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

User:   hao@node036.cluster
Date:   Thu Feb 10 16:13:41 2022
Arch:   x86_64
Pid:    97638
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  120

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Mo as LCAO basis

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

  Using partial waves for N as LCAO basis

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

  Using partial waves for H as LCAO basis

Reference energy: -2746485.630492

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 83.60 MiB
  Calculator: 573.21 MiB
    Density: 13.80 MiB
      Arrays: 2.95 MiB
      Localized functions: 9.71 MiB
      Mixer: 1.14 MiB
    Hamiltonian: 2.56 MiB
      Arrays: 1.93 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.63 MiB
    Wavefunctions: 556.85 MiB
      Arrays psit_nG: 441.61 MiB
      Eigensolver: 112.56 MiB
      Projections: 1.36 MiB
      Projectors: 1.32 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                   
                                   
                                   
                                   
                                   
                                   
            O    H                 
                 N O               
          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      3.526852    1.257737   24.691850    ( 0.0000,  0.0000,  0.0000)
  73 N      3.631134    1.171236   25.791339    ( 0.0000,  0.0000,  0.0000)
  74 O      3.570736    3.785371   25.074350    ( 0.0000,  0.0000,  0.0000)
  75 H      2.834042    3.600175   25.710499    ( 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  16:16:49  +0.95   +inf  -774.453284    3      1      
iter:   2  16:19:13  +0.14  -0.93  -731.937460    36     1      
iter:   3  16:21:35  +0.49  -0.99  -646.959255    35     1      
iter:   4  16:23:57  +0.22  -1.26  -767.766794    35     1      
iter:   5  16:26:20  -0.53  -1.02  -653.284967    36     1      
iter:   6  16:28:42  -0.65  -1.33  -642.006728    4      1      
iter:   7  16:31:03  -1.24  -1.42  -641.058272    34     1      
iter:   8  16:33:25  -1.48  -1.43  -640.028173    4      1      
iter:   9  16:35:48  -1.33  -1.47  -640.526356    36     1      
iter:  10  16:38:11  -1.25  -1.55  -641.495096    3      1      
iter:  11  16:40:22  -1.54  -1.69  -639.833247    36     1      
iter:  12  16:42:44  -1.75  -1.88  -641.346883    3      1      
iter:  13  16:45:05  -2.15  -1.83  -639.682221    4      1      
iter:  14  16:47:28  -2.06  -2.13  -639.849502    4      1      
iter:  15  16:49:50  -2.43  -2.25  -639.615006    3      1      
iter:  16  16:52:13  -2.57  -2.42  -639.533525    3      1      
iter:  17  16:54:35  -2.62  -2.52  -639.607730    3      1      
iter:  18  16:56:58  -3.19  -2.43  -639.519844    3      1      
iter:  19  16:59:21  -3.39  -2.64  -639.522331    3      1      
iter:  20  17:01:41  -3.41  -2.64  -639.524008    3      1      
iter:  21  17:03:55  -3.45  -2.76  -639.518797    3      1      
iter:  22  17:06:18  -3.53  -2.97  -639.527152    3      1      
iter:  23  17:08:41  -3.94  -3.00  -639.514574    3      1      
iter:  24  17:11:04  -4.40  -3.33  -639.517905    2      1      
iter:  25  17:13:27  -4.74  -3.28  -639.513258    2      1      
iter:  26  17:15:49  -5.39  -3.44  -639.513630    3      1      
iter:  27  17:18:12  -5.40  -3.46  -639.513441    2      1      
iter:  28  17:20:33  -5.09  -3.50  -639.512826    3      1      
iter:  29  17:22:56  -5.58  -3.59  -639.513184    2      1      
iter:  30  17:25:19  -5.57  -3.70  -639.513181    2      1      
iter:  31  17:27:30  -5.56  -3.87  -639.516075    2      1      
iter:  32  17:29:53  -5.71  -3.69  -639.512992    2      1      
iter:  33  17:32:16  -6.20  -3.99  -639.513745    2      1      
iter:  34  17:34:38  -6.47  -4.23  -639.513907    2      1      
iter:  35  17:37:00  -6.74  -4.44  -639.513644    2      1      
iter:  36  17:39:23  -6.77  -4.51  -639.513772    2      1      
iter:  37  17:41:46  -7.06  -4.73  -639.513729    2      1      
iter:  38  17:44:09  -7.34  -4.73  -639.513843    2      1      
iter:  39  17:46:24  -7.87  -4.79  -639.513855    2      1      

Converged after 39 iterations.

Dipole moment: (-56.410785, -48.139614, -0.442038) |e|*Ang

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

Kinetic:       +209.215730
Potential:     -421.108970
External:        +0.000000
XC:            -439.978007
Entropy (-ST):   -1.302033
Local:          +13.008409
--------------------------
Free energy:   -640.164871
Extrapolated:  -639.513855

Fermi level: -5.28547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19547    0.06423
  0   319     -5.18530    0.05969
  0   320     -5.15562    0.04765
  0   321     -5.06312    0.02170

  1   318     -5.41484    0.34879
  1   319     -5.38526    0.32473
  1   320     -5.34698    0.28849
  1   321     -5.33091    0.27186



