.00480   -0.02522    0.29199
 56 Mo   -0.00515   -0.06442   -0.24187
 57 O     2.61067    0.02123   -0.25143
 58 O    -2.61675    0.02643   -0.25709
 59 O    -0.00460   -0.03371    2.42110
 60 O    -0.01014   -0.02331    0.08620
 61 Mo    0.04057    0.21354   -0.00214
 62 Mo   -0.00745   -0.07608   -0.01214
 63 O    -0.02073    0.00224    0.00882
 64 O     0.01971    0.03643   -0.00367
 65 O    -0.00577   -0.03303    0.03013
 66 O     0.00938   -0.01296    0.01113
 67 Mo    0.01276    0.38353   -0.06525
 68 Mo    0.09718    0.25221    0.15506
 69 O    -0.04758   -0.34542    0.61927
 70 O     0.00468   -0.34904    0.56301
 71 O     0.00218   -0.06615   -0.14599
 72 N    -0.00539    0.16717    0.00787
 73 N     0.02169   -0.07085   -0.13137
 74 O    -0.04668    0.02860    0.15720
 75 H    -0.00981   -0.10684   -0.11254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.505340    1.510819   24.517700    ( 0.0000,  0.0000,  0.0000)
  73 N      3.847234    1.480313   25.654771    ( 0.0000,  0.0000,  0.0000)
  74 O      3.217680    2.525849   26.587616    ( 0.0000,  0.0000,  0.0000)
  75 H      2.471230    2.913700   26.073470    ( 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  19:02:33  -2.63   +inf  -637.456054    3      1      
iter:   2  19:05:02  -3.06  -2.96  -637.799274    3      1      
iter:   3  19:07:29  -3.36  -2.27  -637.437327    3      1      
iter:   4  19:09:57  -3.64  -3.14  -637.432700    3      1      
iter:   5  19:12:26  -3.94  -3.23  -637.420577    3      1      
iter:   6  19:14:55  -4.37  -3.58  -637.420775    3      1      
iter:   7  19:17:22  -3.91  -3.76  -637.419417    3      1      
iter:   8  19:19:52  -4.60  -3.94  -637.418337    3      1      
iter:   9  19:22:19  -4.60  -3.66  -637.426555    3      1      
iter:  10  19:24:47  -4.70  -3.34  -637.419764    2      1      
iter:  11  19:27:14  -4.90  -3.86  -637.418714    3      1      
iter:  12  19:29:40  -5.16  -3.89  -637.419583    3      1      
iter:  13  19:32:07  -5.39  -4.34  -637.419040    2      1      
iter:  14  19:34:32  -5.57  -4.37  -637.419455    2      1      
iter:  15  19:37:00  -5.88  -4.51  -637.419294    2      1      
iter:  16  19:39:25  -6.21  -4.66  -637.419306    2      1      
iter:  17  19:41:51  -6.46  -4.73  -637.419381    2      1      
iter:  18  19:44:18  -6.66  -4.66  -637.419175    2      1      
iter:  19  19:46:46  -7.03  -4.63  -637.419317    2      1      
iter:  20  19:49:14  -7.21  -5.01  -637.419232    2      1      
iter:  21  19:51:39  -7.21  -4.84  -637.419349    2      1      
iter:  22  19:54:03  -7.11  -5.07  -637.419341    2      1      
iter:  23  19:56:11  -7.44  -5.19  -637.419308    2      1      

Converged after 23 iterations.

Dipole moment: (-56.426972, -47.141413, -0.657061) |e|*Ang

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

Kinetic:       +214.324146
Potential:     -422.352813
External:        +0.000000
XC:            -441.714378
Entropy (-ST):   -1.304288
Local:          +12.975881
--------------------------
Free energy:   -638.071452
Extrapolated:  -637.419308

Fermi level: -5.49052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.40226    0.06503
  0   319     -5.39961    0.06382
  0   320     -5.36194    0.04813
  0   321     -5.26614    0.02131

  1   318     -5.61937    0.34840
  1   319     -5.59130    0.32560
  1   320     -5.57072    0.30685
  1   321     -5.52438    0.25949



Forces in eV/Ang:
  0 O    -0.00040    0.00540    0.79004
  1 Mo    0.00403   -0.00488   -3.10104
  2 Mo   -0.00055    0.00235    2.36349
  3 O     2.47158    0.00239   -0.42183
  4 O    -2.46942   -0.00023   -0.42348
  5 O     0.00161    0.01187    2.38932
  6 O    -0.00009    0.00425   -3.05734
  7 Mo   -0.00261   -0.17794    0.01319
  8 Mo   -0.00685    0.04551   -0.45885
  9 O     2.59963    0.02212   -0.18800
 10 O    -2.59554    0.03328   -0.19416
 11 O     0.00033   -0.00207    2.28699
 12 O     0.00460    0.02514   -0.00158
 13 Mo    0.04472   -0.13494   -0.05586
 14 Mo   -0.01285    0.03719    0.03249
 15 O     0.03379    0.01502   -0.02571
 16 O    -0.02928    0.02368   -0.01903
 17 O     0.03128   -0.18094   -0.48973
 18 O     0.00836   -0.02405   -0.02728
 19 Mo   -0.03423    0.04996    0.16176
 20 Mo   -0.13684    0.09525    1.87208
 21 O    -0.01587   -0.25186   -0.44001
 22 O     0.04212   -0.09074   -0.14319
 23 O     0.06594    0.01595   -0.16704
 24 O     0.00641    0.00271    0.79533
 25 Mo   -0.00507   -0.03471   -3.11819
 26 Mo    0.00003   -0.00228    2.35863
 27 O     2.47237    0.00087   -0.42627
 28 O    -2.47358   -0.00180   -0.42585
 29 O     0.00055    0.02949    2.36813
 30 O    -0.00055   -0.01711   -3.02175
 31 Mo    0.00465    0.23332    0.09515
 32 Mo    0.00890   -0.02673   -0.39794
 33 O     2.62704   -0.01893   -0.24165
 34 O    -2.63478   -0.00858   -0.24358
 35 O     0.00044    0.07253    2.22592
 36 O    -0.00138   -0.03984    0.09742
 37 Mo   -0.01432    0.13190    0.17849
 38 Mo   -0.00711    0.02513   -0.02201
 39 O     0.00430   -0.03682   -0.02307
 40 O    -0.00867   -0.04884   -0.01842
 41 O    -0.04887   -0.28025    0.79773
 42 O    -0.00792   -0.00180    0.01823
 43 Mo    0.03155   -0.14395    0.02506
 44 Mo    0.01393    0.06151   -3.15239
 45 O     0.01317    0.38040    0.14260
 46 O    -0.08579    0.50383   -0.09919
 47 O     0.03023   -0.14125    0.14324
 48 O    -0.00530    0.00155    0.79263
 49 Mo   -0.00061    0.00066   -3.11177
 50 Mo   -0.00086   -0.00054    2.34776
 51 O     2.46217    0.00127   -0.42702
 52 O    -2.46168   -0.00102   -0.42631
 53 O    -0.00150    0.01888    2.37345
 54 O    -0.00030    0.01383   -3.01889
 55 Mo    0.00481   -0.02522    0.29158
 56 Mo   -0.00520   -0.06471   -0.24218
 57 O     2.61061    0.02117   -0.25170
 58 O    -2.61681    0.02637   -0.25743
 59 O    -0.00458   -0.03367    2.42110
 60 O    -0.00989   -0.02444    0.08593
 61 Mo    0.04016    0.21361   -0.00223
 62 Mo   -0.00730   -0.07553   -0.01236
 63 O    -0.02080    0.00244    0.00939
 64 O     0.01981    0.03619   -0.00307
 65 O    -0.00570   -0.03032    0.03054
 66 O     0.00883   -0.01191    0.01113
 67 Mo    0.01256    0.38166   -0.05201
 68 Mo    0.09314    0.24296    0.15693
 69 O    -0.04839   -0.34647    0.61767
 70 O     0.00616   -0.34916    0.56140
 71 O     0.00233   -0.06835   -0.15276
 72 N     0.01252    0.10130    0.00322
 73 N     0.02655   -0.00818    0.01024
 74 O    -0.04729   -0.02809   -0.01163
 75 H     0.00562   -0.08510   -0.00967

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.504498    1.516613   24.515825    ( 0.0000,  0.0000,  0.0000)
  73 N      3.849601    1.476848   25.650275    ( 0.0000,  0.0000,  0.0000)
  74 O      3.211148    2.526014   26.592759    ( 0.0000,  0.0000,  0.0000)
  75 H      2.462894    2.902945   26.072989    ( 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  20:01:41  -3.05   +inf  -637.430692    3      1      
iter:   2  20:04:09  -3.58  -3.29  -637.472167    3      1      
iter:   3  20:06:38  -3.89  -2.66  -637.431277    3      1      
iter:   4  20:09:04  -4.19  -3.22  -637.423872    3      1      
iter:   5  20:11:31  -4.47  -3.61  -637.420265    3      1      
iter:   6  20:14:02  -4.81  -3.88  -637.421235    2      1      
iter:   7  20:16:32  -4.45  -3.93  -637.420022    2      1      
iter:   8  20:19:02  -5.03  -4.10  -637.421655    2      1      
iter:   9  20:21:31  -5.18  -3.84  -637.419325    3      1      
iter:  10  20:24:01  -5.35  -3.77  -637.419689    3      1      
iter:  11  20:26:29  -5.44  -4.04  -637.419910    2      1      
iter:  12  20:29:00  -5.78  -4.25  -637.420192    2      1      
iter:  13  20:31:29  -6.12  -4.67  -637.420164    2      1      
iter:  14  20:33:58  -6.33  -4.75  -637.420463    2      1      
iter:  15  20:36:24  -6.65  -4.56  -637.420187    2      1      
iter:  16  20:38:50  -6.84  -4.83  -637.420190    2      1      
iter:  17  20:41:11  -7.04  -4.91  -637.420278    2      1      
iter:  18  20:43:18  -7.19  -4.89  -637.420162    2      1      
iter:  19  20:45:26  -7.38  -4.94  -637.420151    2      1      
iter:  20  20:47:35  -7.54  -4.98  -637.420404    2      1      

Converged after 20 iterations.

Dipole moment: (-56.424392, -47.140942, -0.679464) |e|*Ang

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

Kinetic:       +214.350070
Potential:     -422.422691
External:        +0.000000
XC:            -441.671541
Entropy (-ST):   -1.303995
Local:          +12.975755
--------------------------
Free energy:   -638.072402
Extrapolated:  -637.420404

Fermi level: -5.51273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.42427    0.06494
  0   319     -5.42209    0.06395
  0   320     -5.38360    0.04792
  0   321     -5.28828    0.02130

  1   318     -5.64183    0.34859
  1   319     -5.61324    0.32536
  1   320     -5.59312    0.30703
  1   321     -5.54634    0.25922



Forces in eV/Ang:
  0 O    -0.00042    0.00540    0.79125
  1 Mo    0.00403   -0.00491   -3.10334
  2 Mo   -0.00054    0.00236    2.36134
  3 O     2.47017    0.00238   -0.42246
  4 O    -2.46803   -0.00023   -0.42411
  5 O     0.00161    0.01190    2.38848
  6 O    -0.00008    0.00428   -3.05847
  7 Mo   -0.00256   -0.17804    0.01235
  8 Mo   -0.00689    0.04543   -0.45946
  9 O     2.59951    0.02218   -0.18851
 10 O    -2.59543    0.03325   -0.19462
 11 O     0.00035   -0.00205    2.28682
 12 O     0.00451    0.02530   -0.00235
 13 Mo    0.04475   -0.13260   -0.05628
 14 Mo   -0.01286    0.03736    0.03180
 15 O     0.03390    0.01507   -0.02597
 16 O    -0.02958    0.02362   -0.01923
 17 O     0.03283   -0.18820   -0.49878
 18 O     0.00841   -0.02424   -0.02761
 19 Mo   -0.03191    0.04959    0.16504
 20 Mo   -0.14313    0.11822    1.83202
 21 O    -0.02062   -0.24593   -0.43160
 22 O     0.04109   -0.09025   -0.14236
 23 O     0.06490    0.01553   -0.16917
 24 O     0.00639    0.00271    0.79649
 25 Mo   -0.00502   -0.03464   -3.12046
 26 Mo    0.00002   -0.00230    2.35650
 27 O     2.47097    0.00087   -0.42689
 28 O    -2.47218   -0.00180   -0.42648
 29 O     0.00052    0.02947    2.36734
 30 O    -0.00055   -0.01707   -3.02291
 31 Mo    0.00455    0.23341    0.09433
 32 Mo    0.00901   -0.02667   -0.39847
 33 O     2.62696   -0.01886   -0.24211
 34 O    -2.63462   -0.00867   -0.24405
 35 O     0.00046    0.07253    2.22585
 36 O    -0.00139   -0.03989    0.09677
 37 Mo   -0.01332    0.13102    0.17838
 38 Mo   -0.00706    0.02493   -0.02322
 39 O     0.00449   -0.03694   -0.02331
 40 O    -0.00886   -0.04870   -0.01888
 41 O    -0.04871   -0.28072    0.79827
 42 O    -0.00763   -0.00185    0.01799
 43 Mo    0.02923   -0.14306    0.02831
 44 Mo    0.01480    0.06343   -3.15074
 45 O     0.01643    0.38116    0.14015
 46 O    -0.08605    0.50214   -0.09970
 47 O     0.02974   -0.13896    0.13861
 48 O    -0.00526    0.00155    0.79381
 49 Mo   -0.00065    0.00060   -3.11404
 50 Mo   -0.00085   -0.00052    2.34565
 51 O     2.46078    0.00127   -0.42765
 52 O    -2.46027   -0.00102   -0.42694
 53 O    -0.00147    0.01892    2.37267
 54 O    -0.00030    0.01378   -3.02004
 55 Mo    0.00482   -0.02521    0.29082
 56 Mo   -0.00527   -0.06480   -0.24244
 57 O     2.61046    0.02114   -0.25217
 58 O    -2.61673    0.02637   -0.25793
 59 O    -0.00458   -0.03370    2.42108
 60 O    -0.00980   -0.02530    0.08483
 61 Mo    0.04000    0.21341   -0.00258
 62 Mo   -0.00720   -0.07540   -0.01401
 63 O    -0.02049    0.00245    0.00919
 64 O     0.01945    0.03602   -0.00322
 65 O    -0.00569   -0.02924    0.03027
 66 O     0.00844   -0.01163    0.01139
 67 Mo    0.01234    0.38002   -0.04399
 68 Mo    0.09118    0.23899    0.15918
 69 O    -0.04868   -0.34655    0.61656
 70 O     0.00707   -0.34897    0.55989
 71 O     0.00176   -0.06899   -0.15537
 72 N     0.06155    0.02973    0.02972
 73 N    -0.00111    0.04554    0.06685
 74 O    -0.03887   -0.07232   -0.06305
 75 H     0.01186   -0.08148    0.02642

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.503832    1.519641   24.514758    ( 0.0000,  0.0000,  0.0000)
  73 N      3.854545    1.474077   25.645929    ( 0.0000,  0.0000,  0.0000)
  74 O      3.193886    2.517817   26.599846    ( 0.0000,  0.0000,  0.0000)
  75 H      2.435665    2.874173   26.078536    ( 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  20:53:05  -2.55   +inf  -637.462325    3      1      
iter:   2  20:55:33  -2.81  -2.69  -638.895562    3      1      
iter:   3  20:58:00  -3.15  -2.04  -637.436135    3      1      
iter:   4  21:00:28  -3.66  -3.01  -637.427675    3      1      
iter:   5  21:02:56  -4.00  -3.54  -637.425111    3      1      
iter:   6  21:05:22  -4.18  -3.74  -637.422108    3      1      
iter:   7  21:07:51  -4.34  -3.61  -637.423525    3      1      
iter:   8  21:10:20  -4.42  -3.75  -637.420959    2      1      
iter:   9  21:12:49  -4.63  -3.48  -637.429210    3      1      
iter:  10  21:15:19  -4.69  -3.34  -637.422274    3      1      
iter:  11  21:17:49  -5.15  -4.04  -637.423553    3      1      
iter:  12  21:20:19  -5.13  -3.90  -637.422071    2      1      
iter:  13  21:22:48  -5.43  -4.32  -637.422755    2      1      
iter:  14  21:25:19  -5.75  -4.19  -637.422105    2      1      
iter:  15  21:27:49  -6.13  -4.41  -637.422080    2      1      
iter:  16  21:30:18  -6.34  -4.43  -637.422581    2      1      
iter:  17  21:32:49  -6.60  -4.38  -637.422184    2      1      
iter:  18  21:35:16  -6.97  -4.66  -637.422228    2      1      
iter:  19  21:37:42  -6.85  -4.85  -637.422486    2      1      
iter:  20  21:40:08  -7.37  -4.61  -637.422282    2      1      
iter:  21  21:42:29  -7.64  -5.07  -637.422265    2      1      

Converged after 21 iterations.

Dipole moment: (-56.423867, -47.141663, -0.703377) |e|*Ang

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

Kinetic:       +214.295408
Potential:     -422.426099
External:        +0.000000
XC:            -441.614433
Entropy (-ST):   -1.304302
Local:          +12.975010
--------------------------
Free energy:   -638.074416
Extrapolated:  -637.422265

Fermi level: -5.53512

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.44666    0.06494
  0   319     -5.44375    0.06361
  0   320     -5.40661    0.04815
  0   321     -5.31035    0.02123

  1   318     -5.66347    0.34802
  1   319     -5.63578    0.32549
  1   320     -5.61515    0.30668
  1   321     -5.56909    0.25961



Forces in eV/Ang:
  0 O    -0.00044    0.00535    0.79160
  1 Mo    0.00406   -0.00508   -3.10317
  2 Mo   -0.00054    0.00238    2.36295
  3 O     2.47103    0.00236   -0.42196
  4 O    -2.46891   -0.00024   -0.42361
  5 O     0.00158    0.01184    2.38910
  6 O    -0.00008    0.00429   -3.05783
  7 Mo   -0.00253   -0.17799    0.01310
  8 Mo   -0.00690    0.04517   -0.45765
  9 O     2.59974    0.02219   -0.18818
 10 O    -2.59563    0.03320   -0.19427
 11 O     0.00037   -0.00209    2.28678
 12 O     0.00440    0.02502   -0.00295
 13 Mo    0.04502   -0.12981   -0.05560
 14 Mo   -0.01292    0.03744    0.03243
 15 O     0.03377    0.01551   -0.02580
 16 O    -0.02963    0.02387   -0.01911
 17 O     0.03503   -0.19452   -0.50902
 18 O     0.00848   -0.02469   -0.02733
 19 Mo   -0.02996    0.04865    0.16751
 20 Mo   -0.15195    0.13890    1.80889
 21 O    -0.02276   -0.24375   -0.42580
 22 O     0.03960   -0.09076   -0.14042
 23 O     0.06659    0.01537   -0.17171
 24 O     0.00638    0.00268    0.79665
 25 Mo   -0.00499   -0.03435   -3.12019
 26 Mo    0.00000   -0.00230    2.35804
 27 O     2.47187    0.00088   -0.42639
 28 O    -2.47309   -0.00180   -0.42598
 29 O     0.00051    0.02945    2.36801
 30 O    -0.00053   -0.01720   -3.02214
 31 Mo    0.00449    0.23335    0.09513
 32 Mo    0.00912   -0.02675   -0.39701
 33 O     2.62709   -0.01881   -0.24173
 34 O    -2.63469   -0.00874   -0.24367
 35 O     0.00045    0.07248    2.22597
 36 O    -0.00142   -0.03998    0.09583
 37 Mo   -0.01280    0.13145    0.17826
 38 Mo   -0.00705    0.02510   -0.02154
 39 O     0.00437   -0.03751   -0.02321
 40 O    -0.00874   -0.04906   -0.01887
 41 O    -0.04795   -0.28368    0.80392
 42 O    -0.00758   -0.00113    0.01648
 43 Mo    0.02826   -0.14223    0.02987
 44 Mo    0.01455    0.06492   -3.15070
 45 O     0.02340    0.38296    0.13762
 46 O    -0.09154    0.50077   -0.09999
 47 O     0.02938   -0.13592    0.13380
 48 O    -0.00524    0.00162    0.79403
 49 Mo   -0.00068    0.00044   -3.11373
 50 Mo   -0.00084   -0.00053    2.34720
 51 O     2.46165    0.00128   -0.42716
 52 O    -2.46113   -0.00102   -0.42646
 53 O    -0.00146    0.01905    2.37337
 54 O    -0.00031    0.01391   -3.01925
 55 Mo    0.00485   -0.02518    0.29156
 56 Mo   -0.00532   -0.06461   -0.24098
 57 O     2.61058    0.02113   -0.25181
 58 O    -2.61691    0.02641   -0.25761
 59 O    -0.00455   -0.03370    2.42141
 60 O    -0.00964   -0.02612    0.08399
 61 Mo    0.03977    0.21265   -0.00048
 62 Mo   -0.00720   -0.07536   -0.01323
 63 O    -0.02080    0.00259    0.00878
 64 O     0.01976    0.03604   -0.00351
 65 O    -0.00577   -0.02934    0.03255
 66 O     0.00827   -0.01198    0.01100
 67 Mo    0.01246    0.37705   -0.03592
 68 Mo    0.09013    0.23820    0.15711
 69 O    -0.05061   -0.34585    0.61515
 70 O     0.00986   -0.34827    0.55826
 71 O     0.00177   -0.07036   -0.15879
 72 N     0.09301   -0.04312    0.03962
 73 N    -0.07214    0.09298    0.10599
 74 O    -0.05486   -0.08564   -0.10804
 75 H     0.04457   -0.09284    0.06032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.503472    1.519484   24.514526    ( 0.0000,  0.0000,  0.0000)
  73 N      3.858600    1.472992   25.643602    ( 0.0000,  0.0000,  0.0000)
  74 O      3.176895    2.507886   26.605175    ( 0.0000,  0.0000,  0.0000)
  75 H      2.408182    2.845976   26.085578    ( 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  21:47:59  -2.63   +inf  -637.428722    3      1      
iter:   2  21:50:28  -3.45  -3.53  -637.432633    3      1      
iter:   3  21:52:58  -3.85  -2.95  -637.428558    3      1      
iter:   4  21:55:28  -4.04  -3.57  -637.425513    3      1      
iter:   5  21:57:59  -4.21  -3.80  -637.424936    3      1      
iter:   6  22:00:28  -4.46  -3.47  -637.424614    3      1      
iter:   7  22:02:59  -4.61  -3.93  -637.424845    3      1      
iter:   8  22:05:29  -4.80  -4.07  -637.422718    3      1      
iter:   9  22:07:59  -4.97  -3.56  -637.424730    2      1      
iter:  10  22:10:29  -5.21  -4.22  -637.424008    2      1      
iter:  11  22:12:56  -5.64  -4.32  -637.424502    2      1      
iter:  12  22:15:22  -5.73  -4.37  -637.424121    2      1      
iter:  13  22:17:49  -6.04  -4.37  -637.424366    2      1      
iter:  14  22:20:15  -6.24  -4.68  -637.424582    2      1      
iter:  15  22:22:43  -6.58  -4.44  -637.424195    2      1      
iter:  16  22:25:09  -6.93  -4.71  -637.424271    2      1      
iter:  17  22:27:36  -7.00  -5.06  -637.424241    2      1      
iter:  18  22:30:00  -7.45  -5.16  -637.424246    2      1      

Converged after 18 iterations.