Forces in eV/Ang:
  0 O    -0.00079    0.00289    0.78013
  1 Mo    0.00065   -0.01106   -3.09029
  2 Mo   -0.00004    0.00235    2.36508
  3 O     2.47073    0.00067   -0.42414
  4 O    -2.47094    0.00074   -0.42387
  5 O     0.00042    0.00966    2.38710
  6 O    -0.00033    0.00509   -3.04917
  7 Mo    0.00148   -0.17742    0.00812
  8 Mo   -0.00523    0.04131   -0.46569
  9 O     2.59815    0.03149   -0.19296
 10 O    -2.59863    0.03072   -0.19539
 11 O     0.00066   -0.00037    2.29472
 12 O    -0.00163    0.00104    0.01251
 13 Mo    0.01322   -0.03397   -0.02039
 14 Mo   -0.01258    0.02746    0.01012
 15 O     0.01549    0.00183   -0.01599
 16 O    -0.00301    0.00336   -0.00816
 17 O    -0.00174   -0.05852   -0.06698
 18 O     0.00807   -0.02020   -0.01804
 19 Mo   -0.01104   -0.01716    0.09589
 20 Mo    0.00686   -0.16953   -0.17510
 21 O     0.00694   -0.00486   -0.09278
 22 O     0.00803    0.01645   -0.06529
 23 O     0.02791    0.00415   -0.12077
 24 O     0.00020    0.00198    0.78004
 25 Mo    0.00039   -0.01792   -3.10435
 26 Mo   -0.00001   -0.00313    2.36377
 27 O     2.47400   -0.00021   -0.42717
 28 O    -2.47369   -0.00064   -0.42735
 29 O    -0.00008    0.02800    2.36930
 30 O    -0.00023   -0.01275   -3.02128
 31 Mo    0.00085    0.23158    0.08840
 32 Mo    0.00065   -0.02264   -0.37664
 33 O     2.62743   -0.01777   -0.24223
 34 O    -2.62881   -0.01950   -0.24623
 35 O    -0.00242    0.07297    2.22447
 36 O     0.00351   -0.00478    0.03000
 37 Mo    0.00804    0.12204    0.12623
 38 Mo   -0.00945   -0.00741   -0.01343
 39 O    -0.01102   -0.02360   -0.00383
 40 O     0.00850   -0.02677   -0.00192
 41 O    -0.01950   -0.22514    0.49173
 42 O    -0.00050   -0.01885   -0.00963
 43 Mo    0.04000   -0.01599    0.12211
 44 Mo    0.02175   -0.33262    1.14193
 45 O    -0.21457    0.09346    0.03672
 46 O     0.10387    0.07637    0.09832
 47 O     0.02686    0.06625   -0.14735
 48 O     0.00046    0.00459    0.77968
 49 Mo   -0.00151   -0.01094   -3.10044
 50 Mo   -0.00012    0.00099    2.35209
 51 O     2.46444   -0.00027   -0.42707
 52 O    -2.46402    0.00007   -0.42677
 53 O     0.00038    0.02521    2.37536
 54 O    -0.00052    0.01072   -3.01695
 55 Mo    0.00428   -0.02615    0.28441
 56 Mo   -0.00102   -0.06840   -0.22097
 57 O     2.61532    0.02639   -0.25608
 58 O    -2.62052    0.02655   -0.26147
 59 O    -0.00298   -0.03613    2.41924
 60 O     0.00231   -0.02095    0.06728
 61 Mo   -0.02167    0.13653   -0.07072
 62 Mo   -0.00966   -0.03076    0.00445
 63 O    -0.01605    0.01322    0.00555
 64 O     0.02250    0.01249    0.00143
 65 O     0.00080   -0.03204    0.02570
 66 O    -0.00125    0.00388   -0.02439
 67 Mo    0.02871    0.04668    0.33515
 68 Mo   -0.02729    0.01516    0.24007
 69 O    -0.15078   -0.28806    0.29968
 70 O     0.10322   -0.21713    0.17096
 71 O    -0.00228   -0.04581   -0.16978
 72 N     0.08697   -0.08100    0.32010
 73 N     0.01036   -0.41978    0.12003
 74 O    -0.25681    0.88600   -1.77990
 75 H     0.26047    0.41358   -0.92251

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O    H                 
                 N O               
          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      3.528180    1.258063   24.692607    ( 0.0000,  0.0000,  0.0000)
  73 N      3.631732    1.172332   25.789967    ( 0.0000,  0.0000,  0.0000)
  74 O      3.569980    3.785178   25.074931    ( 0.0000,  0.0000,  0.0000)
  75 H      2.834222    3.599961   25.710067    ( 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  17:59:56  -4.19   +inf  -639.535074    3      1      
iter:   2  18:02:18  -3.10  -2.82  -640.457189    3      1      
iter:   3  18:04:42  -3.44  -2.14  -639.512597    3      1      
iter:   4  18:06:54  -4.11  -3.22  -639.514404    3      1      
iter:   5  18:09:17  -4.80  -3.55  -639.513766    3      1      
iter:   6  18:11:39  -5.05  -4.03  -639.513132    3      1      
iter:   7  18:14:02  -5.18  -4.15  -639.513113    3      1      
iter:   8  18:16:25  -5.24  -4.18  -639.512576    2      1      
iter:   9  18:18:47  -5.70  -4.60  -639.512821    2      1      
iter:  10  18:21:11  -6.00  -4.43  -639.512528    2      1      
iter:  11  18:23:33  -6.42  -4.70  -639.512604    2      1      
iter:  12  18:25:56  -6.69  -4.64  -639.512677    2      1      
iter:  13  18:28:19  -6.90  -4.69  -639.512576    2      1      
iter:  14  18:30:43  -7.05  -4.87  -639.512672    2      1      
iter:  15  18:33:05  -7.06  -4.76  -639.512542    2      1      
iter:  16  18:35:18  -7.40  -5.13  -639.512627    2      1      

Converged after 16 iterations.

Dipole moment: (-56.410509, -48.138881, -0.441575) |e|*Ang

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

Kinetic:       +209.323072
Potential:     -421.153580
External:        +0.000000
XC:            -440.058687
Entropy (-ST):   -1.301846
Local:          +13.027490
--------------------------
Free energy:   -640.163550
Extrapolated:  -639.512627

Fermi level: -5.28517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19523    0.06426
  0   319     -5.18498    0.05968
  0   320     -5.15519    0.04760
  0   321     -5.06279    0.02170

  1   318     -5.41457    0.34881
  1   319     -5.38491    0.32468
  1   320     -5.34675    0.28856
  1   321     -5.33063    0.27187



Forces in eV/Ang:
  0 O    -0.00080    0.00289    0.78074
  1 Mo    0.00066   -0.01103   -3.09107
  2 Mo   -0.00004    0.00236    2.36568
  3 O     2.46937    0.00069   -0.42527
  4 O    -2.46959    0.00076   -0.42500
  5 O     0.00042    0.00970    2.38603
  6 O    -0.00033    0.00510   -3.04841
  7 Mo    0.00148   -0.17758    0.00751
  8 Mo   -0.00529    0.04123   -0.46604
  9 O     2.59698    0.03150   -0.19313
 10 O    -2.59743    0.03074   -0.19556
 11 O     0.00065   -0.00040    2.29355
 12 O    -0.00165    0.00093    0.01271
 13 Mo    0.01340   -0.03383   -0.02087
 14 Mo   -0.01257    0.02739    0.01006
 15 O     0.01536    0.00216   -0.01576
 16 O    -0.00293    0.00366   -0.00792
 17 O    -0.00247   -0.05821   -0.06420
 18 O     0.00805   -0.02023   -0.01707
 19 Mo   -0.01098   -0.01594    0.09539
 20 Mo    0.00826   -0.16747   -0.18161
 21 O     0.00515   -0.00365   -0.09102
 22 O     0.01018    0.01805   -0.06232
 23 O     0.02799    0.00365   -0.12110
 24 O     0.00021    0.00198    0.78064
 25 Mo    0.00040   -0.01796   -3.10511
 26 Mo   -0.00001   -0.00316    2.36436
 27 O     2.47265   -0.00022   -0.42830
 28 O    -2.47234   -0.00066   -0.42847
 29 O    -0.00008    0.02799    2.36827
 30 O    -0.00022   -0.01281   -3.02046
 31 Mo    0.00084    0.23177    0.08776
 32 Mo    0.00069   -0.02267   -0.37704
 33 O     2.62631   -0.01774   -0.24245
 34 O    -2.62767   -0.01950   -0.24645
 35 O    -0.00242    0.07302    2.22283
 36 O     0.00352   -0.00469    0.03028
 37 Mo    0.00820    0.12240    0.12609
 38 Mo   -0.00942   -0.00715   -0.01322
 39 O    -0.01115   -0.02379   -0.00355
 40 O     0.00862   -0.02690   -0.00167
 41 O    -0.01942   -0.22557    0.49167
 42 O    -0.00045   -0.01864   -0.01049
 43 Mo    0.04002   -0.01716    0.12163
 44 Mo    0.02078   -0.33290    1.14151
 45 O    -0.21532    0.09233    0.03861
 46 O     0.10510    0.07451    0.10028
 47 O     0.02663    0.06706   -0.14821
 48 O     0.00046    0.00459    0.78028
 49 Mo   -0.00153   -0.01094   -3.10121
 50 Mo   -0.00012    0.00102    2.35268
 51 O     2.46311   -0.00027   -0.42820
 52 O    -2.46268    0.00007   -0.42790
 53 O     0.00039    0.02522    2.37429
 54 O    -0.00052    0.01076   -3.01612
 55 Mo    0.00427   -0.02617    0.28392
 56 Mo   -0.00104   -0.06834   -0.22116
 57 O     2.61416    0.02635   -0.25628
 58 O    -2.61938    0.02653   -0.26169
 59 O    -0.00299   -0.03616    2.41774
 60 O     0.00232   -0.02082    0.06711
 61 Mo   -0.02177    0.13612   -0.07058
 62 Mo   -0.00965   -0.03095    0.00459
 63 O    -0.01648    0.01312    0.00584
 64 O     0.02288    0.01237    0.00171
 65 O     0.00083   -0.03179    0.02644
 66 O    -0.00126    0.00364   -0.02478
 67 Mo    0.02902    0.04668    0.33389
 68 Mo   -0.02756    0.01392    0.23887
 69 O    -0.15117   -0.28773    0.30053
 70 O     0.10350   -0.21660    0.17143
 71 O    -0.00232   -0.04608   -0.16996
 72 N     0.05464   -0.06483    0.03557
 73 N     0.03127   -0.44965    0.41865
 74 O    -0.21537    0.89791   -1.81237
 75 H     0.21723    0.40410   -0.88569