Dipole moment: (-56.424682, -47.142717, -0.717644) |e|*Ang

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

Kinetic:       +214.215166
Potential:     -422.390596
External:        +0.000000
XC:            -441.570640
Entropy (-ST):   -1.304224
Local:          +12.973935
--------------------------
Free energy:   -638.076358
Extrapolated:  -637.424246

Fermi level: -5.54876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46025    0.06491
  0   319     -5.45668    0.06329
  0   320     -5.42029    0.04816
  0   321     -5.32369    0.02118

  1   318     -5.67661    0.34764
  1   319     -5.64942    0.32549
  1   320     -5.62866    0.30656
  1   321     -5.58284    0.25972



Forces in eV/Ang:
  0 O    -0.00044    0.00534    0.79224
  1 Mo    0.00408   -0.00530   -3.10350
  2 Mo   -0.00053    0.00241    2.36305
  3 O     2.47133    0.00232   -0.42168
  4 O    -2.46923   -0.00028   -0.42333
  5 O     0.00157    0.01184    2.38923
  6 O    -0.00008    0.00434   -3.05771
  7 Mo   -0.00251   -0.17801    0.01357
  8 Mo   -0.00689    0.04491   -0.45607
  9 O     2.59980    0.02219   -0.18807
 10 O    -2.59569    0.03317   -0.19413
 11 O     0.00038   -0.00211    2.28685
 12 O     0.00437    0.02476   -0.00420
 13 Mo    0.04520   -0.12826   -0.05562
 14 Mo   -0.01297    0.03749    0.03238
 15 O     0.03387    0.01591   -0.02576
 16 O    -0.02982    0.02414   -0.01913
 17 O     0.03667   -0.19731   -0.51571
 18 O     0.00854   -0.02506   -0.02727
 19 Mo   -0.02938    0.04730    0.16951
 20 Mo   -0.15778    0.14982    1.80617
 21 O    -0.02128   -0.24421   -0.42500
 22 O     0.03719   -0.09168   -0.14070
 23 O     0.06793    0.01564   -0.17281
 24 O     0.00638    0.00268    0.79713
 25 Mo   -0.00497   -0.03402   -3.12048
 26 Mo    0.00000   -0.00227    2.35808
 27 O     2.47217    0.00094   -0.42611
 28 O    -2.47340   -0.00174   -0.42570
 29 O     0.00049    0.02943    2.36815
 30 O    -0.00053   -0.01727   -3.02199
 31 Mo    0.00446    0.23336    0.09566
 32 Mo    0.00919   -0.02680   -0.39572
 33 O     2.62711   -0.01878   -0.24158
 34 O    -2.63469   -0.00879   -0.24353
 35 O     0.00046    0.07250    2.22630
 36 O    -0.00138   -0.04016    0.09436
 37 Mo   -0.01273    0.13278    0.17691
 38 Mo   -0.00706    0.02566   -0.02078
 39 O     0.00461   -0.03800   -0.02318
 40 O    -0.00895   -0.04938   -0.01891
 41 O    -0.04720   -0.28657    0.80859
 42 O    -0.00759   -0.00027    0.01498
 43 Mo    0.02807   -0.14051    0.03135
 44 Mo    0.01419    0.06403   -3.14946
 45 O     0.02958    0.38411    0.13684
 46 O    -0.09762    0.49993   -0.09942
 47 O     0.02877   -0.13412    0.13138
 48 O    -0.00525    0.00164    0.79454
 49 Mo   -0.00069    0.00028   -3.11393
 50 Mo   -0.00083   -0.00059    2.34727
 51 O     2.46189    0.00126   -0.42692
 52 O    -2.46137   -0.00105   -0.42622
 53 O    -0.00146    0.01914    2.37353
 54 O    -0.00031    0.01398   -3.01907
 55 Mo    0.00486   -0.02516    0.29214
 56 Mo   -0.00535   -0.06441   -0.23988
 57 O     2.61058    0.02114   -0.25167
 58 O    -2.61694    0.02645   -0.25747
 59 O    -0.00454   -0.03379    2.42193
 60 O    -0.00958   -0.02655    0.08305
 61 Mo    0.03957    0.21194    0.00105
 62 Mo   -0.00720   -0.07570   -0.01341
 63 O    -0.02091    0.00263    0.00854
 64 O     0.01987    0.03600   -0.00365
 65 O    -0.00582   -0.03002    0.03414
 66 O     0.00824   -0.01251    0.01064
 67 Mo    0.01265    0.37454   -0.03063
 68 Mo    0.08995    0.23928    0.15550
 69 O    -0.05190   -0.34544    0.61396
 70 O     0.01185   -0.34791    0.55679
 71 O     0.00183   -0.07118   -0.16070
 72 N     0.11702   -0.07065    0.05022
 73 N    -0.11748    0.11849    0.10101
 74 O    -0.11311   -0.08820   -0.13951
 75 H     0.07523   -0.11266    0.08353

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.503705    1.517998   24.513826    ( 0.0000,  0.0000,  0.0000)
  73 N      3.862493    1.472459   25.641030    ( 0.0000,  0.0000,  0.0000)
  74 O      3.158562    2.496886   26.609795    ( 0.0000,  0.0000,  0.0000)
  75 H      2.380731    2.818005   26.093584    ( 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  22:46:32  -2.60   +inf  -637.429147    3      1      
iter:   2  22:49:00  -3.44  -3.48  -637.427579    3      1      
iter:   3  22:51:27  -3.85  -3.16  -637.432275    2      1      
iter:   4  22:53:54  -4.15  -3.40  -637.427629    3      1      
iter:   5  22:56:21  -4.23  -3.73  -637.428283    3      1      
iter:   6  22:58:48  -4.21  -3.72  -637.425833    2      1      
iter:   7  23:01:14  -4.59  -3.94  -637.427493    3      1      
iter:   8  23:03:41  -4.69  -3.87  -637.426279    3      1      
iter:   9  23:06:07  -5.02  -4.15  -637.426379    2      1      
iter:  10  23:08:34  -5.27  -4.32  -637.426614    2      1      
iter:  11  23:11:00  -5.58  -4.33  -637.426162    2      1      
iter:  12  23:13:27  -5.80  -4.45  -637.426386    2      1      
iter:  13  23:15:52  -6.03  -4.65  -637.426107    2      1      
iter:  14  23:18:20  -6.17  -4.48  -637.426459    2      1      
iter:  15  23:20:47  -6.43  -4.68  -637.426263    2      1      
iter:  16  23:23:15  -6.72  -4.71  -637.426290    2      1      
iter:  17  23:25:43  -6.96  -4.80  -637.426446    2      1      
iter:  18  23:28:10  -7.15  -4.81  -637.426304    2      1      
iter:  19  23:30:33  -7.31  -5.14  -637.426348    2      1      
iter:  20  23:32:59  -7.39  -5.23  -637.426323    2      1      
iter:  21  23:35:24  -7.68  -5.40  -637.426351    2      1      

Converged after 21 iterations.

Dipole moment: (-56.425775, -47.144054, -0.730093) |e|*Ang

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

Kinetic:       +214.224715
Potential:     -422.422186
External:        +0.000000
XC:            -441.550737
Entropy (-ST):   -1.304045
Local:          +12.973880
--------------------------
Free energy:   -638.078374
Extrapolated:  -637.426351

Fermi level: -5.56068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.47211    0.06489
  0   319     -5.46767    0.06287
  0   320     -5.43207    0.04811
  0   321     -5.33524    0.02110

  1   318     -5.68807    0.34729
  1   319     -5.66130    0.32545
  1   320     -5.64050    0.30648
  1   321     -5.59478    0.25975



Forces in eV/Ang:
  0 O    -0.00044    0.00530    0.79327
  1 Mo    0.00410   -0.00553   -3.10401
  2 Mo   -0.00052    0.00241    2.36325
  3 O     2.47097    0.00231   -0.42156
  4 O    -2.46888   -0.00029   -0.42321
  5 O     0.00156    0.01181    2.38889
  6 O    -0.00008    0.00438   -3.05831
  7 Mo   -0.00250   -0.17801    0.01298
  8 Mo   -0.00687    0.04467   -0.45532
  9 O     2.59999    0.02217   -0.18839
 10 O    -2.59587    0.03311   -0.19442
 11 O     0.00039   -0.00213    2.28666
 12 O     0.00437    0.02448   -0.00553
 13 Mo    0.04542   -0.12692   -0.05551
 14 Mo   -0.01303    0.03749    0.03280
 15 O     0.03433    0.01639   -0.02579
 16 O    -0.03033    0.02451   -0.01923
 17 O     0.03763   -0.19869   -0.52471
 18 O     0.00866   -0.02545   -0.02683
 19 Mo   -0.02943    0.04613    0.16961
 20 Mo   -0.16122    0.15849    1.80550
 21 O    -0.01760   -0.24634   -0.42646
 22 O     0.03358   -0.09346   -0.14218
 23 O     0.06822    0.01601   -0.17544
 24 O     0.00638    0.00265    0.79797
 25 Mo   -0.00496   -0.03370   -3.12090
 26 Mo   -0.00000   -0.00227    2.35825
 27 O     2.47183    0.00093   -0.42599
 28 O    -2.47307   -0.00175   -0.42557
 29 O     0.00047    0.02937    2.36793
 30 O    -0.00052   -0.01733   -3.02247
 31 Mo    0.00442    0.23337    0.09512
 32 Mo    0.00927   -0.02687   -0.39526
 33 O     2.62720   -0.01872   -0.24188
 34 O    -2.63475   -0.00879   -0.24383
 35 O     0.00045    0.07252    2.22631
 36 O    -0.00131   -0.04035    0.09284
 37 Mo   -0.01282    0.13416    0.17561
 38 Mo   -0.00710    0.02624   -0.01970
 39 O     0.00517   -0.03856   -0.02324
 40 O    -0.00945   -0.04980   -0.01903
 41 O    -0.04643   -0.28933    0.81345
 42 O    -0.00757    0.00069    0.01357
 43 Mo    0.02730   -0.13869    0.03164
 44 Mo    0.01434    0.06193   -3.14730
 45 O     0.03634    0.38579    0.13676
 46 O    -0.10398    0.49933   -0.09741
 47 O     0.02781   -0.13237    0.12881
 48 O    -0.00526    0.00172    0.79543
 49 Mo   -0.00069    0.00014   -3.11424
 50 Mo   -0.00083   -0.00059    2.34743
 51 O     2.46152    0.00128   -0.42682
 52 O    -2.46100   -0.00104   -0.42612
 53 O    -0.00147    0.01930    2.37329
 54 O    -0.00031    0.01404   -3.01954
 55 Mo    0.00486   -0.02515    0.29163
 56 Mo   -0.00539   -0.06419   -0.23969
 57 O     2.61069    0.02113   -0.25194
 58 O    -2.61704    0.02647   -0.25776
 59 O    -0.00455   -0.03387    2.42216
 60 O    -0.00957   -0.02680    0.08222
 61 Mo    0.03938    0.21121    0.00283
 62 Mo   -0.00722   -0.07599   -0.01329
 63 O    -0.02057    0.00264    0.00834
 64 O     0.01954    0.03595   -0.00375
 65 O    -0.00590   -0.03103    0.03592
 66 O     0.00829   -0.01313    0.01047
 67 Mo    0.01278    0.37178   -0.02691
 68 Mo    0.09002    0.24042    0.15283
 69 O    -0.05302   -0.34516    0.61269
 70 O     0.01359   -0.34770    0.55522
 71 O     0.00173   -0.07210   -0.16329
 72 N     0.13214   -0.07206    0.06017
 73 N    -0.12820    0.17813    0.09492
 74 O    -0.03501   -0.08101   -0.12715
 75 H     0.08594   -0.10977    0.06701

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.506373    1.515640   24.514299    ( 0.0000,  0.0000,  0.0000)
  73 N      3.864222    1.475910   25.641545    ( 0.0000,  0.0000,  0.0000)
  74 O      3.143945    2.486173   26.611491    ( 0.0000,  0.0000,  0.0000)
  75 H      2.359435    2.793514   26.100564    ( 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  23:45:31  -2.75   +inf  -637.431720    3      1      
iter:   2  23:47:59  -3.40  -3.15  -637.622730    3      1      
iter:   3  23:50:26  -3.80  -2.49  -637.429250    3      1      
iter:   4  23:52:52  -4.14  -3.35  -637.430875    3      1      
iter:   5  23:55:19  -4.34  -3.53  -637.431119    3      1      
iter:   6  23:57:46  -4.47  -3.79  -637.429462    3      1      
iter:   7  00:00:14  -4.55  -3.86  -637.431609    3      1      
iter:   8  00:02:45  -4.52  -3.71  -637.428951    2      1      
iter:   9  00:05:13  -4.98  -4.10  -637.429172    2      1      
iter:  10  00:07:43  -5.16  -4.25  -637.429584    2      1      
iter:  11  00:10:10  -5.51  -4.44  -637.429187    2      1      
iter:  12  00:12:38  -5.67  -4.28  -637.429734    2      1      
iter:  13  00:15:04  -6.04  -4.42  -637.429414    2      1      
iter:  14  00:17:30  -6.21  -4.54  -637.429728    2      1      
iter:  15  00:19:56  -6.39  -4.51  -637.429380    2      1      
iter:  16  00:22:22  -6.63  -4.74  -637.429559    2      1      
iter:  17  00:24:45  -6.75  -4.90  -637.429395    2      1      
iter:  18  00:27:12  -7.10  -4.95  -637.429507    2      1      
iter:  19  00:29:38  -7.30  -5.12  -637.429505    2      1      
iter:  20  00:32:06  -7.43  -5.25  -637.429480    2      1      

Converged after 20 iterations.

Dipole moment: (-56.428286, -47.144948, -0.727833) |e|*Ang

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

Kinetic:       +214.318213
Potential:     -422.481423
External:        +0.000000
XC:            -441.589050
Entropy (-ST):   -1.303966
Local:          +12.974764
--------------------------
Free energy:   -638.081463
Extrapolated:  -637.429480

Fermi level: -5.55850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46996    0.06490
  0   319     -5.46421    0.06229
  0   320     -5.42995    0.04814
  0   321     -5.33275    0.02105

  1   318     -5.68534    0.34688
  1   319     -5.65906    0.32541
  1   320     -5.63824    0.30641
  1   321     -5.59264    0.25979



Forces in eV/Ang:
  0 O    -0.00046    0.00529    0.79309
  1 Mo    0.00413   -0.00575   -3.10399
  2 Mo   -0.00051    0.00243    2.36329
  3 O     2.47120    0.00231   -0.42159
  4 O    -2.46910   -0.00031   -0.42324
  5 O     0.00156    0.01181    2.38884
  6 O    -0.00008    0.00443   -3.05799
  7 Mo   -0.00251   -0.17798    0.01305
  8 Mo   -0.00695    0.04452   -0.45410
  9 O     2.60000    0.02211   -0.18837
 10 O    -2.59584    0.03311   -0.19440
 11 O     0.00038   -0.00216    2.28640
 12 O     0.00438    0.02431   -0.00667
 13 Mo    0.04598   -0.12705   -0.05639
 14 Mo   -0.01302    0.03753    0.03290
 15 O     0.03470    0.01689   -0.02589
 16 O    -0.03074    0.02493   -0.01944
 17 O     0.03619   -0.19654   -0.52755
 18 O     0.00860   -0.02549   -0.02648
 19 Mo   -0.03144    0.04511    0.16971
 20 Mo   -0.15351    0.15588    1.82785
 21 O    -0.01191   -0.25115   -0.43062
 22 O     0.03131   -0.09396   -0.14085
 23 O     0.07025    0.01601   -0.17271
 24 O     0.00640    0.00261    0.79766
 25 Mo   -0.00496   -0.03343   -3.12085
 26 Mo   -0.00000   -0.00226    2.35825
 27 O     2.47207    0.00095   -0.42602
 28 O    -2.47332   -0.00174   -0.42560
 29 O     0.00046    0.02933    2.36796
 30 O    -0.00052   -0.01740   -3.02210
 31 Mo    0.00446    0.23335    0.09521
 32 Mo    0.00933   -0.02695   -0.39447
 33 O     2.62713   -0.01869   -0.24186
 34 O    -2.63471   -0.00878   -0.24381
 35 O     0.00045    0.07254    2.22628
 36 O    -0.00129   -0.04050    0.09154
 37 Mo   -0.01311    0.13501    0.17424
 38 Mo   -0.00707    0.02680   -0.01896
 39 O     0.00552   -0.03906   -0.02345
 40 O    -0.00987   -0.05027   -0.01922
 41 O    -0.04587   -0.29108    0.81750
 42 O    -0.00760    0.00156    0.01259
 43 Mo    0.02773   -0.13729    0.02992
 44 Mo    0.01355    0.05958   -3.14917
 45 O     0.04270    0.38710    0.13483
 46 O    -0.11112    0.49897   -0.09562
 47 O     0.02768   -0.13271    0.13002
 48 O    -0.00529    0.00177    0.79513
 49 Mo   -0.00069    0.00006   -3.11406
 50 Mo   -0.00083   -0.00062    2.34741
 51 O     2.46171    0.00128   -0.42688
 52 O    -2.46120   -0.00105   -0.42618
 53 O    -0.00148    0.01938    2.37331
 54 O    -0.00029    0.01412   -3.01911
 55 Mo    0.00485   -0.02514    0.29173
 56 Mo   -0.00540   -0.06399   -0.23927
 57 O     2.61062    0.02112   -0.25190
 58 O    -2.61697    0.02650   -0.25772
 59 O    -0.00456   -0.03395    2.42228
 60 O    -0.00965   -0.02667    0.08175
 61 Mo    0.03920    0.21074    0.00374
 62 Mo   -0.00726   -0.07637   -0.01340
 63 O    -0.02039    0.00258    0.00798
 64 O     0.01942    0.03598   -0.00407
 65 O    -0.00592   -0.03191    0.03682
 66 O     0.00854   -0.01376    0.01044
 67 Mo    0.01296    0.37050   -0.02808
 68 Mo    0.09160    0.24363    0.15179
 69 O    -0.05324   -0.34445    0.61239
 70 O     0.01418   -0.34739    0.55478
 71 O     0.00196   -0.07150   -0.16185
 72 N     0.07308   -0.05766    0.01181
 73 N    -0.11833    0.15227    0.12942
 74 O     0.01284   -0.08934   -0.06401
 75 H     0.02455   -0.07700    0.00966

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.508095    1.513278   24.514980    ( 0.0000,  0.0000,  0.0000)
  73 N      3.865493    1.479395   25.642366    ( 0.0000,  0.0000,  0.0000)
  74 O      3.127734    2.474051   26.614290    ( 0.0000,  0.0000,  0.0000)
  75 H      2.333333    2.764263   26.108504    ( 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  00:41:06  -2.65   +inf  -637.433928    3      1      
iter:   2  00:43:34  -3.39  -3.25  -637.532969    3      1      
iter:   3  00:46:03  -3.81  -2.64  -637.433265    3      1      
iter:   4  00:48:29  -4.15  -3.31  -637.434072    3      1      
iter:   5  00:50:55  -4.29  -3.69  -637.434684    3      1      
iter:   6  00:53:21  -4.28  -3.78  -637.432509    3      1      
iter:   7  00:55:47  -4.30  -3.80  -637.434437    2      1      
iter:   8  00:58:13  -4.61  -3.80  -637.432545    2      1      
iter:   9  01:00:41  -4.92  -4.25  -637.432656    2      1      
iter:  10  01:03:08  -5.18  -4.34  -637.432955    2      1      
iter:  11  01:05:36  -5.43  -4.43  -637.432550    2      1      
iter:  12  01:08:04  -5.66  -4.26  -637.433270    2      1      
iter:  13  01:10:32  -5.85  -4.29  -637.432886    2      1      
iter:  14  01:13:01  -6.12  -4.62  -637.432973    2      1      
iter:  15  01:15:29  -6.18  -4.70  -637.432669    2      1      
iter:  16  01:17:58  -6.62  -4.68  -637.432804    2      1      
iter:  17  01:20:26  -6.78  -5.14  -637.432743    2      1      
iter:  18  01:22:55  -6.91  -4.94  -637.432908    2      1      
iter:  19  01:25:20  -7.35  -4.99  -637.432863    2      1      
iter:  20  01:27:48  -7.60  -5.28  -637.432856    2      1      

Converged after 20 iterations.