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O    H                 
                 N O               
          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      3.529807    1.258681   24.691140    ( 0.0000,  0.0000,  0.0000)
  73 N      3.632807    1.173665   25.790678    ( 0.0000,  0.0000,  0.0000)
  74 O      3.569239    3.784995   25.075553    ( 0.0000,  0.0000,  0.0000)
  75 H      2.834086    3.599555   25.709805    ( 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  18:58:37  -4.37   +inf  -639.511938    3      1      
iter:   2  19:01:00  -3.68  -3.12  -639.780238    3      1      
iter:   3  19:03:24  -4.01  -2.44  -639.511487    3      1      
iter:   4  19:05:46  -4.72  -3.61  -639.511575    3      1      
iter:   5  19:08:09  -4.96  -4.14  -639.510048    3      1      
iter:   6  19:10:20  -5.28  -3.99  -639.510072    3      1      
iter:   7  19:12:43  -5.51  -4.01  -639.510610    2      1      
iter:   8  19:15:07  -5.74  -4.45  -639.510197    2      1      
iter:   9  19:17:29  -6.26  -4.16  -639.510825    2      1      
iter:  10  19:19:53  -6.67  -4.73  -639.510854    2      1      
iter:  11  19:22:16  -6.84  -4.80  -639.510684    2      1      
iter:  12  19:24:40  -6.82  -4.67  -639.510934    2      1      
iter:  13  19:27:02  -6.98  -4.71  -639.510619    2      1      
iter:  14  19:29:24  -7.19  -4.73  -639.510806    2      1      
iter:  15  19:31:43  -7.35  -4.94  -639.510716    2      1      
iter:  16  19:34:10  -7.85  -5.07  -639.510789    2      1      

Converged after 16 iterations.

Dipole moment: (-56.410238, -48.135783, -0.443577) |e|*Ang

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

Kinetic:       +209.050003
Potential:     -420.928530
External:        +0.000000
XC:            -440.006847
Entropy (-ST):   -1.302155
Local:          +13.025662
--------------------------
Free energy:   -640.161866
Extrapolated:  -639.510789

Fermi level: -5.28682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19684    0.06424
  0   319     -5.18668    0.05970
  0   320     -5.15711    0.04770
  0   321     -5.06447    0.02170

  1   318     -5.41620    0.34879
  1   319     -5.38675    0.32485
  1   320     -5.34828    0.28844
  1   321     -5.33232    0.27192



Forces in eV/Ang:
  0 O    -0.00082    0.00289    0.78076
  1 Mo    0.00066   -0.01104   -3.09054
  2 Mo   -0.00004    0.00236    2.36658
  3 O     2.46991    0.00069   -0.42492
  4 O    -2.47013    0.00075   -0.42464
  5 O     0.00043    0.00966    2.38631
  6 O    -0.00032    0.00510   -3.04829
  7 Mo    0.00147   -0.17752    0.00778
  8 Mo   -0.00533    0.04127   -0.46593
  9 O     2.59721    0.03149   -0.19328
 10 O    -2.59764    0.03074   -0.19570
 11 O     0.00065   -0.00042    2.29356
 12 O    -0.00169    0.00077    0.01262
 13 Mo    0.01365   -0.03342   -0.01999
 14 Mo   -0.01255    0.02732    0.01040
 15 O     0.01534    0.00212   -0.01574
 16 O    -0.00294    0.00355   -0.00795
 17 O    -0.00327   -0.05848   -0.06819
 18 O     0.00807   -0.02015   -0.01671
 19 Mo   -0.01116   -0.01618    0.09626
 20 Mo    0.01028   -0.16835   -0.17802
 21 O     0.00681   -0.00564   -0.09467
 22 O     0.00925    0.01693   -0.06443
 23 O     0.02776    0.00361   -0.12193
 24 O     0.00022    0.00198    0.78068
 25 Mo    0.00040   -0.01797   -3.10460
 26 Mo   -0.00001   -0.00316    2.36525
 27 O     2.47319   -0.00022   -0.42795
 28 O    -2.47288   -0.00066   -0.42812
 29 O    -0.00008    0.02801    2.36855
 30 O    -0.00022   -0.01280   -3.02031
 31 Mo    0.00082    0.23172    0.08800
 32 Mo    0.00071   -0.02260   -0.37690
 33 O     2.62654   -0.01773   -0.24260
 34 O    -2.62787   -0.01950   -0.24661
 35 O    -0.00242    0.07305    2.22288
 36 O     0.00352   -0.00452    0.03026
 37 Mo    0.00844    0.12194    0.12722
 38 Mo   -0.00938   -0.00702   -0.01253
 39 O    -0.01117   -0.02370   -0.00350
 40 O     0.00863   -0.02674   -0.00165
 41 O    -0.01939   -0.22538    0.49300
 42 O    -0.00043   -0.01834   -0.01099
 43 Mo    0.03954   -0.01725    0.12162
 44 Mo    0.02054   -0.33451    1.13763
 45 O    -0.21409    0.09439    0.03571
 46 O     0.10496    0.07560    0.09755
 47 O     0.02626    0.06785   -0.14954
 48 O     0.00047    0.00459    0.78033
 49 Mo   -0.00155   -0.01093   -3.10070
 50 Mo   -0.00012    0.00101    2.35357
 51 O     2.46365   -0.00026   -0.42785
 52 O    -2.46323    0.00007   -0.42755
 53 O     0.00039    0.02524    2.37456
 54 O    -0.00051    0.01075   -3.01599
 55 Mo    0.00428   -0.02617    0.28414
 56 Mo   -0.00104   -0.06842   -0.22103
 57 O     2.61434    0.02635   -0.25638
 58 O    -2.61960    0.02653   -0.26181
 59 O    -0.00298   -0.03617    2.41776
 60 O     0.00230   -0.02090    0.06686
 61 Mo   -0.02189    0.13607   -0.07034
 62 Mo   -0.00963   -0.03103    0.00524
 63 O    -0.01653    0.01313    0.00584
 64 O     0.02289    0.01238    0.00173
 65 O     0.00083   -0.03188    0.02780
 66 O    -0.00124    0.00344   -0.02537
 67 Mo    0.02921    0.04695    0.33496
 68 Mo   -0.02780    0.01550    0.23891
 69 O    -0.15161   -0.28805    0.29929
 70 O     0.10371   -0.21640    0.16960
 71 O    -0.00237   -0.04716   -0.17134
 72 N     0.05556   -0.08469    0.30618
 73 N     0.01020   -0.44117    0.15176
 74 O    -0.17970    0.90845   -1.84229
 75 H     0.18492    0.39494   -0.85779

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O    H                 
                 N O               
          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      3.532581    1.259620   24.690546    ( 0.0000,  0.0000,  0.0000)
  73 N      3.634720    1.176135   25.790038    ( 0.0000,  0.0000,  0.0000)
  74 O      3.568740    3.784865   25.076249    ( 0.0000,  0.0000,  0.0000)
  75 H      2.832885    3.598524   25.710210    ( 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  19:48:56  -4.39   +inf  -639.507290    2      1      
iter:   2  19:51:22  -5.27  -4.38  -639.507144    2      1      
iter:   3  19:53:48  -5.78  -4.29  -639.507757    2      1      
iter:   4  19:56:14  -6.20  -4.25  -639.506930    2      1      
iter:   5  19:58:39  -6.19  -4.32  -639.507397    2      1      
iter:   6  20:01:04  -6.26  -4.61  -639.507111    2      1      
iter:   7  20:03:30  -6.59  -4.87  -639.507221    2      1      
iter:   8  20:05:56  -7.01  -5.16  -639.507213    2      1      
iter:   9  20:08:21  -7.46  -5.33  -639.507276    2      1      

Converged after 9 iterations.

Dipole moment: (-56.409755, -48.131723, -0.443738) |e|*Ang

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

Kinetic:       +209.093300
Potential:     -420.961422
External:        +0.000000
XC:            -440.011832
Entropy (-ST):   -1.302016
Local:          +13.023687
--------------------------
Free energy:   -640.158284
Extrapolated:  -639.507276

Fermi level: -5.28703

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19704    0.06424
  0   319     -5.18685    0.05969
  0   320     -5.15717    0.04765
  0   321     -5.06466    0.02170

  1   318     -5.41639    0.34878
  1   319     -5.38681    0.32473
  1   320     -5.34855    0.28850
  1   321     -5.33258    0.27198



Forces in eV/Ang:
  0 O    -0.00084    0.00289    0.78076
  1 Mo    0.00067   -0.01101   -3.09032
  2 Mo   -0.00004    0.00236    2.36637
  3 O     2.46973    0.00069   -0.42493
  4 O    -2.46996    0.00076   -0.42465
  5 O     0.00044    0.00967    2.38624
  6 O    -0.00032    0.00510   -3.04822
  7 Mo    0.00145   -0.17754    0.00791
  8 Mo   -0.00542    0.04122   -0.46580
  9 O     2.59703    0.03148   -0.19312
 10 O    -2.59741    0.03076   -0.19555
 11 O     0.00064   -0.00042    2.29355
 12 O    -0.00170    0.00088    0.01262
 13 Mo    0.01409   -0.03331   -0.02006
 14 Mo   -0.01259    0.02737    0.01020
 15 O     0.01531    0.00216   -0.01580
 16 O    -0.00298    0.00350   -0.00801
 17 O    -0.00443   -0.05826   -0.06963
 18 O     0.00798   -0.02017   -0.01695
 19 Mo   -0.01064   -0.01616    0.09615
 20 Mo    0.01239   -0.16887   -0.17972
 21 O     0.00754   -0.00684   -0.09650
 22 O     0.00976    0.01777   -0.06218
 23 O     0.02958    0.00341   -0.12205
 24 O     0.00023    0.00198    0.78068
 25 Mo    0.00041   -0.01798   -3.10438
 26 Mo   -0.00002   -0.00316    2.36506
 27 O     2.47302   -0.00022   -0.42796
 28 O    -2.47271   -0.00067   -0.42813
 29 O    -0.00008    0.02802    2.36848
 30 O    -0.00021   -0.01279   -3.02024
 31 Mo    0.00080    0.23173    0.08815
 32 Mo    0.00077   -0.02259   -0.37676
 33 O     2.62635   -0.01772   -0.24244
 34 O    -2.62766   -0.01952   -0.24645
 35 O    -0.00243    0.07304    2.22279
 36 O     0.00353   -0.00452    0.03023
 37 Mo    0.00899    0.12175    0.12723
 38 Mo   -0.00943   -0.00705   -0.01278
 39 O    -0.01121   -0.02376   -0.00357
 40 O     0.00862   -0.02670   -0.00172
 41 O    -0.01912   -0.22525    0.49285
 42 O    -0.00051   -0.01842   -0.01087
 43 Mo    0.03977   -0.01690    0.12124
 44 Mo    0.01871   -0.33479    1.13505
 45 O    -0.21250    0.09574    0.03463
 46 O     0.10486    0.07490    0.09916
 47 O     0.02673    0.06771   -0.14908
 48 O     0.00048    0.00459    0.78033
 49 Mo   -0.00158   -0.01094   -3.10048
 50 Mo   -0.00011    0.00101    2.35337
 51 O     2.46348   -0.00025   -0.42786
 52 O    -2.46305    0.00007   -0.42756
 53 O     0.00041    0.02522    2.37448
 54 O    -0.00051    0.01073   -3.01592
 55 Mo    0.00427   -0.02617    0.28429
 56 Mo   -0.00106   -0.06842   -0.22085
 57 O     2.61413    0.02633   -0.25623
 58 O    -2.61944    0.02655   -0.26170
 59 O    -0.00299   -0.03617    2.41768
 60 O     0.00233   -0.02095    0.06682
 61 Mo   -0.02193    0.13607   -0.07039
 62 Mo   -0.00967   -0.03104    0.00486
 63 O    -0.01650    0.01314    0.00585
 64 O     0.02280    0.01238    0.00179
 65 O     0.00097   -0.03187    0.02721
 66 O    -0.00134    0.00348   -0.02521
 67 Mo    0.02972    0.04688    0.33495
 68 Mo   -0.02805    0.01530    0.23917
 69 O    -0.15128   -0.28824    0.30018
 70 O     0.10339   -0.21615    0.17026
 71 O    -0.00202   -0.04691   -0.17130
 72 N     0.02549   -0.07910    0.27747
 73 N     0.01690   -0.45335    0.20153
 74 O    -0.20026    0.91071   -1.82504
 75 H     0.19940    0.39953   -0.87129