Dipole moment: (-56.431457, -47.146366, -0.725945) |e|*Ang

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

Kinetic:       +214.299565
Potential:     -422.461031
External:        +0.000000
XC:            -441.594230
Entropy (-ST):   -1.303843
Local:          +12.974761
--------------------------
Free energy:   -638.084778
Extrapolated:  -637.432856

Fermi level: -5.55669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46817    0.06491
  0   319     -5.46081    0.06158
  0   320     -5.42813    0.04813
  0   321     -5.33059    0.02098

  1   318     -5.68299    0.34646
  1   319     -5.65723    0.32538
  1   320     -5.63635    0.30633
  1   321     -5.59087    0.25984



Forces in eV/Ang:
  0 O    -0.00047    0.00527    0.79315
  1 Mo    0.00415   -0.00600   -3.10409
  2 Mo   -0.00050    0.00244    2.36315
  3 O     2.47123    0.00230   -0.42157
  4 O    -2.46913   -0.00033   -0.42322
  5 O     0.00156    0.01179    2.38874
  6 O    -0.00008    0.00447   -3.05799
  7 Mo   -0.00252   -0.17796    0.01304
  8 Mo   -0.00700    0.04436   -0.45287
  9 O     2.60010    0.02207   -0.18843
 10 O    -2.59591    0.03308   -0.19445
 11 O     0.00038   -0.00218    2.28625
 12 O     0.00441    0.02411   -0.00786
 13 Mo    0.04639   -0.12713   -0.05708
 14 Mo   -0.01300    0.03756    0.03303
 15 O     0.03511    0.01747   -0.02604
 16 O    -0.03117    0.02540   -0.01972
 17 O     0.03520   -0.19463   -0.52997
 18 O     0.00860   -0.02565   -0.02622
 19 Mo   -0.03319    0.04392    0.16932
 20 Mo   -0.14765    0.15465    1.85187
 21 O    -0.00639   -0.25564   -0.43456
 22 O     0.02861   -0.09496   -0.14129
 23 O     0.07163    0.01633   -0.17002
 24 O     0.00642    0.00257    0.79757
 25 Mo   -0.00496   -0.03311   -3.12092
 26 Mo    0.00000   -0.00223    2.35808
 27 O     2.47210    0.00097   -0.42599
 28 O    -2.47337   -0.00172   -0.42557
 29 O     0.00045    0.02929    2.36794
 30 O    -0.00051   -0.01747   -3.02206
 31 Mo    0.00448    0.23332    0.09523
 32 Mo    0.00938   -0.02703   -0.39369
 33 O     2.62717   -0.01865   -0.24191
 34 O    -2.63475   -0.00877   -0.24386
 35 O     0.00045    0.07255    2.22635
 36 O    -0.00126   -0.04072    0.09024
 37 Mo   -0.01339    0.13643    0.17266
 38 Mo   -0.00706    0.02746   -0.01811
 39 O     0.00597   -0.03961   -0.02373
 40 O    -0.01040   -0.05081   -0.01948
 41 O    -0.04527   -0.29307    0.82172
 42 O    -0.00767    0.00269    0.01141
 43 Mo    0.02883   -0.13579    0.02801
 44 Mo    0.01263    0.05596   -3.15033
 45 O     0.04869    0.38845    0.13325
 46 O    -0.11893    0.49897   -0.09443
 47 O     0.02699   -0.13249    0.13016
 48 O    -0.00530    0.00183    0.79506
 49 Mo   -0.00068   -0.00005   -3.11399
 50 Mo   -0.00082   -0.00065    2.34723
 51 O     2.46169    0.00129   -0.42690
 52 O    -2.46119   -0.00106   -0.42619
 53 O    -0.00149    0.01949    2.37329
 54 O    -0.00028    0.01420   -3.01901
 55 Mo    0.00484   -0.02513    0.29175
 56 Mo   -0.00540   -0.06377   -0.23886
 57 O     2.61066    0.02114   -0.25193
 58 O    -2.61700    0.02653   -0.25775
 59 O    -0.00457   -0.03402    2.42253
 60 O    -0.00970   -0.02651    0.08125
 61 Mo    0.03898    0.21010    0.00501
 62 Mo   -0.00732   -0.07680   -0.01350
 63 O    -0.02012    0.00252    0.00760
 64 O     0.01925    0.03596   -0.00441
 65 O    -0.00594   -0.03285    0.03824
 66 O     0.00875   -0.01450    0.01038
 67 Mo    0.01309    0.36890   -0.02888
 68 Mo    0.09287    0.24672    0.14952
 69 O    -0.05360   -0.34379    0.61193
 70 O     0.01511   -0.34711    0.55393
 71 O     0.00201   -0.07140   -0.16120
 72 N     0.04192   -0.04085   -0.01784
 73 N    -0.10805    0.14704    0.14569
 74 O    -0.03112   -0.07885   -0.03617
 75 H     0.02984   -0.08202    0.00493

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.510279    1.511323   24.515657    ( 0.0000,  0.0000,  0.0000)
  73 N      3.866740    1.483131   25.643729    ( 0.0000,  0.0000,  0.0000)
  74 O      3.110699    2.461353   26.617554    ( 0.0000,  0.0000,  0.0000)
  75 H      2.307759    2.734460   26.116103    ( 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  01:39:23  -2.63   +inf  -637.437594    3      1      
iter:   2  01:41:31  -3.34  -3.20  -637.577906    3      1      
iter:   3  01:43:39  -3.76  -2.56  -637.436926    3      1      
iter:   4  01:45:46  -4.10  -3.38  -637.437591    3      1      
iter:   5  01:47:53  -4.25  -3.72  -637.438070    3      1      
iter:   6  01:50:00  -4.24  -3.80  -637.436182    3      1      
iter:   7  01:52:08  -4.26  -3.89  -637.437745    2      1      
iter:   8  01:54:15  -4.59  -3.84  -637.436050    2      1      
iter:   9  01:56:25  -4.87  -4.23  -637.436250    2      1      
iter:  10  01:58:33  -5.14  -4.38  -637.436360    2      1      
iter:  11  02:00:40  -5.41  -4.51  -637.436028    2      1      
iter:  12  02:02:48  -5.61  -4.22  -637.436759    2      1      
iter:  13  02:04:54  -5.81  -4.29  -637.436573    2      1      
iter:  14  02:07:00  -6.12  -4.54  -637.436303    2      1      
iter:  15  02:09:06  -6.43  -4.87  -637.436622    2      1      
iter:  16  02:11:12  -6.57  -4.54  -637.436388    2      1      
iter:  17  02:13:17  -6.83  -5.13  -637.436306    2      1      
iter:  18  02:15:23  -6.99  -5.01  -637.436399    2      1      
iter:  19  02:17:28  -7.11  -5.11  -637.436388    2      1      
iter:  20  02:19:34  -7.22  -5.30  -637.436350    2      1      
iter:  21  02:21:40  -7.50  -5.43  -637.436404    2      1      

Converged after 21 iterations.

Dipole moment: (-56.434493, -47.147501, -0.724467) |e|*Ang

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

Kinetic:       +214.230807
Potential:     -422.399878
External:        +0.000000
XC:            -441.590495
Entropy (-ST):   -1.303726
Local:          +12.975026
--------------------------
Free energy:   -638.088267
Extrapolated:  -637.436404

Fermi level: -5.55531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.46680    0.06492
  0   319     -5.45757    0.06076
  0   320     -5.42670    0.04812
  0   321     -5.32882    0.02091

  1   318     -5.68106    0.34605
  1   319     -5.65585    0.32539
  1   320     -5.63489    0.30626
  1   321     -5.58951    0.25986



Forces in eV/Ang:
  0 O    -0.00049    0.00525    0.79334
  1 Mo    0.00415   -0.00626   -3.10449
  2 Mo   -0.00048    0.00245    2.36288
  3 O     2.47111    0.00228   -0.42166
  4 O    -2.46901   -0.00036   -0.42331
  5 O     0.00156    0.01177    2.38846
  6 O    -0.00008    0.00451   -3.05839
  7 Mo   -0.00251   -0.17793    0.01288
  8 Mo   -0.00707    0.04421   -0.45178
  9 O     2.60033    0.02204   -0.18861
 10 O    -2.59613    0.03305   -0.19462
 11 O     0.00037   -0.00221    2.28615
 12 O     0.00442    0.02391   -0.00903
 13 Mo    0.04677   -0.12738   -0.05787
 14 Mo   -0.01298    0.03756    0.03340
 15 O     0.03563    0.01802   -0.02601
 16 O    -0.03172    0.02586   -0.01982
 17 O     0.03369   -0.19276   -0.53252
 18 O     0.00858   -0.02580   -0.02583
 19 Mo   -0.03540    0.04281    0.16910
 20 Mo   -0.13917    0.15565    1.87994
 21 O    -0.00074   -0.26013   -0.43832
 22 O     0.02583   -0.09614   -0.14175
 23 O     0.07172    0.01674   -0.16875
 24 O     0.00642    0.00254    0.79760
 25 Mo   -0.00494   -0.03280   -3.12130
 26 Mo    0.00001   -0.00222    2.35776
 27 O     2.47198    0.00099   -0.42608
 28 O    -2.47327   -0.00170   -0.42565
 29 O     0.00045    0.02925    2.36776
 30 O    -0.00051   -0.01753   -3.02242
 31 Mo    0.00449    0.23329    0.09508
 32 Mo    0.00944   -0.02711   -0.39305
 33 O     2.62736   -0.01858   -0.24209
 34 O    -2.63495   -0.00876   -0.24405
 35 O     0.00043    0.07258    2.22654
 36 O    -0.00124   -0.04093    0.08892
 37 Mo   -0.01345    0.13789    0.17114
 38 Mo   -0.00707    0.02820   -0.01701
 39 O     0.00650   -0.04015   -0.02385
 40 O    -0.01102   -0.05132   -0.01960
 41 O    -0.04466   -0.29471    0.82577
 42 O    -0.00772    0.00384    0.01024
 43 Mo    0.02903   -0.13414    0.02689
 44 Mo    0.01205    0.05074   -3.14912
 45 O     0.05491    0.39041    0.13179
 46 O    -0.12635    0.49893   -0.09229
 47 O     0.02611   -0.13187    0.13005
 48 O    -0.00530    0.00188    0.79511
 49 Mo   -0.00068   -0.00014   -3.11423
 50 Mo   -0.00082   -0.00067    2.34690
 51 O     2.46152    0.00129   -0.42702
 52 O    -2.46103   -0.00107   -0.42630
 53 O    -0.00149    0.01961    2.37309
 54 O    -0.00027    0.01428   -3.01931
 55 Mo    0.00482   -0.02511    0.29164
 56 Mo   -0.00540   -0.06358   -0.23858
 57 O     2.61085    0.02114   -0.25207
 58 O    -2.61718    0.02655   -0.25790
 59 O    -0.00458   -0.03411    2.42289
 60 O    -0.00972   -0.02634    0.08075
 61 Mo    0.03871    0.20945    0.00639
 62 Mo   -0.00738   -0.07730   -0.01337
 63 O    -0.01979    0.00248    0.00740
 64 O     0.01905    0.03591   -0.00458
 65 O    -0.00600   -0.03381    0.04002
 66 O     0.00898   -0.01526    0.01034
 67 Mo    0.01307    0.36699   -0.02877
 68 Mo    0.09404    0.24941    0.14702
 69 O    -0.05408   -0.34324    0.61186
 70 O     0.01622   -0.34693    0.55349
 71 O     0.00185   -0.07174   -0.16098
 72 N     0.03077   -0.01350   -0.01756
 73 N    -0.09847    0.15448    0.12085
 74 O     0.00404   -0.09545   -0.05941
 75 H     0.02797   -0.07852   -0.00999

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.513402    1.509442   24.516854    ( 0.0000,  0.0000,  0.0000)
  73 N      3.866926    1.489118   25.646912    ( 0.0000,  0.0000,  0.0000)
  74 O      3.094268    2.447213   26.619732    ( 0.0000,  0.0000,  0.0000)
  75 H      2.283202    2.703654   26.123028    ( 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  02:32:54  -2.59   +inf  -637.443191    3      1      
iter:   2  02:35:01  -3.22  -3.10  -637.689263    3      1      
iter:   3  02:37:07  -3.63  -2.43  -637.440825    3      1      
iter:   4  02:39:15  -3.98  -3.47  -637.442254    3      1      
iter:   5  02:41:23  -4.16  -3.52  -637.442298    3      1      
iter:   6  02:43:33  -4.25  -3.70  -637.440411    3      1      
iter:   7  02:45:41  -4.23  -3.89  -637.441904    2      1      
iter:   8  02:47:47  -4.46  -3.77  -637.439434    2      1      
iter:   9  02:49:54  -4.86  -3.88  -637.440199    2      1      
iter:  10  02:52:01  -5.13  -4.20  -637.440107    2      1      
iter:  11  02:54:06  -5.35  -4.37  -637.439838    2      1      
iter:  12  02:56:11  -5.47  -4.19  -637.440389    2      1      
iter:  13  02:58:17  -5.92  -4.37  -637.440604    2      1      
iter:  14  03:00:23  -6.04  -4.36  -637.439648    2      1      
iter:  15  03:02:28  -6.12  -4.09  -637.440328    2      1      
iter:  16  03:04:34  -6.48  -4.78  -637.440329    2      1      
iter:  17  03:06:40  -6.74  -4.74  -637.440170    2      1      
iter:  18  03:08:46  -6.95  -4.93  -637.440187    2      1      
iter:  19  03:10:52  -7.09  -5.02  -637.440362    2      1      
iter:  20  03:12:58  -7.56  -4.88  -637.440231    2      1      

Converged after 20 iterations.

Dipole moment: (-56.438597, -47.148457, -0.715259) |e|*Ang

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

Kinetic:       +214.126876
Potential:     -422.292723
External:        +0.000000
XC:            -441.597689
Entropy (-ST):   -1.303744
Local:          +12.975177
--------------------------
Free energy:   -638.092103
Extrapolated:  -637.440231

Fermi level: -5.54622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.45780    0.06496
  0   319     -5.44608    0.05970
  0   320     -5.41784    0.04820
  0   321     -5.31929    0.02082

  1   318     -5.67125    0.34549
  1   319     -5.64684    0.32546
  1   320     -5.62561    0.30608
  1   321     -5.58054    0.25999



Forces in eV/Ang:
  0 O    -0.00051    0.00523    0.79297
  1 Mo    0.00416   -0.00653   -3.10392
  2 Mo   -0.00047    0.00246    2.36335
  3 O     2.47164    0.00227   -0.42156
  4 O    -2.46955   -0.00038   -0.42322
  5 O     0.00157    0.01175    2.38855
  6 O    -0.00009    0.00456   -3.05807
  7 Mo   -0.00252   -0.17786    0.01293
  8 Mo   -0.00718    0.04409   -0.45025
  9 O     2.60047    0.02200   -0.18850
 10 O    -2.59624    0.03303   -0.19452
 11 O     0.00035   -0.00226    2.28605
 12 O     0.00441    0.02367   -0.01001
 13 Mo    0.04730   -0.12845   -0.05913
 14 Mo   -0.01295    0.03761    0.03400
 15 O     0.03611    0.01863   -0.02586
 16 O    -0.03226    0.02638   -0.01980
 17 O     0.03102   -0.18970   -0.53237
 18 O     0.00848   -0.02585   -0.02518
 19 Mo   -0.03757    0.04140    0.16777
 20 Mo   -0.12606    0.15250    1.92246
 21 O     0.00565   -0.26616   -0.44382
 22 O     0.02329   -0.09713   -0.14078
 23 O     0.07465    0.01705   -0.16476
 24 O     0.00643    0.00250    0.79708
 25 Mo   -0.00492   -0.03249   -3.12072
 26 Mo    0.00001   -0.00219    2.35818
 27 O     2.47252    0.00100   -0.42598
 28 O    -2.47383   -0.00169   -0.42555
 29 O     0.00044    0.02921    2.36795
 30 O    -0.00050   -0.01763   -3.02203
 31 Mo    0.00453    0.23320    0.09515
 32 Mo    0.00949   -0.02721   -0.39215
 33 O     2.62746   -0.01852   -0.24200
 34 O    -2.63505   -0.00876   -0.24394
 35 O     0.00041    0.07259    2.22674
 36 O    -0.00123   -0.04119    0.08789
 37 Mo   -0.01343    0.13948    0.16962
 38 Mo   -0.00711    0.02888   -0.01549
 39 O     0.00687   -0.04076   -0.02390
 40 O    -0.01155   -0.05192   -0.01957
 41 O    -0.04407   -0.29591    0.83026
 42 O    -0.00783    0.00508    0.00901
 43 Mo    0.03049   -0.13255    0.02366
 44 Mo    0.01098    0.04494   -3.15104
 45 O     0.06199    0.39322    0.12772
 46 O    -0.13577    0.49946   -0.09174
 47 O     0.02579   -0.13227    0.13165
 48 O    -0.00530    0.00193    0.79460
 49 Mo   -0.00069   -0.00022   -3.11350
 50 Mo   -0.00082   -0.00071    2.34729
 51 O     2.46199    0.00129   -0.42697
 52 O    -2.46152   -0.00107   -0.42624
 53 O    -0.00149    0.01972    2.37325
 54 O    -0.00026    0.01440   -3.01885
 55 Mo    0.00480   -0.02510    0.29168
 56 Mo   -0.00538   -0.06336   -0.23805
 57 O     2.61096    0.02114   -0.25194
 58 O    -2.61727    0.02657   -0.25776
 59 O    -0.00458   -0.03416    2.42323
 60 O    -0.00977   -0.02591    0.08060
 61 Mo    0.03847    0.20886    0.00783
 62 Mo   -0.00748   -0.07777   -0.01282
 63 O    -0.01954    0.00245    0.00722
 64 O     0.01899    0.03592   -0.00474
 65 O    -0.00604   -0.03485    0.04185
 66 O     0.00930   -0.01608    0.01026
 67 Mo    0.01316    0.36565   -0.03201
 68 Mo    0.09562    0.25338    0.14420
 69 O    -0.05412   -0.34255    0.61195
 70 O     0.01687   -0.34651    0.55331
 71 O     0.00236   -0.07114   -0.15908
 72 N     0.01035    0.02036   -0.00555
 73 N    -0.09677    0.12191    0.07102
 74 O    -0.02872   -0.09042   -0.04628
 75 H     0.02689   -0.06541   -0.02702

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.516107    1.508302   24.517859    ( 0.0000,  0.0000,  0.0000)
  73 N      3.867208    1.494313   25.649201    ( 0.0000,  0.0000,  0.0000)
  74 O      3.077396    2.433328   26.622303    ( 0.0000,  0.0000,  0.0000)
  75 H      2.258523    2.672897   26.129736    ( 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  03:26:18  -2.60   +inf  -637.446243    3      1      
iter:   2  03:28:28  -3.40  -3.40  -637.447447    3      1      
iter:   3  03:30:36  -3.84  -3.25  -637.444972    3      1      
iter:   4  03:32:43  -4.02  -3.68  -637.451602    3      1      
iter:   5  03:34:51  -4.26  -3.30  -637.443124    2      1      
iter:   6  03:37:00  -4.33  -3.51  -637.443304    3      1      
iter:   7  03:39:08  -4.26  -3.77  -637.445278    2      1      
iter:   8  03:41:14  -4.53  -3.77  -637.443444    2      1      
iter:   9  03:43:20  -4.84  -4.14  -637.443075    3      1      
iter:  10  03:45:27  -5.22  -4.02  -637.444405    3      1      
iter:  11  03:47:33  -5.29  -3.98  -637.443360    3      1      
iter:  12  03:49:40  -5.61  -4.43  -637.443644    2      1      
iter:  13  03:51:49  -5.90  -4.53  -637.443569    2      1      
iter:  14  03:53:57  -6.13  -4.61  -637.443733    2      1      
iter:  15  03:56:06  -6.31  -4.61  -637.443569    2      1      
iter:  16  03:58:14  -6.57  -4.67  -637.443689    2      1      
iter:  17  04:00:21  -6.83  -4.71  -637.443350    2      1      
iter:  18  04:02:25  -7.04  -4.57  -637.443710    2      1      
iter:  19  04:04:30  -7.00  -4.65  -637.443599    2      1      
iter:  20  04:06:36  -6.98  -4.95  -637.443607    2      1      
iter:  21  04:08:42  -7.04  -5.18  -637.443618    2      1      
iter:  22  04:10:48  -7.22  -5.19  -637.443594    2      1      
iter:  23  04:12:54  -7.77  -5.46  -637.443612    2      1      

Converged after 23 iterations.