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O    H                 
                 N O               
          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      3.537432    1.261555   24.688582    ( 0.0000,  0.0000,  0.0000)
  73 N      3.638805    1.180806   25.790060    ( 0.0000,  0.0000,  0.0000)
  74 O      3.567724    3.784775   25.077829    ( 0.0000,  0.0000,  0.0000)
  75 H      2.830241    3.596456   25.711168    ( 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  20:47:46  -3.78   +inf  -639.500373    3      1      
iter:   2  20:50:13  -4.47  -3.53  -639.510247    3      1      
iter:   3  20:52:38  -4.81  -3.23  -639.498103    2      1      
iter:   4  20:55:03  -5.16  -3.38  -639.502426    3      1      
iter:   5  20:57:29  -5.47  -3.66  -639.499071    3      1      
iter:   6  20:59:54  -5.59  -4.06  -639.499200    3      1      
iter:   7  21:02:19  -5.59  -4.24  -639.498613    2      1      
iter:   8  21:04:45  -5.61  -3.98  -639.499363    2      1      
iter:   9  21:07:11  -6.13  -4.36  -639.499473    2      1      
iter:  10  21:09:36  -6.83  -4.65  -639.499403    2      1      
iter:  11  21:12:01  -6.56  -4.65  -639.499698    2      1      
iter:  12  21:14:27  -6.99  -4.61  -639.499531    2      1      
iter:  13  21:16:52  -7.22  -4.91  -639.499609    2      1      
iter:  14  21:19:18  -7.23  -4.80  -639.499380    2      1      
iter:  15  21:21:44  -7.49  -4.87  -639.499448    2      1      

Converged after 15 iterations.

Dipole moment: (-56.409490, -48.123251, -0.446076) |e|*Ang

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

Kinetic:       +208.812053
Potential:     -420.734615
External:        +0.000000
XC:            -439.948891
Entropy (-ST):   -1.302321
Local:          +13.023165
--------------------------
Free energy:   -640.150608
Extrapolated:  -639.499448

Fermi level: -5.28911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.19913    0.06424
  0   319     -5.18899    0.05971
  0   320     -5.15948    0.04773
  0   321     -5.06674    0.02170

  1   318     -5.41850    0.34880
  1   319     -5.38913    0.32493
  1   320     -5.35053    0.28840
  1   321     -5.33477    0.27209



Forces in eV/Ang:
  0 O    -0.00088    0.00289    0.78072
  1 Mo    0.00068   -0.01099   -3.09052
  2 Mo   -0.00003    0.00237    2.36661
  3 O     2.47010    0.00069   -0.42487
  4 O    -2.47032    0.00075   -0.42460
  5 O     0.00045    0.00964    2.38626
  6 O    -0.00031    0.00509   -3.04844
  7 Mo    0.00145   -0.17751    0.00834
  8 Mo   -0.00557    0.04125   -0.46530
  9 O     2.59733    0.03144   -0.19298
 10 O    -2.59766    0.03077   -0.19538
 11 O     0.00064   -0.00043    2.29368
 12 O    -0.00185    0.00083    0.01262
 13 Mo    0.01456   -0.03280   -0.01855
 14 Mo   -0.01248    0.02736    0.01090
 15 O     0.01526    0.00212   -0.01553
 16 O    -0.00305    0.00332   -0.00783
 17 O    -0.00676   -0.05843   -0.07459
 18 O     0.00800   -0.02020   -0.01617
 19 Mo   -0.01195   -0.01607    0.09707
 20 Mo    0.01908   -0.16845   -0.17450
 21 O     0.00955   -0.00883   -0.09998
 22 O     0.00937    0.01656   -0.06328
 23 O     0.02752    0.00370   -0.12340
 24 O     0.00024    0.00199    0.78067
 25 Mo    0.00043   -0.01802   -3.10459
 26 Mo   -0.00003   -0.00315    2.36528
 27 O     2.47338   -0.00022   -0.42791
 28 O    -2.47307   -0.00067   -0.42807
 29 O    -0.00008    0.02805    2.36856
 30 O    -0.00020   -0.01281   -3.02046
 31 Mo    0.00078    0.23170    0.08857
 32 Mo    0.00083   -0.02256   -0.37623
 33 O     2.62665   -0.01768   -0.24230
 34 O    -2.62791   -0.01951   -0.24629
 35 O    -0.00242    0.07303    2.22313
 36 O     0.00350   -0.00435    0.03032
 37 Mo    0.00963    0.12099    0.12905
 38 Mo   -0.00927   -0.00707   -0.01197
 39 O    -0.01130   -0.02373   -0.00336
 40 O     0.00866   -0.02650   -0.00162
 41 O    -0.01929   -0.22473    0.49351
 42 O    -0.00029   -0.01825   -0.01116
 43 Mo    0.03789   -0.01767    0.12179
 44 Mo    0.01804   -0.33793    1.13092
 45 O    -0.20981    0.09808    0.03319
 46 O     0.10489    0.07625    0.09780
 47 O     0.02580    0.06788   -0.14969
 48 O     0.00051    0.00458    0.78033
 49 Mo   -0.00164   -0.01094   -3.10069
 50 Mo   -0.00011    0.00100    2.35360
 51 O     2.46384   -0.00025   -0.42780
 52 O    -2.46341    0.00006   -0.42750
 53 O     0.00043    0.02523    2.37453
 54 O    -0.00050    0.01075   -3.01613
 55 Mo    0.00428   -0.02615    0.28468
 56 Mo   -0.00110   -0.06850   -0.22029
 57 O     2.61437    0.02631   -0.25606
 58 O    -2.61974    0.02657   -0.26156
 59 O    -0.00298   -0.03617    2.41798
 60 O     0.00231   -0.02100    0.06658
 61 Mo   -0.02228    0.13614   -0.06951
 62 Mo   -0.00954   -0.03106    0.00574
 63 O    -0.01666    0.01318    0.00603
 64 O     0.02284    0.01242    0.00194
 65 O     0.00088   -0.03197    0.02886
 66 O    -0.00123    0.00347   -0.02546
 67 Mo    0.03001    0.04760    0.33620
 68 Mo   -0.02862    0.01647    0.23858
 69 O    -0.15185   -0.28851    0.30029
 70 O     0.10356   -0.21554    0.16873
 71 O    -0.00265   -0.04788   -0.17265
 72 N     0.01647   -0.08687    0.46237
 73 N     0.02037   -0.43072   -0.01878
 74 O    -0.24129    0.90857   -1.79014
 75 H     0.23808    0.41142   -0.90278

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O    H                 
                 N O               
          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      3.539575    1.262621   24.688693    ( 0.0000,  0.0000,  0.0000)
  73 N      3.641524    1.183523   25.788932    ( 0.0000,  0.0000,  0.0000)
  74 O      3.566595    3.784914   25.079294    ( 0.0000,  0.0000,  0.0000)
  75 H      2.828886    3.595465   25.711409    ( 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  21:35:45  -4.24   +inf  -639.497161    3      1      
iter:   2  21:38:11  -4.80  -3.70  -639.495034    3      1      
iter:   3  21:40:36  -5.08  -3.16  -639.496549    3      1      
iter:   4  21:43:01  -5.53  -3.88  -639.494820    3      1      
iter:   5  21:45:28  -5.79  -4.02  -639.496020    3      1      
iter:   6  21:47:54  -5.90  -4.10  -639.495567    3      1      
iter:   7  21:50:19  -5.79  -4.36  -639.496057    2      1      
iter:   8  21:52:46  -5.90  -4.10  -639.495247    2      1      
iter:   9  21:55:13  -6.55  -4.69  -639.495258    2      1      
iter:  10  21:57:38  -7.27  -4.80  -639.495305    2      1      
iter:  11  22:00:03  -7.04  -4.72  -639.495109    2      1      
iter:  12  22:02:29  -7.44  -4.87  -639.495195    2      1      

Converged after 12 iterations.

Dipole moment: (-56.409096, -48.118721, -0.447258) |e|*Ang

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

Kinetic:       +209.066737
Potential:     -420.940568
External:        +0.000000
XC:            -439.996064
Entropy (-ST):   -1.302147
Local:          +13.025773
--------------------------
Free energy:   -640.146269
Extrapolated:  -639.495195

Fermi level: -5.29032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.20031    0.06423
  0   319     -5.19019    0.05971
  0   320     -5.16061    0.04770
  0   321     -5.06796    0.02170

  1   318     -5.41966    0.34877
  1   319     -5.39023    0.32484
  1   320     -5.35180    0.28846
  1   321     -5.33604    0.27216