Dipole moment: (-56.442153, -47.149546, -0.709494) |e|*Ang

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

Kinetic:       +214.052505
Potential:     -422.218285
External:        +0.000000
XC:            -441.600286
Entropy (-ST):   -1.303573
Local:          +12.974240
--------------------------
Free energy:   -638.095399
Extrapolated:  -637.443612

Fermi level: -5.54086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.45245    0.06496
  0   319     -5.43841    0.05870
  0   320     -5.41234    0.04815
  0   321     -5.31351    0.02074

  1   318     -5.66537    0.34509
  1   319     -5.64143    0.32541
  1   320     -5.62023    0.30605
  1   321     -5.57516    0.25996



Forces in eV/Ang:
  0 O    -0.00054    0.00522    0.79297
  1 Mo    0.00414   -0.00680   -3.10442
  2 Mo   -0.00046    0.00248    2.36267
  3 O     2.47139    0.00225   -0.42173
  4 O    -2.46931   -0.00040   -0.42338
  5 O     0.00157    0.01174    2.38834
  6 O    -0.00009    0.00461   -3.05829
  7 Mo   -0.00251   -0.17784    0.01296
  8 Mo   -0.00727    0.04396   -0.44899
  9 O     2.60061    0.02199   -0.18864
 10 O    -2.59637    0.03299   -0.19466
 11 O     0.00033   -0.00229    2.28598
 12 O     0.00442    0.02356   -0.01123
 13 Mo    0.04768   -0.12919   -0.06083
 14 Mo   -0.01290    0.03765    0.03382
 15 O     0.03666    0.01924   -0.02613
 16 O    -0.03284    0.02690   -0.02021
 17 O     0.02876   -0.18771   -0.53347
 18 O     0.00843   -0.02588   -0.02498
 19 Mo   -0.04010    0.04037    0.16774
 20 Mo   -0.11359    0.15361    1.95784
 21 O     0.01113   -0.27063   -0.44705
 22 O     0.02073   -0.09800   -0.14088
 23 O     0.07435    0.01736   -0.16205
 24 O     0.00641    0.00246    0.79692
 25 Mo   -0.00489   -0.03217   -3.12122
 26 Mo    0.00002   -0.00217    2.35746
 27 O     2.47228    0.00102   -0.42614
 28 O    -2.47360   -0.00167   -0.42571
 29 O     0.00043    0.02915    2.36786
 30 O    -0.00050   -0.01768   -3.02225
 31 Mo    0.00454    0.23317    0.09519
 32 Mo    0.00953   -0.02729   -0.39142
 33 O     2.62760   -0.01844   -0.24214
 34 O    -2.63517   -0.00877   -0.24409
 35 O     0.00039    0.07263    2.22697
 36 O    -0.00122   -0.04149    0.08667
 37 Mo   -0.01320    0.14105    0.16755
 38 Mo   -0.00714    0.02970   -0.01497
 39 O     0.00742   -0.04133   -0.02436
 40 O    -0.01227   -0.05246   -0.02003
 41 O    -0.04359   -0.29700    0.83351
 42 O    -0.00787    0.00635    0.00790
 43 Mo    0.03103   -0.13090    0.02232
 44 Mo    0.01053    0.03850   -3.15042
 45 O     0.06843    0.39572    0.12493
 46 O    -0.14415    0.49953   -0.08985
 47 O     0.02494   -0.13191    0.13221
 48 O    -0.00528    0.00198    0.79446
 49 Mo   -0.00069   -0.00031   -3.11384
 50 Mo   -0.00081   -0.00073    2.34656
 51 O     2.46169    0.00129   -0.42718
 52 O    -2.46123   -0.00108   -0.42644
 53 O    -0.00148    0.01985    2.37313
 54 O    -0.00024    0.01447   -3.01899
 55 Mo    0.00477   -0.02509    0.29177
 56 Mo   -0.00537   -0.06319   -0.23764
 57 O     2.61109    0.02116   -0.25204
 58 O    -2.61738    0.02658   -0.25787
 59 O    -0.00459   -0.03426    2.42364
 60 O    -0.00979   -0.02564    0.08016
 61 Mo    0.03814    0.20821    0.00873
 62 Mo   -0.00756   -0.07837   -0.01336
 63 O    -0.01914    0.00241    0.00672
 64 O     0.01878    0.03582   -0.00522
 65 O    -0.00608   -0.03563    0.04324
 66 O     0.00952   -0.01688    0.01029
 67 Mo    0.01300    0.36387   -0.03286
 68 Mo    0.09685    0.25642    0.14223
 69 O    -0.05421   -0.34196    0.61219
 70 O     0.01768   -0.34630    0.55318
 71 O     0.00215   -0.07111   -0.15773
 72 N     0.01191    0.04930   -0.01551
 73 N    -0.08059    0.09276    0.01955
 74 O    -0.01363   -0.05843   -0.05307
 75 H     0.02628   -0.06549   -0.03614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.521178    1.509018   24.518936    ( 0.0000,  0.0000,  0.0000)
  73 N      3.866276    1.501749   25.652758    ( 0.0000,  0.0000,  0.0000)
  74 O      3.059606    2.418009   26.624363    ( 0.0000,  0.0000,  0.0000)
  75 H      2.235907    2.640205   26.134177    ( 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  -2.54   +inf  -637.456629    3      1      
iter:   2  04:22:05  -3.10  -2.97  -637.870067    3      1      
iter:   3  04:24:16  -3.51  -2.31  -637.448110    3      1      
iter:   4  04:26:25  -3.88  -3.22  -637.450255    3      1      
iter:   5  04:28:30  -4.10  -3.37  -637.449180    3      1      
iter:   6  04:30:36  -4.25  -3.71  -637.447087    3      1      
iter:   7  04:32:42  -4.23  -3.75  -637.449321    3      1      
iter:   8  04:34:49  -4.29  -3.64  -637.446103    2      1      
iter:   9  04:36:58  -4.72  -3.87  -637.446578    2      1      
iter:  10  04:39:06  -5.03  -4.10  -637.446844    2      1      
iter:  11  04:41:14  -5.30  -4.42  -637.446551    2      1      
iter:  12  04:43:21  -5.42  -4.28  -637.447365    2      1      
iter:  13  04:45:29  -5.90  -4.19  -637.447053    2      1      
iter:  14  04:47:35  -6.04  -4.49  -637.446548    2      1      
iter:  15  04:49:44  -6.21  -4.27  -637.446920    2      1      
iter:  16  04:51:50  -6.43  -4.69  -637.446936    2      1      
iter:  17  04:53:57  -6.58  -4.78  -637.446698    2      1      
iter:  18  04:56:04  -6.85  -4.66  -637.447108    2      1      
iter:  19  04:58:10  -7.11  -4.57  -637.446872    2      1      
iter:  20  05:00:16  -7.31  -5.22  -637.446881    2      1      
iter:  21  05:02:21  -7.46  -5.34  -637.446891    2      1      

Converged after 21 iterations.

Dipole moment: (-56.445724, -47.150151, -0.699092) |e|*Ang

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

Kinetic:       +214.042476
Potential:     -422.179310
External:        +0.000000
XC:            -441.634741
Entropy (-ST):   -1.303602
Local:          +12.976485
--------------------------
Free energy:   -638.098692
Extrapolated:  -637.446891

Fermi level: -5.53080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.44248    0.06500
  0   319     -5.42563    0.05753
  0   320     -5.40237    0.04818
  0   321     -5.30295    0.02065

  1   318     -5.65463    0.34456
  1   319     -5.63141    0.32545
  1   320     -5.61003    0.30592
  1   321     -5.56513    0.25999



Forces in eV/Ang:
  0 O    -0.00058    0.00521    0.79268
  1 Mo    0.00413   -0.00707   -3.10422
  2 Mo   -0.00045    0.00249    2.36280
  3 O     2.47160    0.00224   -0.42179
  4 O    -2.46951   -0.00042   -0.42343
  5 O     0.00159    0.01173    2.38807
  6 O    -0.00010    0.00467   -3.05831
  7 Mo   -0.00250   -0.17778    0.01287
  8 Mo   -0.00749    0.04390   -0.44765
  9 O     2.60075    0.02197   -0.18863
 10 O    -2.59650    0.03297   -0.19467
 11 O     0.00031   -0.00235    2.28577
 12 O     0.00438    0.02341   -0.01223
 13 Mo    0.04835   -0.13074   -0.06278
 14 Mo   -0.01279    0.03774    0.03453
 15 O     0.03724    0.01985   -0.02577
 16 O    -0.03356    0.02742   -0.01996
 17 O     0.02402   -0.18533   -0.53323
 18 O     0.00823   -0.02585   -0.02417
 19 Mo   -0.04256    0.03910    0.16582
 20 Mo   -0.09182    0.15738    1.99950
 21 O     0.01699   -0.27596   -0.45153
 22 O     0.01830   -0.09826   -0.13850
 23 O     0.07708    0.01798   -0.15707
 24 O     0.00641    0.00241    0.79650
 25 Mo   -0.00484   -0.03188   -3.12103
 26 Mo    0.00002   -0.00214    2.35755
 27 O     2.47250    0.00103   -0.42619
 28 O    -2.47382   -0.00166   -0.42576
 29 O     0.00043    0.02912    2.36777
 30 O    -0.00049   -0.01776   -3.02224
 31 Mo    0.00456    0.23308    0.09509
 32 Mo    0.00960   -0.02740   -0.39078
 33 O     2.62775   -0.01833   -0.24215
 34 O    -2.63529   -0.00877   -0.24410
 35 O     0.00036    0.07266    2.22715
 36 O    -0.00123   -0.04179    0.08573
 37 Mo   -0.01265    0.14202    0.16653
 38 Mo   -0.00716    0.03036   -0.01347
 39 O     0.00784   -0.04191   -0.02431
 40 O    -0.01296   -0.05300   -0.01994
 41 O    -0.04310   -0.29706    0.83735
 42 O    -0.00785    0.00758    0.00661
 43 Mo    0.03173   -0.12931    0.01903
 44 Mo    0.00989    0.03117   -3.15287
 45 O     0.07671    0.40005    0.11853
 46 O    -0.15380    0.49992   -0.08877
 47 O     0.02443   -0.13281    0.13396
 48 O    -0.00524    0.00203    0.79404
 49 Mo   -0.00073   -0.00036   -3.11348
 50 Mo   -0.00080   -0.00077    2.34661
 51 O     2.46184    0.00129   -0.42728
 52 O    -2.46139   -0.00109   -0.42652
 53 O    -0.00146    0.01995    2.37295
 54 O    -0.00022    0.01458   -3.01887
 55 Mo    0.00474   -0.02507    0.29166
 56 Mo   -0.00535   -0.06304   -0.23726
 57 O     2.61121    0.02114   -0.25200
 58 O    -2.61752    0.02658   -0.25783
 59 O    -0.00460   -0.03432    2.42388
 60 O    -0.00985   -0.02519    0.07995
 61 Mo    0.03776    0.20757    0.01020
 62 Mo   -0.00763   -0.07884   -0.01287
 63 O    -0.01875    0.00235    0.00673
 64 O     0.01869    0.03576   -0.00526
 65 O    -0.00613   -0.03613    0.04539
 66 O     0.00983   -0.01747    0.01026
 67 Mo    0.01281    0.36249   -0.03665
 68 Mo    0.09817    0.25911    0.13905
 69 O    -0.05393   -0.34141    0.61253
 70 O     0.01828   -0.34600    0.55312
 71 O     0.00260   -0.07017   -0.15546
 72 N    -0.00983    0.06888   -0.03665
 73 N    -0.04049    0.00413   -0.00173
 74 O     0.00857   -0.08312   -0.07255
 75 H    -0.02054   -0.03883   -0.06997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.526006    1.511006   24.519508    ( 0.0000,  0.0000,  0.0000)
  73 N      3.863869    1.508542   25.656341    ( 0.0000,  0.0000,  0.0000)
  74 O      3.043271    2.401234   26.624419    ( 0.0000,  0.0000,  0.0000)
  75 H      2.213419    2.607385   26.138313    ( 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  05:10:31  -2.52   +inf  -637.459857    3      1      
iter:   2  05:12:40  -3.14  -3.02  -637.759024    4      1      
iter:   3  05:14:47  -3.51  -2.38  -637.454281    3      1      
iter:   4  05:16:54  -3.84  -3.05  -637.454391    3      1      
iter:   5  05:19:02  -4.09  -3.30  -637.452869    3      1      
iter:   6  05:21:11  -4.25  -3.64  -637.449945    3      1      
iter:   7  05:23:19  -4.22  -3.64  -637.452440    2      1      
iter:   8  05:25:28  -4.29  -3.62  -637.449147    2      1      
iter:   9  05:27:36  -4.75  -3.86  -637.449339    2      1      
iter:  10  05:29:42  -4.96  -3.97  -637.450928    3      1      
iter:  11  05:31:50  -5.35  -3.91  -637.449402    3      1      
iter:  12  05:33:56  -5.53  -4.14  -637.450096    2      1      
iter:  13  05:36:02  -5.80  -4.37  -637.449797    2      1      
iter:  14  05:38:11  -6.03  -4.45  -637.450087    2      1      
iter:  15  05:40:18  -6.27  -4.44  -637.449709    2      1      
iter:  16  05:42:27  -6.50  -4.57  -637.449857    2      1      
iter:  17  05:44:34  -6.60  -4.85  -637.449665    2      1      
iter:  18  05:46:39  -6.93  -4.62  -637.450075    2      1      
iter:  19  05:48:46  -7.17  -4.54  -637.449834    2      1      
iter:  20  05:50:50  -7.43  -5.07  -637.449857    2      1      

Converged after 20 iterations.

Dipole moment: (-56.450361, -47.151472, -0.683180) |e|*Ang

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

Kinetic:       +214.062544
Potential:     -422.153834
External:        +0.000000
XC:            -441.681222
Entropy (-ST):   -1.303580
Local:          +12.974445
--------------------------
Free energy:   -638.101647
Extrapolated:  -637.449857

Fermi level: -5.51526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.42704    0.06505
  0   319     -5.40739    0.05639
  0   320     -5.38687    0.04820
  0   321     -5.28700    0.02057

  1   318     -5.63848    0.34409
  1   319     -5.61583    0.32541
  1   320     -5.59441    0.30584
  1   321     -5.54958    0.25998



Forces in eV/Ang:
  0 O    -0.00063    0.00520    0.79231
  1 Mo    0.00412   -0.00732   -3.10291
  2 Mo   -0.00044    0.00250    2.36355
  3 O     2.47198    0.00222   -0.42156
  4 O    -2.46990   -0.00043   -0.42320
  5 O     0.00162    0.01172    2.38799
  6 O    -0.00010    0.00472   -3.05793
  7 Mo   -0.00250   -0.17773    0.01279
  8 Mo   -0.00774    0.04384   -0.44643
  9 O     2.60070    0.02196   -0.18870
 10 O    -2.59641    0.03298   -0.19475
 11 O     0.00028   -0.00240    2.28553
 12 O     0.00433    0.02332   -0.01337
 13 Mo    0.04916   -0.13244   -0.06503
 14 Mo   -0.01265    0.03781    0.03492
 15 O     0.03777    0.02047   -0.02585
 16 O    -0.03424    0.02796   -0.02020
 17 O     0.01911   -0.18402   -0.53461
 18 O     0.00803   -0.02581   -0.02381
 19 Mo   -0.04527    0.03738    0.16238
 20 Mo   -0.06860    0.16403    2.04581
 21 O     0.02202   -0.28129   -0.45567
 22 O     0.01634   -0.09836   -0.13609
 23 O     0.07826    0.01872   -0.15122
 24 O     0.00642    0.00237    0.79601
 25 Mo   -0.00479   -0.03162   -3.11975
 26 Mo    0.00003   -0.00211    2.35826
 27 O     2.47288    0.00105   -0.42595
 28 O    -2.47422   -0.00164   -0.42552
 29 O     0.00043    0.02908    2.36784
 30 O    -0.00048   -0.01782   -3.02184
 31 Mo    0.00459    0.23299    0.09497
 32 Mo    0.00969   -0.02751   -0.39034
 33 O     2.62775   -0.01824   -0.24221
 34 O    -2.63526   -0.00879   -0.24416
 35 O     0.00034    0.07271    2.22715
 36 O    -0.00125   -0.04214    0.08493
 37 Mo   -0.01196    0.14304    0.16558
 38 Mo   -0.00716    0.03120   -0.01225
 39 O     0.00825   -0.04247   -0.02476
 40 O    -0.01370   -0.05354   -0.02035
 41 O    -0.04278   -0.29650    0.83999
 42 O    -0.00790    0.00892    0.00572
 43 Mo    0.03227   -0.12707    0.01439
 44 Mo    0.00903    0.02289   -3.15509
 45 O     0.08459    0.40504    0.11124
 46 O    -0.16330    0.50149   -0.08952
 47 O     0.02388   -0.13365    0.13611
 48 O    -0.00521    0.00207    0.79355
 49 Mo   -0.00077   -0.00041   -3.11204
 50 Mo   -0.00079   -0.00081    2.34730
 51 O     2.46216    0.00130   -0.42709
 52 O    -2.46172   -0.00110   -0.42632
 53 O    -0.00144    0.02005    2.37293
 54 O    -0.00020    0.01469   -3.01839
 55 Mo    0.00471   -0.02506    0.29155
 56 Mo   -0.00533   -0.06292   -0.23692
 57 O     2.61116    0.02113   -0.25200
 58 O    -2.61750    0.02659   -0.25784
 59 O    -0.00461   -0.03439    2.42396
 60 O    -0.00992   -0.02474    0.07961
 61 Mo    0.03743    0.20689    0.01131
 62 Mo   -0.00770   -0.07946   -0.01268
 63 O    -0.01831    0.00225    0.00643
 64 O     0.01856    0.03568   -0.00561
 65 O    -0.00624   -0.03639    0.04698
 66 O     0.01015   -0.01813    0.01037
 67 Mo    0.01240    0.36122   -0.04267
 68 Mo    0.09965    0.26148    0.13563
 69 O    -0.05307   -0.34096    0.61307
 70 O     0.01828   -0.34584    0.55335
 71 O     0.00281   -0.06940   -0.15297
 72 N    -0.05382    0.06661   -0.07823
 73 N     0.02506   -0.00830    0.01741
 74 O    -0.02801   -0.13857   -0.02678
 75 H    -0.03861   -0.03863   -0.08556

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.530256    1.512382   24.519874    ( 0.0000,  0.0000,  0.0000)
  73 N      3.862391    1.514782   25.659428    ( 0.0000,  0.0000,  0.0000)
  74 O      3.026645    2.384584   26.625018    ( 0.0000,  0.0000,  0.0000)
  75 H      2.190337    2.575035   26.142864    ( 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  06:11:52  -2.53   +inf  -637.459081    3      1      
iter:   2  06:13:58  -3.20  -3.08  -637.661126    4      1      
iter:   3  06:16:04  -3.57  -2.47  -637.456102    3      1      
iter:   4  06:18:09  -3.91  -3.07  -637.454882    3      1      
iter:   5  06:20:17  -4.14  -3.48  -637.454914    3      1      
iter:   6  06:22:26  -4.23  -3.71  -637.452358    3      1      
iter:   7  06:24:35  -4.18  -3.68  -637.454579    2      1      
iter:   8  06:26:44  -4.39  -3.69  -637.451890    2      1      
iter:   9  06:28:51  -4.86  -3.92  -637.452078    2      1      
iter:  10  06:30:58  -5.00  -4.02  -637.453851    3      1      
iter:  11  06:33:06  -5.30  -3.84  -637.452251    3      1      
iter:  12  06:35:14  -5.62  -4.31  -637.452659    2      1      
iter:  13  06:37:20  -5.89  -4.49  -637.452470    2      1      
iter:  14  06:39:27  -6.10  -4.55  -637.452810    2      1      
iter:  15  06:41:33  -6.27  -4.43  -637.452404    2      1      
iter:  16  06:43:40  -6.56  -4.58  -637.452535    2      1      
iter:  17  06:45:48  -6.74  -4.90  -637.452347    2      1      
iter:  18  06:47:56  -6.95  -4.64  -637.452750    2      1      
iter:  19  06:50:02  -7.13  -4.56  -637.452498    2      1      
iter:  20  06:52:07  -7.41  -5.05  -637.452541    2      1      

Converged after 20 iterations.

Dipole moment: (-56.455013, -47.152938, -0.670636) |e|*Ang

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

Kinetic:       +213.982135
Potential:     -422.059849
External:        +0.000000
XC:            -441.698364
Entropy (-ST):   -1.303536
Local:          +12.975305
--------------------------
Free energy:   -638.104309
Extrapolated:  -637.452541

Fermi level: -5.50320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.41505    0.06509
  0   319     -5.39254    0.05522
  0   320     -5.37484    0.04821
  0   321     -5.27441    0.02047

  1   318     -5.62580    0.34361
  1   319     -5.60376    0.32541
  1   320     -5.58223    0.30574
  1   321     -5.53752    0.25999



Forces in eV/Ang:
  0 O    -0.00067    0.00518    0.79195
  1 Mo    0.00409   -0.00757   -3.10269
  2 Mo   -0.00043    0.00251    2.36340
  3 O     2.47215    0.00220   -0.42158
  4 O    -2.47008   -0.00045   -0.42322
  5 O     0.00163    0.01170    2.38789
  6 O    -0.00010    0.00477   -3.05776
  7 Mo   -0.00249   -0.17770    0.01291
  8 Mo   -0.00793    0.04377   -0.44499
  9 O     2.60079    0.02197   -0.18874
 10 O    -2.59649    0.03294   -0.19480
 11 O     0.00025   -0.00246    2.28529
 12 O     0.00430    0.02322   -0.01458
 13 Mo    0.04967   -0.13370   -0.06701
 14 Mo   -0.01252    0.03787    0.03538
 15 O     0.03834    0.02112   -0.02603
 16 O    -0.03493    0.02851   -0.02052
 17 O     0.01504   -0.18297   -0.53700
 18 O     0.00790   -0.02578   -0.02324
 19 Mo   -0.04771    0.03603    0.16017
 20 Mo   -0.04830    0.16997    2.08659
 21 O     0.02696   -0.28615   -0.45882
 22 O     0.01380   -0.09924   -0.13525
 23 O     0.07887    0.01913   -0.14630
 24 O     0.00640    0.00232    0.79553
 25 Mo   -0.00473   -0.03133   -3.11954
 26 Mo    0.00003   -0.00207    2.35807
 27 O     2.47307    0.00106   -0.42596
 28 O    -2.47441   -0.00162   -0.42554
 29 O     0.00043    0.02904    2.36790
 30 O    -0.00047   -0.01789   -3.02166
 31 Mo    0.00460    0.23292    0.09508
 32 Mo    0.00974   -0.02761   -0.38963
 33 O     2.62787   -0.01813   -0.24224
 34 O    -2.63535   -0.00881   -0.24420
 35 O     0.00031    0.07275    2.22725
 36 O    -0.00127   -0.04248    0.08390
 37 Mo   -0.01126    0.14411    0.16453
 38 Mo   -0.00716    0.03200   -0.01114
 39 O     0.00873   -0.04306   -0.02525
 40 O    -0.01445   -0.05411   -0.02084
 41 O    -0.04245   -0.29636    0.84312
 42 O    -0.00785    0.01027    0.00459
 43 Mo    0.03267   -0.12536    0.01076
 44 Mo    0.00871    0.01558   -3.15739
 45 O     0.09315    0.41021    0.10390
 46 O    -0.17309    0.50270   -0.08983
 47 O     0.02316   -0.13382    0.13739
 48 O    -0.00516    0.00212    0.79308
 49 Mo   -0.00080   -0.00048   -3.11167
 50 Mo   -0.00078   -0.00084    2.34709
 51 O     2.46228    0.00130   -0.42716
 52 O    -2.46185   -0.00110   -0.42637
 53 O    -0.00142    0.02016    2.37291
 54 O    -0.00019    0.01480   -3.01811
 55 Mo    0.00468   -0.02505    0.29168
 56 Mo   -0.00531   -0.06279   -0.23636
 57 O     2.61125    0.02114   -0.25199
 58 O    -2.61760    0.02659   -0.25784
 59 O    -0.00461   -0.03446    2.42417
 60 O    -0.00992   -0.02438    0.07909
 61 Mo    0.03701    0.20620    0.01252
 62 Mo   -0.00776   -0.08004   -0.01262
 63 O    -0.01788    0.00221    0.00598
 64 O     0.01842    0.03556   -0.00609
 65 O    -0.00633   -0.03679    0.04877
 66 O     0.01038   -0.01878    0.01039
 67 Mo    0.01200    0.35969   -0.04667
 68 Mo    0.10071    0.26395    0.13244
 69 O    -0.05260   -0.34037    0.61365
 70 O     0.01873   -0.34558    0.55354
 71 O     0.00280   -0.06890   -0.15071
 72 N    -0.11780    0.05163   -0.08289
 73 N     0.07969    0.01490    0.01117
 74 O    -0.02745   -0.07802   -0.00520
 75 H    -0.02656   -0.03469   -0.09075

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.529355    1.513863   24.519710    ( 0.0000,  0.0000,  0.0000)
  73 N      3.859899    1.516628   25.661530    ( 0.0000,  0.0000,  0.0000)
  74 O      3.029185    2.382023   26.622694    ( 0.0000,  0.0000,  0.0000)
  75 H      2.194807    2.575473   26.140782    ( 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  07:05:12  -3.56   +inf  -637.453419    3      1      
iter:   2  07:07:19  -3.91  -3.39  -637.513201    3      1      
iter:   3  07:09:26  -4.13  -2.77  -637.452167    3      1      
iter:   4  07:11:33  -4.42  -3.30  -637.453033    3      1      
iter:   5  07:13:39  -4.86  -3.72  -637.453405    3      1      
iter:   6  07:15:45  -4.87  -4.05  -637.452104    2      1      
iter:   7  07:17:51  -4.78  -3.98  -637.452943    2      1      
iter:   8  07:19:56  -5.38  -4.22  -637.452113    2      1      
iter:   9  07:22:02  -5.51  -4.14  -637.452452    2      1      
iter:  10  07:24:07  -5.39  -4.57  -637.452640    2      1      
iter:  11  07:26:12  -6.07  -4.74  -637.452488    2      1      
iter:  12  07:28:18  -6.26  -4.77  -637.452547    2      1      
iter:  13  07:30:23  -6.54  -4.87  -637.452798    2      1      
iter:  14  07:32:29  -7.00  -4.56  -637.452552    2      1      
iter:  15  07:34:35  -7.13  -5.16  -637.452526    2      1      
iter:  16  07:36:28  -7.28  -5.09  -637.452609    2      1      
iter:  17  07:38:21  -7.37  -5.10  -637.452521    2      1      
iter:  18  07:40:13  -7.56  -5.18  -637.452601    2      1      

Converged after 18 iterations.

Dipole moment: (-56.457269, -47.153022, -0.655493) |e|*Ang

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

Kinetic:       +213.965750
Potential:     -422.011607
External:        +0.000000
XC:            -441.733948
Entropy (-ST):   -1.303424
Local:          +12.978916
--------------------------
Free energy:   -638.104313
Extrapolated:  -637.452601

Fermi level: -5.48879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.40067    0.06510
  0   319     -5.37792    0.05513
  0   320     -5.36039    0.04819
  0   321     -5.26006    0.02048

  1   318     -5.61144    0.34365
  1   319     -5.58934    0.32539
  1   320     -5.56791    0.30582
  1   321     -5.52305    0.25992



Forces in eV/Ang:
  0 O    -0.00068    0.00519    0.79131
  1 Mo    0.00410   -0.00757   -3.10261
  2 Mo   -0.00044    0.00251    2.36314
  3 O     2.47214    0.00221   -0.42166
  4 O    -2.47006   -0.00045   -0.42331
  5 O     0.00165    0.01171    2.38792
  6 O    -0.00010    0.00477   -3.05770
  7 Mo   -0.00253   -0.17768    0.01293
  8 Mo   -0.00797    0.04381   -0.44470
  9 O     2.60077    0.02194   -0.18878
 10 O    -2.59641    0.03297   -0.19486
 11 O     0.00024   -0.00244    2.28524
 12 O     0.00432    0.02336   -0.01484
 13 Mo    0.04998   -0.13467   -0.06852
 14 Mo   -0.01252    0.03793    0.03433
 15 O     0.03848    0.02116   -0.02633
 16 O    -0.03513    0.02858   -0.02083
 17 O     0.01470   -0.18310   -0.53655
 18 O     0.00782   -0.02578   -0.02357
 19 Mo   -0.04745    0.03594    0.16025
 20 Mo   -0.04668    0.17047    2.11220
 21 O     0.02696   -0.28767   -0.46025
 22 O     0.01349   -0.09969   -0.13523
 23 O     0.08006    0.02005   -0.14322
 24 O     0.00643    0.00232    0.79490
 25 Mo   -0.00475   -0.03134   -3.11948
 26 Mo    0.00003   -0.00207    2.35780
 27 O     2.47305    0.00107   -0.42604
 28 O    -2.47440   -0.00163   -0.42561
 29 O     0.00042    0.02904    2.36796
 30 O    -0.00047   -0.01789   -3.02160
 31 Mo    0.00462    0.23287    0.09508
 32 Mo    0.00981   -0.02762   -0.38959
 33 O     2.62784   -0.01813   -0.24230
 34 O    -2.63535   -0.00878   -0.24425
 35 O     0.00033    0.07277    2.22720
 36 O    -0.00128   -0.04272    0.08407
 37 Mo   -0.01110    0.14476    0.16352
 38 Mo   -0.00721    0.03229   -0.01204
 39 O     0.00882   -0.04309   -0.02567
 40 O    -0.01471   -0.05413   -0.02115
 41 O    -0.04284   -0.29502    0.84143
 42 O    -0.00811    0.01080    0.00470
 43 Mo    0.03418   -0.12576    0.01073
 44 Mo    0.00821    0.01183   -3.15724
 45 O     0.09357    0.41193    0.10264
 46 O    -0.17616    0.50633   -0.09425
 47 O     0.02386   -0.13528    0.14130
 48 O    -0.00517    0.00212    0.79244
 49 Mo   -0.00081   -0.00045   -3.11160
 50 Mo   -0.00079   -0.00084    2.34682
 51 O     2.46225    0.00130   -0.42725
 52 O    -2.46183   -0.00111   -0.42645
 53 O    -0.00142    0.02015    2.37296
 54 O    -0.00018    0.01480   -3.01804
 55 Mo    0.00468   -0.02505    0.29167
 56 Mo   -0.00532   -0.06282   -0.23625
 57 O     2.61122    0.02113   -0.25203
 58 O    -2.61760    0.02660   -0.25789
 59 O    -0.00462   -0.03446    2.42410
 60 O    -0.01000   -0.02410    0.07904
 61 Mo    0.03729    0.20624    0.01152
 62 Mo   -0.00779   -0.08037   -0.01352
 63 O    -0.01776    0.00208    0.00579
 64 O     0.01833    0.03557   -0.00633
 65 O    -0.00635   -0.03682    0.04855
 66 O     0.01039   -0.01917    0.01048
 67 Mo    0.01193    0.36106   -0.04983
 68 Mo    0.10135    0.26472    0.13308
 69 O    -0.05181   -0.34046    0.61464
 70 O     0.01779   -0.34573    0.55514
 71 O     0.00324   -0.06846   -0.14778
 72 N    -0.10539    0.04201   -0.03467
 73 N     0.11237   -0.00464   -0.06306
 74 O    -0.00093   -0.06479    0.03896
 75 H    -0.07233   -0.00851   -0.11799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.524109    1.518509   24.518094    ( 0.0000,  0.0000,  0.0000)
  73 N      3.855352    1.516201   25.663302    ( 0.0000,  0.0000,  0.0000)
  74 O      3.047812    2.384400   26.616206    ( 0.0000,  0.0000,  0.0000)
  75 H      2.224159    2.600261   26.129644    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:45:02  -2.55   +inf  -637.460473    3      1      
iter:   2  07:47:09  -3.07  -3.02  -637.770915    3      1      
iter:   3  07:49:17  -3.39  -2.37  -637.454647    3      1      
iter:   4  07:51:25  -3.65  -3.19  -637.456403    3      1      
iter:   5  07:53:31  -3.93  -3.30  -637.453923    3      1      
iter:   6  07:55:38  -4.06  -3.62  -637.450509    2      1      
iter:   7  07:57:45  -4.10  -3.63  -637.451775    3      1      
iter:   8  07:59:55  -4.44  -3.76  -637.449481    2      1      
iter:   9  08:02:03  -4.85  -3.64  -637.450362    2      1      
iter:  10  08:04:10  -4.79  -3.98  -637.451900    3      1      
iter:  11  08:06:20  -5.22  -3.80  -637.449939    3      1      
iter:  12  08:08:37  -5.51  -4.01  -637.450670    3      1      
iter:  13  08:10:45  -5.94  -4.38  -637.450845    2      1      
iter:  14  08:12:54  -6.19  -4.30  -637.450304    2      1      
iter:  15  08:15:04  -6.38  -4.40  -637.450974    2      1      
iter:  16  08:17:12  -6.62  -4.27  -637.450720    2      1      
iter:  17  08:19:20  -6.51  -4.52  -637.450344    2      1      
iter:  18  08:21:27  -7.07  -4.62  -637.450459    2      1      
iter:  19  08:23:34  -7.26  -4.90  -637.450479    2      1      
iter:  20  08:25:38  -7.32  -5.10  -637.450435    2      1      
iter:  21  08:27:41  -7.45  -4.92  -637.450624    2      1      

Converged after 21 iterations.

Dipole moment: (-56.458439, -47.150388, -0.626088) |e|*Ang

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

Kinetic:       +214.050197
Potential:     -422.009369
External:        +0.000000
XC:            -441.819154
Entropy (-ST):   -1.303181
Local:          +12.979293
--------------------------
Free energy:   -638.102214
Extrapolated:  -637.450624

Fermi level: -5.46080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.37277    0.06513
  0   319     -5.35144    0.05577
  0   320     -5.33218    0.04811
  0   321     -5.23253    0.02057

  1   318     -5.58403    0.34410
  1   319     -5.56135    0.32539
  1   320     -5.54018    0.30607
  1   321     -5.49486    0.25970



Forces in eV/Ang:
  0 O    -0.00067    0.00520    0.79030
  1 Mo    0.00415   -0.00733   -3.10221
  2 Mo   -0.00046    0.00249    2.36244
  3 O     2.47172    0.00224   -0.42207
  4 O    -2.46961   -0.00044   -0.42375
  5 O     0.00167    0.01172    2.38741
  6 O    -0.00009    0.00472   -3.05808
  7 Mo   -0.00265   -0.17768    0.01234
  8 Mo   -0.00800    0.04399   -0.44596
  9 O     2.60080    0.02188   -0.18895
 10 O    -2.59631    0.03309   -0.19506
 11 O     0.00025   -0.00240    2.28511
 12 O     0.00429    0.02373   -0.01441
 13 Mo    0.05069   -0.13547   -0.06822
 14 Mo   -0.01248    0.03805    0.03503
 15 O     0.03853    0.02095   -0.02610
 16 O    -0.03529    0.02839   -0.02065
 17 O     0.01687   -0.18633   -0.53695
 18 O     0.00771   -0.02597   -0.02309
 19 Mo   -0.04581    0.03652    0.15572
 20 Mo   -0.05701    0.17259    2.13580
 21 O     0.02272   -0.28665   -0.46006
 22 O     0.01471   -0.10008   -0.13671
 23 O     0.08001    0.02160   -0.14205
 24 O     0.00652    0.00234    0.79406
 25 Mo   -0.00481   -0.03162   -3.11909
 26 Mo    0.00003   -0.00206    2.35710
 27 O     2.47258    0.00106   -0.42647
 28 O    -2.47396   -0.00167   -0.42604
 29 O     0.00043    0.02909    2.36746
 30 O    -0.00049   -0.01784   -3.02202
 31 Mo    0.00469    0.23283    0.09445
 32 Mo    0.00996   -0.02755   -0.39090
 33 O     2.62783   -0.01820   -0.24251
 34 O    -2.63544   -0.00867   -0.24442
 35 O     0.00040    0.07281    2.22704
 36 O    -0.00127   -0.04284    0.08534
 37 Mo   -0.01117    0.14474    0.16493
 38 Mo   -0.00710    0.03214   -0.01258
 39 O     0.00872   -0.04287   -0.02557
 40 O    -0.01484   -0.05387   -0.02094
 41 O    -0.04423   -0.29117    0.83579
 42 O    -0.00866    0.01032    0.00648
 43 Mo    0.03768   -0.12820    0.00740
 44 Mo    0.00635    0.00902   -3.15898
 45 O     0.09003    0.41248    0.10291
 46 O    -0.17852    0.51612   -0.11033
 47 O     0.02528   -0.13890    0.14800
 48 O    -0.00524    0.00207    0.79159
 49 Mo   -0.00083   -0.00036   -3.11130
 50 Mo   -0.00081   -0.00082    2.34617
 51 O     2.46184    0.00131   -0.42766
 52 O    -2.46139   -0.00113   -0.42686
 53 O    -0.00144    0.02003    2.37244
 54 O    -0.00018    0.01472   -3.01853
 55 Mo    0.00472   -0.02507    0.29105
 56 Mo   -0.00536   -0.06309   -0.23707
 57 O     2.61122    0.02108   -0.25220
 58 O    -2.61771    0.02659   -0.25809
 59 O    -0.00463   -0.03441    2.42370
 60 O    -0.01021   -0.02393    0.07920
 61 Mo    0.03809    0.20692    0.01059
 62 Mo   -0.00772   -0.08046   -0.01314
 63 O    -0.01767    0.00172    0.00641
 64 O     0.01807    0.03572   -0.00585
 65 O    -0.00648   -0.03635    0.04768
 66 O     0.01022   -0.01870    0.01120
 67 Mo    0.01154    0.36521   -0.06132
 68 Mo    0.10220    0.26342    0.13287
 69 O    -0.05005   -0.34085    0.61617
 70 O     0.01529   -0.34631    0.55765
 71 O     0.00337   -0.06691   -0.14496
 72 N    -0.05672    0.02034    0.07551
 73 N     0.15023   -0.04566   -0.17679
 74 O     0.04493   -0.09640    0.11800
 75 H    -0.16753    0.03719   -0.14784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.517191    1.525767   24.516572    ( 0.0000,  0.0000,  0.0000)
  73 N      3.853101    1.514417   25.662904    ( 0.0000,  0.0000,  0.0000)
  74 O      3.065708    2.379998   26.611346    ( 0.0000,  0.0000,  0.0000)
  75 H      2.251133    2.620791   26.115305    ( 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  08:39:34  -2.58   +inf  -637.465723    2      1      
iter:   2  08:41:43  -2.92  -2.85  -638.224622    3      1      
iter:   3  08:43:50  -3.24  -2.18  -637.452471    3      1      
iter:   4  08:45:58  -3.63  -3.39  -637.452448    3      1      
iter:   5  08:48:07  -3.92  -3.42  -637.451025    3      1      
iter:   6  08:50:16  -4.12  -3.68  -637.449447    3      1      
iter:   7  08:52:24  -4.25  -3.76  -637.450823    2      1      
iter:   8  08:54:32  -4.44  -3.73  -637.448065    3      1      
iter:   9  08:56:39  -4.65  -3.28  -637.448780    2      1      
iter:  10  08:58:45  -4.93  -3.89  -637.450805    3      1      
iter:  11  09:00:50  -5.03  -3.68  -637.448970    3      1      
iter:  12  09:02:56  -5.25  -3.96  -637.448174    2      1      
iter:  13  09:05:02  -5.49  -3.98  -637.449510    2      1      
iter:  14  09:07:07  -5.77  -4.16  -637.449105    2      1      
iter:  15  09:09:13  -5.93  -4.46  -637.449037    2      1      
iter:  16  09:11:19  -6.15  -4.64  -637.448922    2      1      
iter:  17  09:13:26  -6.41  -4.69  -637.448987    2      1      
iter:  18  09:15:32  -6.69  -4.56  -637.448755    2      1      
iter:  19  09:17:37  -6.87  -4.55  -637.449582    2      1      
iter:  20  09:19:44  -7.01  -4.20  -637.448911    2      1      
iter:  21  09:21:50  -7.14  -5.01  -637.448828    2      1      
iter:  22  09:23:56  -7.40  -4.79  -637.448985    2      1      
iter:  23  09:25:49  -7.66  -5.18  -637.448976    2      1      

Converged after 23 iterations.

Dipole moment: (-56.458119, -47.147266, -0.600418) |e|*Ang

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

Kinetic:       +214.053511
Potential:     -421.961292
External:        +0.000000
XC:            -441.868829
Entropy (-ST):   -1.303254
Local:          +12.979261
--------------------------
Free energy:   -638.100603
Extrapolated:  -637.448976

Fermi level: -5.43589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.34797    0.06519
  0   319     -5.32796    0.05636
  0   320     -5.30752    0.04820
  0   321     -5.20800    0.02064

  1   318     -5.55937    0.34430
  1   319     -5.53657    0.32551
  1   320     -5.51526    0.30606
  1   321     -5.47000    0.25976



Forces in eV/Ang:
  0 O    -0.00067    0.00519    0.78898
  1 Mo    0.00419   -0.00707   -3.10073
  2 Mo   -0.00048    0.00249    2.36320
  3 O     2.47252    0.00225   -0.42188
  4 O    -2.47040   -0.00043   -0.42359
  5 O     0.00165    0.01170    2.38813
  6 O    -0.00007    0.00466   -3.05699
  7 Mo   -0.00276   -0.17766    0.01290
  8 Mo   -0.00797    0.04410   -0.44599
  9 O     2.60079    0.02187   -0.18853
 10 O    -2.59618    0.03320   -0.19467
 11 O     0.00027   -0.00236    2.28530
 12 O     0.00408    0.02413   -0.01372
 13 Mo    0.05160   -0.13544   -0.06843
 14 Mo   -0.01250    0.03820    0.03506
 15 O     0.03832    0.02087   -0.02606
 16 O    -0.03527    0.02808   -0.02077
 17 O     0.02133   -0.19384   -0.53899
 18 O     0.00763   -0.02639   -0.02333
 19 Mo   -0.04308    0.03675    0.15401
 20 Mo   -0.07555    0.18602    2.15372
 21 O     0.01503   -0.28271   -0.45255
 22 O     0.01717   -0.09964   -0.13632
 23 O     0.07910    0.02297   -0.14087
 24 O     0.00657    0.00238    0.79286
 25 Mo   -0.00482   -0.03185   -3.11759
 26 Mo    0.00003   -0.00205    2.35785
 27 O     2.47335    0.00107   -0.42629
 28 O    -2.47475   -0.00171   -0.42587
 29 O     0.00043    0.02914    2.36818
 30 O    -0.00049   -0.01785   -3.02090
 31 Mo    0.00471    0.23276    0.09497
 32 Mo    0.01005   -0.02749   -0.39107
 33 O     2.62780   -0.01828   -0.24211
 34 O    -2.63544   -0.00863   -0.24397
 35 O     0.00045    0.07285    2.22709
 36 O    -0.00121   -0.04311    0.08701
 37 Mo   -0.01038    0.14538    0.16566
 38 Mo   -0.00706    0.03208   -0.01306
 39 O     0.00828   -0.04280   -0.02579
 40 O    -0.01479   -0.05363   -0.02105
 41 O    -0.04542   -0.28724    0.82952
 42 O    -0.00943    0.01026    0.00780
 43 Mo    0.04216   -0.13107    0.00632
 44 Mo    0.00440    0.00433   -3.16007
 45 O     0.08591    0.41306    0.10360
 46 O    -0.18342    0.52580   -0.12891
 47 O     0.02603   -0.14134    0.15361
 48 O    -0.00527    0.00203    0.79041
 49 Mo   -0.00090   -0.00033   -3.10993
 50 Mo   -0.00082   -0.00082    2.34698
 51 O     2.46264    0.00131   -0.42747
 52 O    -2.46217   -0.00114   -0.42668
 53 O    -0.00145    0.01995    2.37311
 54 O    -0.00019    0.01471   -3.01750
 55 Mo    0.00478   -0.02509    0.29155
 56 Mo   -0.00535   -0.06338   -0.23650
 57 O     2.61120    0.02105   -0.25177
 58 O    -2.61786    0.02657   -0.25772
 59 O    -0.00459   -0.03432    2.42357
 60 O    -0.01023   -0.02408    0.07920
 61 Mo    0.03872    0.20747    0.00987
 62 Mo   -0.00772   -0.08056   -0.01285
 63 O    -0.01794    0.00150    0.00653
 64 O     0.01820    0.03583   -0.00583
 65 O    -0.00672   -0.03564    0.04721
 66 O     0.00989   -0.01837    0.01158
 67 Mo    0.01083    0.36896   -0.07026
 68 Mo    0.10227    0.26155    0.13238
 69 O    -0.04865   -0.34097    0.61821
 70 O     0.01346   -0.34624    0.56036
 71 O     0.00333   -0.06556   -0.14182
 72 N    -0.06030    0.00789    0.06865
 73 N     0.15854   -0.06996   -0.19759
 74 O    -0.07751   -0.05315    0.02948
 75 H    -0.08570    0.02688   -0.05478

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.511427    1.530137   24.513470    ( 0.0000,  0.0000,  0.0000)
  73 N      3.855689    1.509146   25.657161    ( 0.0000,  0.0000,  0.0000)
  74 O      3.074757    2.378014   26.609698    ( 0.0000,  0.0000,  0.0000)
  75 H      2.268028    2.636991   26.107502    ( 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  09:30:37  -2.96   +inf  -637.447836    2      1      
iter:   2  09:32:45  -3.60  -3.40  -637.515221    3      1      
iter:   3  09:34:52  -3.97  -2.75  -637.449816    3      1      
iter:   4  09:37:00  -4.34  -3.93  -637.449676    3      1      
iter:   5  09:39:07  -4.53  -3.92  -637.449469    2      1      
iter:   6  09:41:16  -4.57  -3.93  -637.449316    3      1      
iter:   7  09:43:25  -4.88  -4.19  -637.449574    2      1      
iter:   8  09:45:33  -5.11  -4.44  -637.448722    2      1      
iter:   9  09:47:40  -5.37  -4.01  -637.449683    2      1      
iter:  10  09:49:51  -5.55  -4.43  -637.449685    2      1      
iter:  11  09:51:58  -5.77  -4.48  -637.449519    2      1      
iter:  12  09:54:05  -5.96  -4.58  -637.449410    2      1      
iter:  13  09:56:13  -6.31  -4.62  -637.449663    2      1      
iter:  14  09:58:20  -6.47  -4.64  -637.449442    2      1      
iter:  15  10:00:28  -6.67  -5.01  -637.449536    2      1      
iter:  16  10:02:36  -6.83  -5.04  -637.449525    2      1      
iter:  17  10:04:42  -7.10  -5.15  -637.449470    2      1      
iter:  18  10:06:45  -7.37  -5.31  -637.449512    2      1      
iter:  19  10:08:38  -7.60  -5.39  -637.449460    2      1      

Converged after 19 iterations.

Dipole moment: (-56.454106, -47.143417, -0.604665) |e|*Ang

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

Kinetic:       +214.147847
Potential:     -422.049679
External:        +0.000000
XC:            -441.874706
Entropy (-ST):   -1.303257
Local:          +12.978707
--------------------------
Free energy:   -638.101088
Extrapolated:  -637.449460

Fermi level: -5.43987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.35195    0.06518
  0   319     -5.33328    0.05693
  0   320     -5.31162    0.04825
  0   321     -5.21219    0.02068

  1   318     -5.56357    0.34446
  1   319     -5.54064    0.32559
  1   320     -5.51920    0.30601
  1   321     -5.47406    0.25985



Forces in eV/Ang:
  0 O    -0.00066    0.00518    0.78902
  1 Mo    0.00421   -0.00688   -3.10082
  2 Mo   -0.00049    0.00249    2.36320
  3 O     2.47280    0.00224   -0.42194
  4 O    -2.47068   -0.00042   -0.42366
  5 O     0.00162    0.01169    2.38817
  6 O    -0.00006    0.00463   -3.05704
  7 Mo   -0.00278   -0.17770    0.01316
  8 Mo   -0.00784    0.04410   -0.44615
  9 O     2.60085    0.02191   -0.18857
 10 O    -2.59621    0.03320   -0.19471
 11 O     0.00031   -0.00233    2.28539
 12 O     0.00391    0.02429   -0.01342
 13 Mo    0.05174   -0.13336   -0.06749
 14 Mo   -0.01256    0.03832    0.03498
 15 O     0.03812    0.02071   -0.02599
 16 O    -0.03517    0.02773   -0.02075
 17 O     0.02702   -0.20158   -0.54922
 18 O     0.00780   -0.02680   -0.02339
 19 Mo   -0.03911    0.03752    0.15685
 20 Mo   -0.10015    0.20018    2.12562
 21 O     0.00811   -0.27774   -0.44422
 22 O     0.01787   -0.10043   -0.13740
 23 O     0.07763    0.02302   -0.14504
 24 O     0.00657    0.00242    0.79294
 25 Mo   -0.00481   -0.03199   -3.11762
 26 Mo    0.00002   -0.00204    2.35785
 27 O     2.47362    0.00107   -0.42636
 28 O    -2.47502   -0.00171   -0.42595
 29 O     0.00042    0.02918    2.36817
 30 O    -0.00049   -0.01787   -3.02089
 31 Mo    0.00467    0.23279    0.09525
 32 Mo    0.01007   -0.02742   -0.39107
 33 O     2.62785   -0.01829   -0.24214
 34 O    -2.63547   -0.00864   -0.24398
 35 O     0.00048    0.07286    2.22719
 36 O    -0.00116   -0.04305    0.08757
 37 Mo   -0.00968    0.14523    0.16634
 38 Mo   -0.00702    0.03190   -0.01371
 39 O     0.00802   -0.04272   -0.02572
 40 O    -0.01457   -0.05334   -0.02104
 41 O    -0.04594   -0.28605    0.82695
 42 O    -0.00966    0.00998    0.00837
 43 Mo    0.04335   -0.13307    0.01015
 44 Mo    0.00434    0.00490   -3.15932
 45 O     0.08408    0.41365    0.10466
 46 O    -0.18395    0.52985   -0.13790
 47 O     0.02645   -0.14077    0.15347
 48 O    -0.00527    0.00200    0.79051
 49 Mo   -0.00093   -0.00036   -3.11007
 50 Mo   -0.00082   -0.00082    2.34702
 51 O     2.46294    0.00130   -0.42751
 52 O    -2.46245   -0.00114   -0.42674
 53 O    -0.00144    0.01992    2.37311
 54 O    -0.00020    0.01469   -3.01758
 55 Mo    0.00484   -0.02509    0.29186
 56 Mo   -0.00540   -0.06357   -0.23596
 57 O     2.61124    0.02104   -0.25183
 58 O    -2.61801    0.02655   -0.25782
 59 O    -0.00456   -0.03428    2.42360
 60 O    -0.01011   -0.02476    0.07861
 61 Mo    0.03895    0.20769    0.00972
 62 Mo   -0.00763   -0.08049   -0.01300
 63 O    -0.01829    0.00151    0.00662
 64 O     0.01833    0.03582   -0.00570
 65 O    -0.00683   -0.03509    0.04734
 66 O     0.00946   -0.01808    0.01168
 67 Mo    0.01082    0.36999   -0.06807
 68 Mo    0.10064    0.25904    0.13302
 69 O    -0.04900   -0.34114    0.61865
 70 O     0.01348   -0.34597    0.56128
 71 O     0.00311   -0.06584   -0.14260
 72 N    -0.02124   -0.01357    0.04881
 73 N     0.08398   -0.06212   -0.17323
 74 O    -0.08809   -0.04629    0.00327
 75 H    -0.04258    0.00459   -0.01498

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.509080    1.531433   24.510700    ( 0.0000,  0.0000,  0.0000)
  73 N      3.861626    1.503833   25.649154    ( 0.0000,  0.0000,  0.0000)
  74 O      3.070008    2.372075   26.611894    ( 0.0000,  0.0000,  0.0000)
  75 H      2.265985    2.635609   26.106536    ( 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  10:15:35  -3.08   +inf  -637.457241    2      1      
iter:   2  10:17:43  -3.63  -3.50  -637.466721    3      1      
iter:   3  10:19:51  -3.95  -2.87  -637.455476    3      1      
iter:   4  10:21:59  -4.22  -3.64  -637.452191    3      1      
iter:   5  10:24:05  -4.48  -3.92  -637.454095    3      1      
iter:   6  10:26:12  -4.78  -3.58  -637.452142    3      1      
iter:   7  10:28:17  -4.75  -4.19  -637.452219    2      1      
iter:   8  10:30:23  -5.12  -4.13  -637.450259    3      1      
iter:   9  10:32:28  -5.24  -3.58  -637.452108    2      1      
iter:  10  10:34:35  -5.64  -4.24  -637.451657    2      1      
iter:  11  10:36:41  -5.50  -4.43  -637.451759    2      1      
iter:  12  10:38:49  -5.72  -4.79  -637.451645    2      1      
iter:  13  10:40:56  -6.12  -4.71  -637.451859    2      1      
iter:  14  10:43:01  -6.39  -4.73  -637.451707    2      1      
iter:  15  10:45:06  -6.73  -4.87  -637.451782    2      1      
iter:  16  10:47:11  -6.97  -4.92  -637.451725    2      1      
iter:  17  10:49:13  -6.91  -4.97  -637.451733    2      1      
iter:  18  10:51:07  -6.94  -5.05  -637.451809    2      1      
iter:  19  10:53:01  -7.66  -4.97  -637.451602    2      1      

Converged after 19 iterations.

Dipole moment: (-56.449438, -47.140515, -0.628001) |e|*Ang

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

Kinetic:       +214.320044
Potential:     -422.238149
External:        +0.000000
XC:            -441.856547
Entropy (-ST):   -1.303432
Local:          +12.974765
--------------------------
Free energy:   -638.103317
Extrapolated:  -637.451602

Fermi level: -5.46209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.37413    0.06517
  0   319     -5.35539    0.05689
  0   320     -5.33417    0.04838
  0   321     -5.23423    0.02065

  1   318     -5.58552    0.34425
  1   319     -5.56308    0.32578
  1   320     -5.54115    0.30576
  1   321     -5.49649    0.26008



Forces in eV/Ang:
  0 O    -0.00065    0.00516    0.78959
  1 Mo    0.00422   -0.00687   -3.10139
  2 Mo   -0.00049    0.00250    2.36345
  3 O     2.47325    0.00222   -0.42170
  4 O    -2.47117   -0.00041   -0.42340
  5 O     0.00157    0.01165    2.38866
  6 O    -0.00006    0.00463   -3.05716
  7 Mo   -0.00273   -0.17771    0.01366
  8 Mo   -0.00769    0.04397   -0.44547
  9 O     2.60118    0.02196   -0.18832
 10 O    -2.59659    0.03313   -0.19443
 11 O     0.00034   -0.00233    2.28559
 12 O     0.00373    0.02409   -0.01346
 13 Mo    0.05154   -0.13059   -0.06551
 14 Mo   -0.01271    0.03833    0.03622
 15 O     0.03792    0.02077   -0.02554
 16 O    -0.03506    0.02758   -0.02030
 17 O     0.03170   -0.20744   -0.56250
 18 O     0.00797   -0.02710   -0.02308
 19 Mo   -0.03633    0.03736    0.15969
 20 Mo   -0.11920    0.21421    2.07488
 21 O     0.00442   -0.27411   -0.43693
 22 O     0.01715   -0.10239   -0.13841
 23 O     0.07665    0.02218   -0.15196
 24 O     0.00653    0.00243    0.79344
 25 Mo   -0.00476   -0.03193   -3.11814
 26 Mo    0.00001   -0.00205    2.35806
 27 O     2.47411    0.00107   -0.42610
 28 O    -2.47550   -0.00170   -0.42569
 29 O     0.00042    0.02920    2.36865
 30 O    -0.00047   -0.01794   -3.02092
 31 Mo    0.00458    0.23280    0.09578
 32 Mo    0.01004   -0.02741   -0.39028
 33 O     2.62818   -0.01824   -0.24185
 34 O    -2.63573   -0.00869   -0.24371
 35 O     0.00046    0.07282    2.22756
 36 O    -0.00112   -0.04281    0.08718
 37 Mo   -0.00904    0.14471    0.16774
 38 Mo   -0.00707    0.03184   -0.01227
 39 O     0.00787   -0.04288   -0.02522
 40 O    -0.01432   -0.05330   -0.02064
 41 O    -0.04557   -0.28764    0.82980
 42 O    -0.00953    0.01000    0.00775
 43 Mo    0.04178   -0.13320    0.01335
 44 Mo    0.00607    0.00951   -3.16092
 45 O     0.08654    0.41485    0.10456
 46 O    -0.18491    0.52967   -0.13932
 47 O     0.02580   -0.13771    0.14845
 48 O    -0.00524    0.00202    0.79105
 49 Mo   -0.00096   -0.00045   -3.11062
 50 Mo   -0.00081   -0.00083    2.34725
 51 O     2.46344    0.00129   -0.42725
 52 O    -2.46293   -0.00113   -0.42649
 53 O    -0.00142    0.01997    2.37359
 54 O    -0.00022    0.01474   -3.01764
 55 Mo    0.00486   -0.02508    0.29243
 56 Mo   -0.00542   -0.06356   -0.23496
 57 O     2.61155    0.02104   -0.25158
 58 O    -2.61834    0.02655   -0.25759
 59 O    -0.00453   -0.03427    2.42405
 60 O    -0.00985   -0.02565    0.07789
 61 Mo    0.03874    0.20737    0.01171
 62 Mo   -0.00760   -0.08035   -0.01175
 63 O    -0.01868    0.00173    0.00681
 64 O     0.01858    0.03574   -0.00534
 65 O    -0.00688   -0.03499    0.04899
 66 O     0.00914   -0.01804    0.01139
 67 Mo    0.01081    0.36829   -0.06049
 68 Mo    0.09866    0.25708    0.13110
 69 O    -0.05069   -0.34086    0.61791
 70 O     0.01545   -0.34525    0.56037
 71 O     0.00279   -0.06746   -0.14670
 72 N     0.02537   -0.06830   -0.02407
 73 N     0.00836   -0.01884   -0.04000
 74 O    -0.06613   -0.09002    0.00720
 75 H    -0.01045   -0.02855   -0.00105

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.510175    1.528375   24.508118    ( 0.0000,  0.0000,  0.0000)
  73 N      3.871143    1.499818   25.639146    ( 0.0000,  0.0000,  0.0000)
  74 O      3.047014    2.354009   26.618610    ( 0.0000,  0.0000,  0.0000)
  75 H      2.239025    2.606868   26.113398    ( 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  11:01:09  -2.34   +inf  -637.509666    3      1      
iter:   2  11:03:17  -2.79  -2.79  -638.434159    3      1      
iter:   3  11:05:24  -3.13  -2.07  -637.461726    3      1      
iter:   4  11:07:30  -3.54  -3.41  -637.461592    3      1      
iter:   5  11:09:37  -3.79  -3.45  -637.458110    3      1      
iter:   6  11:11:45  -3.87  -3.37  -637.454597    3      1      
iter:   7  11:13:54  -4.28  -3.63  -637.456396    2      1      
iter:   8  11:16:01  -4.32  -3.65  -637.453056    2      1      
iter:   9  11:18:08  -4.43  -3.37  -637.454936    3      1      
iter:  10  11:20:18  -4.58  -4.02  -637.454948    2      1      
iter:  11  11:22:25  -4.86  -4.03  -637.453998    2      1      
iter:  12  11:24:32  -5.27  -4.26  -637.454277    2      1      
iter:  13  11:26:40  -5.65  -4.44  -637.453640    2      1      
iter:  14  11:28:46  -5.84  -4.06  -637.454265    2      1      
iter:  15  11:30:53  -6.09  -4.29  -637.454316    2      1      
iter:  16  11:32:58  -6.47  -4.48  -637.454250    2      1      
iter:  17  11:35:04  -6.55  -4.60  -637.454217    2      1      
iter:  18  11:37:11  -6.58  -4.77  -637.454278    2      1      
iter:  19  11:39:18  -6.98  -4.93  -637.453842    2      1      
iter:  20  11:41:25  -7.10  -4.29  -637.454345    2      1      
iter:  21  11:43:29  -7.23  -4.86  -637.454294    2      1      
iter:  22  11:45:22  -7.41  -4.90  -637.454357    2      1      

Converged after 22 iterations.

Dipole moment: (-56.444857, -47.139121, -0.664455) |e|*Ang

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

Kinetic:       +214.573682
Potential:     -422.524512
External:        +0.000000
XC:            -441.829088
Entropy (-ST):   -1.302880
Local:          +12.977002
--------------------------
Free energy:   -638.105797
Extrapolated:  -637.454357

Fermi level: -5.49747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.40930    0.06507
  0   319     -5.38870    0.05601
  0   320     -5.36890    0.04813
  0   321     -5.26906    0.02054

  1   318     -5.62054    0.34397
  1   319     -5.59793    0.32532
  1   320     -5.57662    0.30585
  1   321     -5.53177    0.25996



Forces in eV/Ang:
  0 O    -0.00064    0.00513    0.79185
  1 Mo    0.00417   -0.00714   -3.10261
  2 Mo   -0.00046    0.00253    2.36308
  3 O     2.47186    0.00215   -0.42157
  4 O    -2.46983   -0.00043   -0.42323
  5 O     0.00154    0.01168    2.38783
  6 O    -0.00005    0.00470   -3.05788
  7 Mo   -0.00260   -0.17781    0.01239
  8 Mo   -0.00753    0.04358   -0.44512
  9 O     2.60072    0.02208   -0.18916
 10 O    -2.59626    0.03295   -0.19518
 11 O     0.00038   -0.00234    2.28503
 12 O     0.00363    0.02404   -0.01584
 13 Mo    0.05106   -0.12743   -0.06604
 14 Mo   -0.01281    0.03839    0.03524
 15 O     0.03836    0.02140   -0.02632
 16 O    -0.03543    0.02794   -0.02110
 17 O     0.03475   -0.21027   -0.58027
 18 O     0.00835   -0.02759   -0.02401
 19 Mo   -0.03471    0.03633    0.16383
 20 Mo   -0.12979    0.22567    2.02725
 21 O     0.00862   -0.27354   -0.43456
 22 O     0.01125   -0.10431   -0.14249
 23 O     0.07699    0.02104   -0.15502
 24 O     0.00640    0.00242    0.79546
 25 Mo   -0.00466   -0.03153   -3.11926
 26 Mo    0.00000   -0.00207    2.35766
 27 O     2.47277    0.00109   -0.42594
 28 O    -2.47415   -0.00163   -0.42553
 29 O     0.00036    0.02914    2.36787
 30 O    -0.00047   -0.01798   -3.02160
 31 Mo    0.00445    0.23294    0.09461
 32 Mo    0.00993   -0.02741   -0.38994
 33 O     2.62774   -0.01810   -0.24258
 34 O    -2.63515   -0.00884   -0.24449
 35 O     0.00044    0.07280    2.22711
 36 O    -0.00102   -0.04303    0.08450
 37 Mo   -0.00826    0.14511    0.16538
 38 Mo   -0.00715    0.03228   -0.01280
 39 O     0.00854   -0.04359   -0.02586
 40 O    -0.01482   -0.05366   -0.02165
 41 O    -0.04460   -0.29208    0.83576
 42 O    -0.00894    0.01083    0.00583
 43 Mo    0.03907   -0.12994    0.01690
 44 Mo    0.01008    0.01026   -3.16475
 45 O     0.09574    0.41682    0.10140
 46 O    -0.18969    0.52255   -0.12786
 47 O     0.02490   -0.13432    0.14185
 48 O    -0.00517    0.00208    0.79312
 49 Mo   -0.00095   -0.00065   -3.11162
 50 Mo   -0.00079   -0.00083    2.34686
 51 O     2.46203    0.00127   -0.42713
 52 O    -2.46153   -0.00112   -0.42639
 53 O    -0.00139    0.02012    2.37283
 54 O    -0.00021    0.01479   -3.01827
 55 Mo    0.00486   -0.02507    0.29134
 56 Mo   -0.00545   -0.06334   -0.23495
 57 O     2.61105    0.02110   -0.25237
 58 O    -2.61778    0.02654   -0.25838
 59 O    -0.00451   -0.03439    2.42389
 60 O    -0.00962   -0.02642    0.07600
 61 Mo    0.03784    0.20640    0.01268
 62 Mo   -0.00754   -0.08048   -0.01372
 63 O    -0.01831    0.00204    0.00586
 64 O     0.01816    0.03533   -0.00604
 65 O    -0.00681   -0.03551    0.04972
 66 O     0.00886   -0.01862    0.01102
 67 Mo    0.01125    0.36331   -0.05074
 68 Mo    0.09677    0.25884    0.13172
 69 O    -0.05113   -0.34065    0.61475
 70 O     0.01667   -0.34442    0.55669
 71 O     0.00261   -0.06828   -0.15022
 72 N     0.02823   -0.11952   -0.16565
 73 N    -0.10738    0.07731    0.20612
 74 O    -0.03441   -0.08941    0.00114
 75 H     0.02789   -0.06624   -0.00543

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.509633    1.527654   24.508735    ( 0.0000,  0.0000,  0.0000)
  73 N      3.868585    1.501538   25.641891    ( 0.0000,  0.0000,  0.0000)
  74 O      3.049348    2.349492   26.617234    ( 0.0000,  0.0000,  0.0000)
  75 H      2.244033    2.606825   26.110609    ( 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  12:13:20  -3.50   +inf  -637.463863    3      1      
iter:   2  12:15:27  -3.33  -2.97  -637.947475    3      1      
iter:   3  12:17:34  -3.61  -2.28  -637.455725    3      1      
iter:   4  12:19:42  -4.20  -3.70  -637.456368    3      1      
iter:   5  12:21:49  -4.59  -3.72  -637.456069    3      1      
iter:   6  12:23:58  -4.82  -3.79  -637.456108    2      1      
iter:   7  12:26:07  -4.94  -4.11  -637.456289    2      1      
iter:   8  12:28:15  -4.95  -4.11  -637.454294    3      1      
iter:   9  12:30:24  -5.39  -3.65  -637.455847    3      1      
iter:  10  12:32:33  -5.67  -4.36  -637.455906    2      1      
iter:  11  12:34:40  -5.67  -4.18  -637.455907    3      1      
iter:  12  12:36:48  -5.76  -4.16  -637.455333    2      1      
iter:  13  12:38:55  -6.06  -4.39  -637.455772    2      1      
iter:  14  12:40:59  -6.38  -4.73  -637.455660    2      1      
iter:  15  12:43:03  -6.68  -4.97  -637.455694    2      1      
iter:  16  12:44:57  -6.96  -5.06  -637.455696    2      1      
iter:  17  12:46:50  -7.35  -5.10  -637.455629    2      1      
iter:  18  12:48:45  -7.59  -5.05  -637.455635    2      1      

Converged after 18 iterations.

Dipole moment: (-56.446748, -47.139849, -0.648812) |e|*Ang

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

Kinetic:       +214.553174
Potential:     -422.473799
External:        +0.000000
XC:            -441.863812
Entropy (-ST):   -1.303061
Local:          +12.980332
--------------------------
Free energy:   -638.107166
Extrapolated:  -637.455635

Fermi level: -5.48231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.39425    0.06512
  0   319     -5.37293    0.05575
  0   320     -5.35403    0.04824
  0   321     -5.25383    0.02053

  1   318     -5.60520    0.34383
  1   319     -5.58305    0.32556
  1   320     -5.56134    0.30573
  1   321     -5.51667    0.26003



Forces in eV/Ang:
  0 O    -0.00064    0.00514    0.79084
  1 Mo    0.00418   -0.00715   -3.10275
  2 Mo   -0.00047    0.00252    2.36281
  3 O     2.47228    0.00217   -0.42186
  4 O    -2.47024   -0.00041   -0.42353
  5 O     0.00154    0.01164    2.38772
  6 O    -0.00006    0.00469   -3.05810
  7 Mo   -0.00264   -0.17775    0.01309
  8 Mo   -0.00755    0.04363   -0.44443
  9 O     2.60116    0.02204   -0.18879
 10 O    -2.59667    0.03297   -0.19483
 11 O     0.00037   -0.00234    2.28533
 12 O     0.00363    0.02399   -0.01554
 13 Mo    0.05137   -0.12828   -0.06576
 14 Mo   -0.01281    0.03838    0.03562
 15 O     0.03849    0.02148   -0.02606
 16 O    -0.03556    0.02801   -0.02089
 17 O     0.03379   -0.20877   -0.57680
 18 O     0.00820   -0.02745   -0.02334
 19 Mo   -0.03518    0.03651    0.16301
 20 Mo   -0.12658    0.22124    2.05740
 21 O     0.00975   -0.27663   -0.43763
 22 O     0.01173   -0.10515   -0.14245
 23 O     0.07838    0.02205   -0.15333
 24 O     0.00642    0.00241    0.79446
 25 Mo   -0.00467   -0.03153   -3.11942
 26 Mo    0.00001   -0.00206    2.35735
 27 O     2.47318    0.00108   -0.42624
 28 O    -2.47457   -0.00165   -0.42583
 29 O     0.00038    0.02915    2.36783
 30 O    -0.00047   -0.01803   -3.02180
 31 Mo    0.00449    0.23286    0.09528
 32 Mo    0.00993   -0.02746   -0.38950
 33 O     2.62817   -0.01812   -0.24225
 34 O    -2.63562   -0.00879   -0.24415
 35 O     0.00043    0.07282    2.22757
 36 O    -0.00099   -0.04308    0.08487
 37 Mo   -0.00845    0.14584    0.16561
 38 Mo   -0.00718    0.03258   -0.01215
 39 O     0.00852   -0.04361   -0.02567
 40 O    -0.01495   -0.05381   -0.02129
 41 O    -0.04473   -0.29125    0.83547
 42 O    -0.00932    0.01133    0.00604
 43 Mo    0.04147   -0.13103    0.01629
 44 Mo    0.00901    0.00650   -3.16434
 45 O     0.09509    0.41780    0.10184
 46 O    -0.19270    0.52598   -0.13075
 47 O     0.02553   -0.13541    0.14573
 48 O    -0.00518    0.00208    0.79212
 49 Mo   -0.00095   -0.00064   -3.11176
 50 Mo   -0.00080   -0.00083    2.34655
 51 O     2.46245    0.00127   -0.42743
 52 O    -2.46194   -0.00112   -0.42668
 53 O    -0.00140    0.02012    2.37276
 54 O    -0.00021    0.01484   -3.01847
 55 Mo    0.00486   -0.02506    0.29199
 56 Mo   -0.00541   -0.06331   -0.23457
 57 O     2.61153    0.02110   -0.25201
 58 O    -2.61827    0.02654   -0.25802
 59 O    -0.00451   -0.03439    2.42438
 60 O    -0.00969   -0.02605    0.07641
 61 Mo    0.03798    0.20655    0.01331
 62 Mo   -0.00763   -0.08079   -0.01298
 63 O    -0.01839    0.00196    0.00608
 64 O     0.01831    0.03542   -0.00585
 65 O    -0.00690   -0.03596    0.05070
 66 O     0.00899   -0.01908    0.01119
 67 Mo    0.01116    0.36456   -0.05441
 68 Mo    0.09772    0.25993    0.12952
 69 O    -0.05141   -0.34043    0.61622
 70 O     0.01691   -0.34454    0.55858
 71 O     0.00305   -0.06832   -0.14796
 72 N     0.00274   -0.08290   -0.15384
 73 N    -0.06001    0.04368    0.17849
 74 O    -0.01176   -0.09650   -0.04311
 75 H     0.00764   -0.04974   -0.01046

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.503855    1.526250   24.509144    ( 0.0000,  0.0000,  0.0000)
  73 N      3.858010    1.505247   25.650411    ( 0.0000,  0.0000,  0.0000)
  74 O      3.069615    2.335088   26.607579    ( 0.0000,  0.0000,  0.0000)
  75 H      2.277492    2.624062   26.097069    ( 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  13:08:31  -2.22   +inf  -637.486339    3      1      
iter:   2  13:10:38  -2.79  -3.29  -637.477987    3      1      
iter:   3  13:12:46  -3.08  -3.18  -637.495314    3      1      
iter:   4  13:14:52  -3.26  -2.75  -637.537664    3      1      
iter:   5  13:16:58  -3.52  -2.69  -637.462665    3      1      
iter:   6  13:19:03  -3.79  -3.25  -637.455483    3      1      
iter:   7  13:21:08  -3.73  -3.37  -637.456537    3      1      
iter:   8  13:23:15  -4.00  -3.56  -637.452663    2      1      
iter:   9  13:25:22  -4.35  -3.46  -637.454209    2      1      
iter:  10  13:27:30  -4.35  -3.85  -637.454028    3      1      
iter:  11  13:29:40  -4.59  -3.91  -637.452865    3      1      
iter:  12  13:31:48  -4.88  -3.81  -637.453473    3      1      
iter:  13  13:33:56  -5.40  -4.32  -637.453204    2      1      
iter:  14  13:36:03  -5.73  -4.30  -637.454242    2      1      
iter:  15  13:38:10  -5.81  -3.99  -637.452825    2      1      
iter:  16  13:40:16  -5.90  -4.13  -637.453462    2      1      
iter:  17  13:42:24  -6.71  -4.49  -637.453218    2      1      
iter:  18  13:44:33  -6.42  -4.47  -637.453698    2      1      
iter:  19  13:46:41  -6.75  -4.41  -637.453524    2      1      
iter:  20  13:48:43  -6.72  -4.70  -637.453361    2      1      
iter:  21  13:50:36  -7.17  -4.82  -637.453358    2      1      
iter:  22  13:52:30  -7.35  -5.23  -637.453323    2      1      
iter:  23  13:54:24  -7.74  -5.20  -637.453378    2      1      

Converged after 23 iterations.

Dipole moment: (-56.453362, -47.141704, -0.576728) |e|*Ang

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

Kinetic:       +214.601663
Potential:     -422.351862
External:        +0.000000
XC:            -442.033061
Entropy (-ST):   -1.302815
Local:          +12.981289
--------------------------
Free energy:   -638.104785
Extrapolated:  -637.453378

Fermi level: -5.41310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.32528    0.06523
  0   319     -5.30331    0.05559
  0   320     -5.28475    0.04821
  0   321     -5.18485    0.02057

  1   318     -5.53617    0.34397
  1   319     -5.51381    0.32554
  1   320     -5.49236    0.30595
  1   321     -5.44733    0.25989



Forces in eV/Ang:
  0 O    -0.00062    0.00514    0.78820
  1 Mo    0.00422   -0.00699   -3.10017
  2 Mo   -0.00049    0.00251    2.36318
  3 O     2.47273    0.00220   -0.42194
  4 O    -2.47063   -0.00042   -0.42365
  5 O     0.00157    0.01165    2.38786
  6 O    -0.00005    0.00464   -3.05704
  7 Mo   -0.00283   -0.17766    0.01289
  8 Mo   -0.00758    0.04379   -0.44462
  9 O     2.60100    0.02192   -0.18878
 10 O    -2.59635    0.03310   -0.19490
 11 O     0.00037   -0.00229    2.28509
 12 O     0.00366    0.02447   -0.01549
 13 Mo    0.05247   -0.13118   -0.06732
 14 Mo   -0.01273    0.03846    0.03534
 15 O     0.03895    0.02165   -0.02637
 16 O    -0.03601    0.02820   -0.02144
 17 O     0.03400   -0.20644   -0.57159
 18 O     0.00786   -0.02777   -0.02285
 19 Mo   -0.03644    0.03632    0.15490
 20 Mo   -0.12554    0.20341    2.15376
 21 O     0.01340   -0.28371   -0.44632
 22 O     0.01102   -0.10785   -0.14729
 23 O     0.07972    0.02509   -0.14394
 24 O     0.00652    0.00241    0.79194
 25 Mo   -0.00475   -0.03166   -3.11683
 26 Mo    0.00003   -0.00201    2.35770
 27 O     2.47356    0.00108   -0.42634
 28 O    -2.47499   -0.00169   -0.42593
 29 O     0.00040    0.02916    2.36797
 30 O    -0.00050   -0.01802   -3.02072
 31 Mo    0.00468    0.23273    0.09506
 32 Mo    0.00997   -0.02744   -0.39030
 33 O     2.62792   -0.01823   -0.24236
 34 O    -2.63554   -0.00862   -0.24418
 35 O     0.00049    0.07294    2.22732
 36 O    -0.00094   -0.04361    0.08622
 37 Mo   -0.00910    0.14862    0.16385
 38 Mo   -0.00714    0.03324   -0.01315
 39 O     0.00863   -0.04368   -0.02635
 40 O    -0.01562   -0.05405   -0.02160
 41 O    -0.04650   -0.28671    0.82802
 42 O    -0.01055    0.01214    0.00793
 43 Mo    0.05125   -0.13385    0.00886
 44 Mo    0.00519   -0.00592   -3.16787
 45 O     0.09073    0.41821    0.10388
 46 O    -0.20523    0.54141   -0.15194
 47 O     0.02708   -0.14268    0.16125
 48 O    -0.00527    0.00206    0.78959
 49 Mo   -0.00094   -0.00058   -3.10918
 50 Mo   -0.00083   -0.00085    2.34695
 51 O     2.46281    0.00128   -0.42754
 52 O    -2.46232   -0.00114   -0.42679
 53 O    -0.00145    0.02004    2.37291
 54 O    -0.00019    0.01480   -3.01745
 55 Mo    0.00488   -0.02510    0.29171
 56 Mo   -0.00534   -0.06350   -0.23521
 57 O     2.61138    0.02112   -0.25202
 58 O    -2.61818    0.02651   -0.25803
 59 O    -0.00452   -0.03437    2.42395
 60 O    -0.01006   -0.02499    0.07710
 61 Mo    0.03891    0.20730    0.01175
 62 Mo   -0.00775   -0.08153   -0.01326
 63 O    -0.01797    0.00146    0.00612
 64 O     0.01795    0.03564   -0.00605
 65 O    -0.00713   -0.03715    0.04938
 66 O     0.00911   -0.01976    0.01212
 67 Mo    0.01058    0.37064   -0.07928
 68 Mo    0.10121    0.26470    0.12656
 69 O    -0.04770   -0.34033    0.61928
 70 O     0.01225   -0.34493    0.56266
 71 O     0.00366   -0.06447   -0.13788
 72 N    -0.00024    0.00324   -0.07837
 73 N     0.15168   -0.14215   -0.06354
 74 O    -0.15390   -0.00266    0.02157
 75 H    -0.05448   -0.01305    0.01373

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.503557    1.524673   24.506061    ( 0.0000,  0.0000,  0.0000)
  73 N      3.863054    1.501699   25.644160    ( 0.0000,  0.0000,  0.0000)
  74 O      3.055331    2.320820   26.611413    ( 0.0000,  0.0000,  0.0000)
  75 H      2.261518    2.604286   26.101327    ( 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  14:08:31  -2.70   +inf  -637.457693    3      1      
iter:   2  14:10:38  -3.41  -3.31  -637.538015    3      1      
iter:   3  14:12:44  -3.77  -2.70  -637.459370    3      1      
iter:   4  14:14:50  -4.02  -3.77  -637.458829    3      1      
iter:   5  14:16:56  -4.23  -3.61  -637.458199    3      1      
iter:   6  14:19:04  -4.41  -3.67  -637.458124    2      1      
iter:   7  14:21:11  -4.51  -3.97  -637.458244    3      1      
iter:   8  14:23:19  -4.77  -3.96  -637.457237    2      1      
iter:   9  14:25:26  -5.02  -4.23  -637.460781    2      1      
iter:  10  14:27:32  -5.22  -3.60  -637.457472    3      1      
iter:  11  14:29:39  -5.78  -4.40  -637.457461    2      1      
iter:  12  14:31:47  -5.92  -4.40  -637.457265    2      1      
iter:  13  14:33:56  -6.20  -4.44  -637.457538    2      1      
iter:  14  14:36:03  -6.21  -4.63  -637.457230    2      1      
iter:  15  14:38:11  -6.61  -4.59  -637.457439    2      1      
iter:  16  14:40:18  -6.90  -4.99  -637.457377    2      1      
iter:  17  14:42:25  -7.17  -4.99  -637.457373    2      1      
iter:  18  14:44:31  -7.29  -5.08  -637.457420    2      1      
iter:  19  14:46:36  -7.56  -5.12  -637.457458    2      1      

Converged after 19 iterations.

Dipole moment: (-56.451532, -47.140613, -0.596706) |e|*Ang

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

Kinetic:       +214.657708
Potential:     -422.439547
External:        +0.000000
XC:            -442.003179
Entropy (-ST):   -1.302643
Local:          +12.978882
--------------------------
Free energy:   -638.108780
Extrapolated:  -637.457458

Fermi level: -5.43236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.34446    0.06520
  0   319     -5.32094    0.05491
  0   320     -5.30397    0.04820
  0   321     -5.20367    0.02049

  1   318     -5.55503    0.34366
  1   319     -5.53298    0.32545
  1   320     -5.51151    0.30584
  1   321     -5.46666    0.25996



Forces in eV/Ang:
  0 O    -0.00062    0.00512    0.78906
  1 Mo    0.00421   -0.00715   -3.10091
  2 Mo   -0.00047    0.00253    2.36296
  3 O     2.47266    0.00216   -0.42189
  4 O    -2.47060   -0.00043   -0.42358
  5 O     0.00154    0.01164    2.38785
  6 O    -0.00005    0.00467   -3.05710
  7 Mo   -0.00275   -0.17770    0.01275
  8 Mo   -0.00746    0.04355   -0.44360
  9 O     2.60096    0.02197   -0.18889
 10 O    -2.59637    0.03298   -0.19497
 11 O     0.00039   -0.00230    2.28480
 12 O     0.00357    0.02430   -0.01698
 13 Mo    0.05220   -0.12884   -0.06669
 14 Mo   -0.01278    0.03850    0.03573
 15 O     0.03913    0.02209   -0.02656
 16 O    -0.03619    0.02840   -0.02168
 17 O     0.03656   -0.20906   -0.58884
 18 O     0.00817   -0.02807   -0.02313
 19 Mo   -0.03572    0.03591    0.15913
 20 Mo   -0.13327    0.20974    2.12562
 21 O     0.01467   -0.28370   -0.44185
 22 O     0.00723   -0.11120   -0.14981
 23 O     0.07769    0.02341   -0.14694
 24 O     0.00646    0.00240    0.79267
 25 Mo   -0.00470   -0.03142   -3.11753
 26 Mo    0.00003   -0.00201    2.35741
 27 O     2.47353    0.00109   -0.42628
 28 O    -2.47495   -0.00165   -0.42587
 29 O     0.00037    0.02915    2.36800
 30 O    -0.00049   -0.01809   -3.02071
 31 Mo    0.00460    0.23277    0.09498
 32 Mo    0.00994   -0.02746   -0.38943
 33 O     2.62788   -0.01814   -0.24241
 34 O    -2.63543   -0.00871   -0.24426
 35 O     0.00048    0.07292    2.22729
 36 O    -0.00094   -0.04361    0.08451
 37 Mo   -0.00861    0.14872    0.16344
 38 Mo   -0.00716    0.03355   -0.01250
 39 O     0.00895   -0.04413   -0.02649
 40 O    -0.01582   -0.05428   -0.02195
 41 O    -0.04591   -0.28921    0.83265
 42 O    -0.01015    0.01273    0.00629
 43 Mo    0.04850   -0.13278    0.01071
 44 Mo    0.00793   -0.00391   -3.17220
 45 O     0.09797    0.42064    0.10160
 46 O    -0.21003    0.53997   -0.14920
 47 O     0.02610   -0.14038    0.15615
 48 O    -0.00524    0.00210    0.79035
 49 Mo   -0.00094   -0.00070   -3.10979
 50 Mo   -0.00082   -0.00087    2.34667
 51 O     2.46274    0.00126   -0.42751
 52 O    -2.46224   -0.00113   -0.42676
 53 O    -0.00143    0.02013    2.37296
 54 O    -0.00019    0.01488   -3.01741
 55 Mo    0.00487   -0.02507    0.29167
 56 Mo   -0.00539   -0.06335   -0.23453
 57 O     2.61132    0.02115   -0.25209
 58 O    -2.61808    0.02653   -0.25811
 59 O    -0.00451   -0.03444    2.42411
 60 O    -0.00986   -0.02553    0.07572
 61 Mo    0.03842    0.20655    0.01303
 62 Mo   -0.00770   -0.08167   -0.01342
 63 O    -0.01801    0.00165    0.00569
 64 O     0.01791    0.03542   -0.00632
 65 O    -0.00713   -0.03757    0.05041
 66 O     0.00892   -0.02012    0.01153
 67 Mo    0.01057    0.36790   -0.07333
 68 Mo    0.10002    0.26662    0.12656
 69 O    -0.04884   -0.33961    0.61824
 70 O     0.01380   -0.34390    0.56109
 71 O     0.00292   -0.06459   -0.14001
 72 N     0.03840   -0.03007   -0.08289
 73 N     0.03506   -0.07212    0.04905
 74 O    -0.05447    0.02490   -0.01504
 75 H    -0.05573   -0.02978   -0.00351

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.503507    1.522796   24.503937    ( 0.0000,  0.0000,  0.0000)
  73 N      3.863824    1.498213   25.641927    ( 0.0000,  0.0000,  0.0000)
  74 O      3.047629    2.310216   26.612961    ( 0.0000,  0.0000,  0.0000)
  75 H      2.251699    2.589319   26.104733    ( 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  15:00:00  -3.12   +inf  -637.458835    3      1      
iter:   2  15:02:07  -3.71  -3.22  -637.613982    3      1      
iter:   3  15:04:13  -4.05  -2.55  -637.459822    3      1      
iter:   4  15:06:19  -4.55  -3.80  -637.459550    3      1      
iter:   5  15:08:26  -4.75  -4.05  -637.458932    2      1      
iter:   6  15:10:32  -4.79  -4.04  -637.459096    2      1      
iter:   7  15:12:38  -5.14  -4.23  -637.458938    2      1      
iter:   8  15:14:44  -5.22  -4.49  -637.458901    2      1      
iter:   9  15:16:50  -5.54  -4.55  -637.459616    2      1      
iter:  10  15:18:56  -5.74  -4.18  -637.458802    2      1      
iter:  11  15:21:02  -6.10  -4.51  -637.458843    2      1      
iter:  12  15:23:08  -6.32  -4.62  -637.458883    2      1      
iter:  13  15:25:14  -6.71  -4.55  -637.458938    2      1      
iter:  14  15:27:22  -6.93  -4.90  -637.458887    2      1      
iter:  15  15:29:29  -7.00  -4.91  -637.459308    2      1      
iter:  16  15:31:38  -7.29  -4.46  -637.458993    2      1      
iter:  17  15:33:45  -7.59  -5.06  -637.458969    2      1      

Converged after 17 iterations.

Dipole moment: (-56.451687, -47.141550, -0.601470) |e|*Ang

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

Kinetic:       +214.665090
Potential:     -422.456470
External:        +0.000000
XC:            -441.994956
Entropy (-ST):   -1.302613
Local:          +12.978673
--------------------------
Free energy:   -638.110276
Extrapolated:  -637.458969

Fermi level: -5.43678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.34888    0.06520
  0   319     -5.32434    0.05449
  0   320     -5.30853    0.04825
  0   321     -5.20786    0.02045

  1   318     -5.55916    0.34344
  1   319     -5.53744    0.32549
  1   320     -5.51583    0.30575
  1   321     -5.47114    0.26002



Forces in eV/Ang:
  0 O    -0.00061    0.00511    0.78921
  1 Mo    0.00421   -0.00722   -3.10082
  2 Mo   -0.00046    0.00254    2.36333
  3 O     2.47278    0.00219   -0.42177
  4 O    -2.47073   -0.00040   -0.42345
  5 O     0.00153    0.01164    2.38800
  6 O    -0.00005    0.00470   -3.05689
  7 Mo   -0.00272   -0.17768    0.01307
  8 Mo   -0.00742    0.04344   -0.44279
  9 O     2.60110    0.02200   -0.18880
 10 O    -2.59653    0.03294   -0.19485
 11 O     0.00040   -0.00232    2.28494
 12 O     0.00355    0.02412   -0.01727
 13 Mo    0.05214   -0.12768   -0.06574
 14 Mo   -0.01282    0.03850    0.03626
 15 O     0.03929    0.02227   -0.02668
 16 O    -0.03636    0.02854   -0.02176
 17 O     0.03729   -0.20980   -0.59909
 18 O     0.00820   -0.02817   -0.02257
 19 Mo   -0.03508    0.03502    0.15834
 20 Mo   -0.13639    0.21140    2.11686
 21 O     0.01720   -0.28610   -0.44428
 22 O     0.00418   -0.11414   -0.15271
 23 O     0.07879    0.02337   -0.14772
 24 O     0.00644    0.00237    0.79275
 25 Mo   -0.00469   -0.03132   -3.11741
 26 Mo    0.00002   -0.00203    2.35776
 27 O     2.47365    0.00107   -0.42616
 28 O    -2.47507   -0.00166   -0.42575
 29 O     0.00036    0.02912    2.36820
 30 O    -0.00049   -0.01817   -3.02042
 31 Mo    0.00457    0.23276    0.09531
 32 Mo    0.00993   -0.02753   -0.38884
 33 O     2.62797   -0.01810   -0.24230
 34 O    -2.63551   -0.00873   -0.24416
 35 O     0.00048    0.07291    2.22754
 36 O    -0.00091   -0.04353    0.08399
 37 Mo   -0.00856    0.14867    0.16383
 38 Mo   -0.00719    0.03376   -0.01171
 39 O     0.00909   -0.04439   -0.02657
 40 O    -0.01590   -0.05446   -0.02207
 41 O    -0.04560   -0.29032    0.83564
 42 O    -0.01004    0.01298    0.00603
 43 Mo    0.04751   -0.13160    0.00989
 44 Mo    0.00871   -0.00374   -3.17282
 45 O     0.10243    0.42333    0.09923
 46 O    -0.21261    0.54048   -0.14851
 47 O     0.02589   -0.13933    0.15470
 48 O    -0.00523    0.00214    0.79043
 49 Mo   -0.00093   -0.00075   -3.10962
 50 Mo   -0.00081   -0.00087    2.34701
 51 O     2.46287    0.00125   -0.42739
 52 O    -2.46237   -0.00114   -0.42665
 53 O    -0.00143    0.02018    2.37318
 54 O    -0.00020    0.01496   -3.01710
 55 Mo    0.00487   -0.02508    0.29198
 56 Mo   -0.00543   -0.06322   -0.23403
 57 O     2.61144    0.02115   -0.25198
 58 O    -2.61818    0.02652   -0.25800
 59 O    -0.00450   -0.03446    2.42446
 60 O    -0.00983   -0.02574    0.07554
 61 Mo    0.03825    0.20622    0.01418
 62 Mo   -0.00769   -0.08174   -0.01299
 63 O    -0.01806    0.00176    0.00553
 64 O     0.01792    0.03537   -0.00636
 65 O    -0.00715   -0.03811    0.05145
 66 O     0.00885   -0.02030    0.01167
 67 Mo    0.01082    0.36665   -0.07218
 68 Mo    0.09962    0.26741    0.12445
 69 O    -0.04914   -0.33948    0.61749
 70 O     0.01423   -0.34355    0.56034
 71 O     0.00308   -0.06513   -0.14128
 72 N     0.05825   -0.02693   -0.03596
 73 N     0.00767   -0.03976    0.04286
 74 O    -0.01752   -0.01894    0.03024
 75 H    -0.06841   -0.03671   -0.01973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.502701    1.519878   24.499366    ( 0.0000,  0.0000,  0.0000)
  73 N      3.865626    1.490922   25.636991    ( 0.0000,  0.0000,  0.0000)
  74 O      3.030744    2.279990   26.616239    ( 0.0000,  0.0000,  0.0000)
  75 H      2.232780    2.554294   26.108646    ( 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  15:51:44  -2.39   +inf  -637.463888    3      1      
iter:   2  15:53:51  -3.22  -3.25  -637.539394    3      1      
iter:   3  15:55:57  -3.65  -2.70  -637.463405    3      1      
iter:   4  15:58:03  -3.99  -3.21  -637.463890    3      1      
iter:   5  16:00:10  -4.07  -3.72  -637.463984    3      1      
iter:   6  16:02:18  -4.04  -3.80  -637.462117    3      1      
iter:   7  16:04:27  -4.20  -3.89  -637.463710    3      1      
iter:   8  16:06:34  -4.44  -3.81  -637.461989    3      1      
iter:   9  16:08:41  -4.74  -4.22  -637.462179    2      1      
iter:  10  16:10:48  -5.00  -4.35  -637.462100    2      1      
iter:  11  16:12:56  -5.33  -4.40  -637.462298    2      1      
iter:  12  16:15:04  -5.65  -4.44  -637.462352    2      1      
iter:  13  16:17:09  -5.83  -4.23  -637.462469    2      1      
iter:  14  16:19:15  -6.09  -4.56  -637.461652    2      1      
iter:  15  16:21:21  -6.23  -4.13  -637.462479    2      1      
iter:  16  16:23:28  -6.66  -4.61  -637.462432    2      1      
iter:  17  16:25:34  -6.81  -4.75  -637.462266    2      1      
iter:  18  16:27:40  -6.95  -5.12  -637.462309    2      1      
iter:  19  16:29:45  -7.15  -5.20  -637.462316    2      1      
iter:  20  16:31:50  -7.29  -5.06  -637.462226    2      1      
iter:  21  16:33:56  -7.49  -5.06  -637.462333    2      1      

Converged after 21 iterations.

Dipole moment: (-56.452257, -47.143739, -0.605914) |e|*Ang

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

Kinetic:       +214.691513
Potential:     -422.490345
External:        +0.000000
XC:            -441.992880
Entropy (-ST):   -1.302341
Local:          +12.980550
--------------------------
Free energy:   -638.113503
Extrapolated:  -637.462333

Fermi level: -5.44124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.35330    0.06518
  0   319     -5.32622    0.05344
  0   320     -5.31285    0.04820
  0   321     -5.21174    0.02034

  1   318     -5.56313    0.34306
  1   319     -5.54187    0.32546
  1   320     -5.52023    0.30569
  1   321     -5.47559    0.26002



Forces in eV/Ang:
  0 O    -0.00061    0.00508    0.78954
  1 Mo    0.00420   -0.00743   -3.10181
  2 Mo   -0.00045    0.00255    2.36263
  3 O     2.47243    0.00213   -0.42194
  4 O    -2.47042   -0.00044   -0.42361
  5 O     0.00151    0.01161    2.38745
  6 O    -0.00005    0.00473   -3.05769
  7 Mo   -0.00267   -0.17770    0.01268
  8 Mo   -0.00733    0.04321   -0.44136
  9 O     2.60129    0.02202   -0.18908
 10 O    -2.59675    0.03279   -0.19508
 11 O     0.00041   -0.00233    2.28455
 12 O     0.00346    0.02390   -0.01929
 13 Mo    0.05220   -0.12586   -0.06533
 14 Mo   -0.01287    0.03851    0.03681
 15 O     0.03994    0.02285   -0.02681
 16 O    -0.03703    0.02886   -0.02200
 17 O     0.03924   -0.21272   -0.62185
 18 O     0.00832   -0.02863   -0.02213
 19 Mo   -0.03387    0.03369    0.15922
 20 Mo   -0.14291    0.22009    2.11089
 21 O     0.02207   -0.29050   -0.44622
 22 O    -0.00240   -0.12049   -0.15897
 23 O     0.07976    0.02400   -0.14702
 24 O     0.00638    0.00236    0.79294
 25 Mo   -0.00465   -0.03103   -3.11833
 26 Mo    0.00001   -0.00199    2.35696
 27 O     2.47335    0.00109   -0.42631
 28 O    -2.47476   -0.00161   -0.42591
 29 O     0.00034    0.02911    2.36775
 30 O    -0.00048   -0.01824   -3.02114
 31 Mo    0.00450    0.23277    0.09499
 32 Mo    0.00992   -0.02756   -0.38784
 33 O     2.62816   -0.01794   -0.24254
 34 O    -2.63563   -0.00876   -0.24443
 35 O     0.00046    0.07294    2.22759
 36 O    -0.00081   -0.04374    0.08203
 37 Mo   -0.00795    0.14988    0.16292
 38 Mo   -0.00724    0.03463   -0.01105
 39 O     0.00976   -0.04501   -0.02675
 40 O    -0.01656   -0.05480   -0.02247
 41 O    -0.04495   -0.29189    0.84020
 42 O    -0.00990    0.01419    0.00447
 43 Mo    0.04661   -0.13001    0.01082
 44 Mo    0.01064   -0.00727   -3.17500
 45 O     0.11224    0.42942    0.09525
 46 O    -0.22141    0.54292   -0.14860
 47 O     0.02498   -0.13838    0.15365
 48 O    -0.00520    0.00218    0.79065
 49 Mo   -0.00093   -0.00087   -3.11043
 50 Mo   -0.00080   -0.00090    2.34622
 51 O     2.46248    0.00125   -0.42759
 52 O    -2.46199   -0.00113   -0.42685
 53 O    -0.00141    0.02028    2.37272
 54 O    -0.00019    0.01504   -3.01780
 55 Mo    0.00485   -0.02507    0.29174
 56 Mo   -0.00547   -0.06307   -0.23322
 57 O     2.61161    0.02117   -0.25220
 58 O    -2.61832    0.02652   -0.25824
 59 O    -0.00450   -0.03455    2.42470
 60 O    -0.00972   -0.02603    0.07396
 61 Mo    0.03777    0.20527    0.01572
 62 Mo   -0.00768   -0.08233   -0.01318
 63 O    -0.01783    0.00186    0.00531
 64 O     0.01764    0.03509   -0.00643
 65 O    -0.00729   -0.03917    0.05349
 66 O     0.00864   -0.02109    0.01141
 67 Mo    0.01108    0.36446   -0.06994
 68 Mo    0.09877    0.26983    0.12140
 69 O    -0.04989   -0.33916    0.61708
 70 O     0.01546   -0.34285    0.55963
 71 O     0.00296   -0.06531   -0.14173
 72 N     0.08823   -0.02893    0.03027
 73 N    -0.05348    0.03388    0.05015
 74 O     0.01883   -0.06542    0.02505
 75 H    -0.06157   -0.03703   -0.03021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.501458    1.518122   24.497231    ( 0.0000,  0.0000,  0.0000)
  73 N      3.865474    1.485625   25.635357    ( 0.0000,  0.0000,  0.0000)
  74 O      3.026327    2.260214   26.616862    ( 0.0000,  0.0000,  0.0000)
  75 H      2.231895    2.540807   26.106402    ( 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  16:53:45  -2.95   +inf  -637.463654    3      1      
iter:   2  16:55:52  -3.48  -3.16  -637.671990    3      1      
iter:   3  16:57:59  -3.84  -2.48  -637.463247    3      1      
iter:   4  17:00:06  -4.20  -3.87  -637.463373    3      1      
iter:   5  17:02:13  -4.37  -3.97  -637.464067    3      1      
iter:   6  17:04:20  -4.62  -3.70  -637.463513    3      1      
iter:   7  17:06:26  -4.95  -4.03  -637.463935    2      1      
iter:   8  17:08:33  -5.02  -4.07  -637.461683    3      1      
iter:   9  17:10:40  -5.29  -3.54  -637.463156    2      1      
iter:  10  17:12:47  -5.57  -4.37  -637.463452    2      1      
iter:  11  17:14:53  -5.69  -4.34  -637.463182    3      1      
iter:  12  17:17:01  -5.84  -4.15  -637.462982    2      1      
iter:  13  17:19:09  -6.21  -4.36  -637.463491    2      1      
iter:  14  17:21:17  -6.53  -4.56  -637.463270    2      1      
iter:  15  17:23:25  -6.46  -4.89  -637.463285    2      1      
iter:  16  17:25:34  -6.81  -5.08  -637.463258    2      1      
iter:  17  17:27:40  -7.24  -5.04  -637.463146    2      1      
iter:  18  17:29:47  -7.44  -4.78  -637.463258    2      1      

Converged after 18 iterations.

Dipole moment: (-56.452140, -47.145158, -0.599130) |e|*Ang

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

Kinetic:       +214.742335
Potential:     -422.515465
External:        +0.000000
XC:            -442.019633
Entropy (-ST):   -1.302388
Local:          +12.980699
--------------------------
Free energy:   -638.114452
Extrapolated:  -637.463258

Fermi level: -5.43444

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.34656    0.06520
  0   319     -5.31822    0.05294
  0   320     -5.30624    0.04827
  0   321     -5.20473    0.02030

  1   318     -5.55602    0.34280
  1   319     -5.53518    0.32556
  1   320     -5.51330    0.30556
  1   321     -5.46889    0.26012



Forces in eV/Ang:
  0 O    -0.00060    0.00507    0.78930
  1 Mo    0.00420   -0.00748   -3.10118
  2 Mo   -0.00044    0.00256    2.36318
  3 O     2.47300    0.00211   -0.42185
  4 O    -2.47100   -0.00044   -0.42351
  5 O     0.00149    0.01159    2.38738
  6 O    -0.00005    0.00475   -3.05766
  7 Mo   -0.00267   -0.17768    0.01276
  8 Mo   -0.00729    0.04313   -0.44056
  9 O     2.60140    0.02201   -0.18913
 10 O    -2.59687    0.03274   -0.19513
 11 O     0.00042   -0.00233    2.28446
 12 O     0.00336    0.02386   -0.01998
 13 Mo    0.05250   -0.12504   -0.06492
 14 Mo   -0.01292    0.03861    0.03707
 15 O     0.04022    0.02310   -0.02700
 16 O    -0.03733    0.02895   -0.02225
 17 O     0.04067   -0.21476   -0.63274
 18 O     0.00837   -0.02865   -0.02200
 19 Mo   -0.03304    0.03282    0.15991
 20 Mo   -0.14809    0.22263    2.11852
 21 O     0.02361   -0.29383   -0.44698
 22 O    -0.00437   -0.12360   -0.16064
 23 O     0.08115    0.02420   -0.14635
 24 O     0.00636    0.00236    0.79266
 25 Mo   -0.00463   -0.03093   -3.11766
 26 Mo    0.00001   -0.00197    2.35746
 27 O     2.47392    0.00110   -0.42621
 28 O    -2.47534   -0.00159   -0.42581
 29 O     0.00035    0.02913    2.36774
 30 O    -0.00047   -0.01831   -3.02104
 31 Mo    0.00449    0.23274    0.09509
 32 Mo    0.00989   -0.02758   -0.38738
 33 O     2.62825   -0.01789   -0.24259
 34 O    -2.63571   -0.00876   -0.24448
 35 O     0.00046    0.07294    2.22763
 36 O    -0.00076   -0.04380    0.08144
 37 Mo   -0.00754    0.15050    0.16275
 38 Mo   -0.00730    0.03509   -0.01038
 39 O     0.00992   -0.04528   -0.02698
 40 O    -0.01684   -0.05496   -0.02262
 41 O    -0.04488   -0.29213    0.84176
 42 O    -0.01008    0.01487    0.00420
 43 Mo    0.04756   -0.12949    0.01079
 44 Mo    0.01117   -0.00972   -3.17623
 45 O     0.11574    0.43252    0.09342
 46 O    -0.22688    0.54601   -0.15106
 47 O     0.02527   -0.13836    0.15543
 48 O    -0.00519    0.00220    0.79039
 49 Mo   -0.00095   -0.00093   -3.10972
 50 Mo   -0.00080   -0.00093    2.34672
 51 O     2.46302    0.00123   -0.42751
 52 O    -2.46252   -0.00113   -0.42678
 53 O    -0.00141    0.02031    2.37268
 54 O    -0.00019    0.01510   -3.01771
 55 Mo    0.00486   -0.02507    0.29181
 56 Mo   -0.00548   -0.06303   -0.23274
 57 O     2.61170    0.02119   -0.25224
 58 O    -2.61842    0.02650   -0.25829
 59 O    -0.00448   -0.03456    2.42481
 60 O    -0.00966   -0.02621    0.07333
 61 Mo    0.03766    0.20508    0.01657
 62 Mo   -0.00770   -0.08277   -0.01285
 63 O    -0.01787    0.00192    0.00510
 64 O     0.01763    0.03502   -0.00654
 65 O    -0.00744   -0.03987    0.05441
 66 O     0.00860   -0.02169    0.01128
 67 Mo    0.01123    0.36404   -0.07115
 68 Mo    0.09886    0.27202    0.11993
 69 O    -0.05005   -0.33878    0.61764
 70 O     0.01560   -0.34230    0.56058
 71 O     0.00332   -0.06510   -0.14031
 72 N     0.09064   -0.02760    0.04736
 73 N    -0.04730    0.00727    0.02780
 74 O     0.01602   -0.02237    0.01575
 75 H    -0.05916   -0.04868   -0.01654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    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      3.502245    1.517077   24.495197    ( 0.0000,  0.0000,  0.0000)
  73 N      3.865363    1.478944   25.633920    ( 0.0000,  0.0000,  0.0000)
  74 O      3.023259    2.243647   26.617532    ( 0.0000,  0.0000,  0.0000)
  75 H      2.231755    2.530078   26.104275    ( 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  17:37:54  -3.10   +inf  -637.468651    2      1      
iter:   2  17:40:02  -3.82  -3.45  -637.489511    3      1      
iter:   3  17:42:09  -4.17  -2.78  -637.464456    3      1      
iter:   4  17:44:16  -4.55  -4.03  -637.464603    3      1      
iter:   5  17:46:22  -4.67  -4.00  -637.464103    2      1      
iter:   6  17:48:28  -4.83  -4.07  -637.464294    3      1      
iter:   7  17:50:35  -5.05  -4.44  -637.464219    2      1      
iter:   8  17:52:42  -5.20  -4.53  -637.464141    2      1      
iter:   9  17:54:50  -5.55  -4.59  -637.464312    2      1      
iter:  10  17:56:56  -5.79  -4.57  -637.463597    2      1      
iter:  11  17:59:02  -6.00  -4.19  -637.464180    2      1      
iter:  12  18:01:06  -6.28  -4.77  -637.464298    2      1      
iter:  13  18:03:11  -6.61  -4.64  -637.464190    2      1      
iter:  14  18:05:18  -6.84  -4.93  -637.464121    2      1      
iter:  15  18:07:24  -7.07  -5.05  -637.464221    2      1      
iter:  16  18:09:30  -7.28  -5.07  -637.464153    2      1      
iter:  17  18:11:33  -7.63  -5.36  -637.464202    2      1      

Converged after 17 iterations.

Dipole moment: (-56.451810, -47.147655, -0.594426) |e|*Ang

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

Kinetic:       +214.798506
Potential:     -422.557034
External:        +0.000000
XC:            -442.035991
Entropy (-ST):   -1.302181
Local:          +12.981408
--------------------------
Free energy:   -638.115293
Extrapolated:  -637.464202

Fermi level: -5.43012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.34222    0.06520
  0   319     -5.31342    0.05276
  0   320     -5.30175    0.04821
  0   321     -5.20034    0.02029

  1   318     -5.55167    0.34279
  1   319     -5.53072    0.32544
  1   320     -5.50907    0.30566
  1   321     -5.46448    0.26003