Forces in eV/Ang:
  0 O    -0.00089    0.00289    0.78060
  1 Mo    0.00068   -0.01094   -3.09061
  2 Mo   -0.00003    0.00237    2.36596
  3 O     2.46992    0.00069   -0.42505
  4 O    -2.47015    0.00075   -0.42477
  5 O     0.00045    0.00964    2.38643
  6 O    -0.00031    0.00509   -3.04814
  7 Mo    0.00143   -0.17751    0.00834
  8 Mo   -0.00562    0.04121   -0.46533
  9 O     2.59725    0.03146   -0.19285
 10 O    -2.59756    0.03080   -0.19525
 11 O     0.00063   -0.00044    2.29379
 12 O    -0.00188    0.00096    0.01271
 13 Mo    0.01484   -0.03297   -0.01930
 14 Mo   -0.01252    0.02741    0.01035
 15 O     0.01517    0.00222   -0.01582
 16 O    -0.00300    0.00338   -0.00813
 17 O    -0.00745   -0.05817   -0.07451
 18 O     0.00800   -0.02019   -0.01733
 19 Mo   -0.01143   -0.01614    0.09782
 20 Mo    0.02004   -0.16737   -0.17634
 21 O     0.00877   -0.00889   -0.09935
 22 O     0.01060    0.01772   -0.06013
 23 O     0.02886    0.00341   -0.12328
 24 O     0.00025    0.00200    0.78055
 25 Mo    0.00044   -0.01804   -3.10468
 26 Mo   -0.00003   -0.00316    2.36464
 27 O     2.47322   -0.00022   -0.42808
 28 O    -2.47290   -0.00067   -0.42824
 29 O    -0.00009    0.02806    2.36871
 30 O    -0.00020   -0.01281   -3.02017
 31 Mo    0.00076    0.23171    0.08860
 32 Mo    0.00087   -0.02257   -0.37628
 33 O     2.62658   -0.01769   -0.24215
 34 O    -2.62781   -0.01954   -0.24615
 35 O    -0.00243    0.07302    2.22306
 36 O     0.00351   -0.00443    0.03043
 37 Mo    0.00999    0.12106    0.12849
 38 Mo   -0.00930   -0.00698   -0.01231
 39 O    -0.01141   -0.02386   -0.00362
 40 O     0.00873   -0.02655   -0.00192
 41 O    -0.01889   -0.22480    0.49368
 42 O    -0.00029   -0.01824   -0.01145
 43 Mo    0.03866   -0.01712    0.12220
 44 Mo    0.01576   -0.33735    1.12906
 45 O    -0.20903    0.09858    0.03443
 46 O     0.10463    0.07517    0.10020
 47 O     0.02603    0.06768   -0.14888
 48 O     0.00052    0.00458    0.78022
 49 Mo   -0.00166   -0.01095   -3.10079
 50 Mo   -0.00011    0.00101    2.35295
 51 O     2.46366   -0.00024   -0.42797
 52 O    -2.46323    0.00007   -0.42768
 53 O     0.00044    0.02522    2.37464
 54 O    -0.00050    0.01076   -3.01584
 55 Mo    0.00427   -0.02614    0.28470
 56 Mo   -0.00110   -0.06849   -0.22025
 57 O     2.61428    0.02629   -0.25594
 58 O    -2.61967    0.02658   -0.26148
 59 O    -0.00299   -0.03616    2.41795
 60 O     0.00233   -0.02097    0.06660
 61 Mo   -0.02235    0.13610   -0.06964
 62 Mo   -0.00959   -0.03116    0.00526
 63 O    -0.01678    0.01319    0.00580
 64 O     0.02292    0.01243    0.00172
 65 O     0.00098   -0.03192    0.02744
 66 O    -0.00129    0.00343   -0.02566
 67 Mo    0.03081    0.04755    0.33684
 68 Mo   -0.02903    0.01565    0.23951
 69 O    -0.15172   -0.28871    0.30202
 70 O     0.10315   -0.21508    0.16973
 71 O    -0.00233   -0.04754   -0.17233
 72 N     0.00929   -0.07263    0.30223
 73 N     0.04967   -0.42660    0.13183
 74 O    -0.23717    0.91558   -1.79302
 75 H     0.22487    0.40967   -0.89184

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O    H                 
                 N O               
          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      3.545733    1.265951   24.688055    ( 0.0000,  0.0000,  0.0000)
  73 N      3.650499    1.191985   25.786298    ( 0.0000,  0.0000,  0.0000)
  74 O      3.563012    3.785705   25.083846    ( 0.0000,  0.0000,  0.0000)
  75 H      2.824463    3.592595   25.712230    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:21:05  -3.30   +inf  -639.485226    3      1      
iter:   2  22:23:31  -3.54  -3.09  -639.741778    3      1      
iter:   3  22:25:58  -3.87  -2.43  -639.481988    3      1      
iter:   4  22:28:24  -4.39  -3.13  -639.481164    3      1      
iter:   5  22:30:49  -5.09  -3.73  -639.482413    3      1      
iter:   6  22:33:16  -5.20  -3.91  -639.481424    3      1      
iter:   7  22:35:43  -5.06  -4.04  -639.482091    3      1      
iter:   8  22:38:09  -5.30  -3.97  -639.480935    2      1      
iter:   9  22:40:35  -5.73  -4.52  -639.480917    2      1      
iter:  10  22:43:01  -6.09  -4.57  -639.480782    2      1      
iter:  11  22:45:27  -6.52  -4.46  -639.481279    2      1      
iter:  12  22:47:53  -6.72  -4.42  -639.481058    2      1      
iter:  13  22:50:21  -7.01  -4.73  -639.480763    2      1      
iter:  14  22:52:48  -6.94  -4.49  -639.481229    2      1      
iter:  15  22:55:15  -7.33  -4.64  -639.481103    2      1      
iter:  16  22:57:42  -7.38  -4.93  -639.481028    2      1      
iter:  17  23:00:08  -7.68  -5.32  -639.480968    2      1      

Converged after 17 iterations.

Dipole moment: (-56.408249, -48.107407, -0.450204) |e|*Ang

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

Kinetic:       +209.424980
Potential:     -421.209079
External:        +0.000000
XC:            -440.072075
Entropy (-ST):   -1.302154
Local:          +13.026284
--------------------------
Free energy:   -640.132045
Extrapolated:  -639.480968

Fermi level: -5.29315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.20317    0.06424
  0   319     -5.19306    0.05973
  0   320     -5.16355    0.04774
  0   321     -5.07078    0.02170

  1   318     -5.42246    0.34875
  1   319     -5.39314    0.32491
  1   320     -5.35461    0.28845
  1   321     -5.33908    0.27238



Forces in eV/Ang:
  0 O    -0.00094    0.00289    0.78058
  1 Mo    0.00070   -0.01084   -3.09072
  2 Mo   -0.00003    0.00239    2.36617
  3 O     2.47011    0.00070   -0.42497
  4 O    -2.47034    0.00075   -0.42469
  5 O     0.00047    0.00962    2.38650
  6 O    -0.00031    0.00510   -3.04814
  7 Mo    0.00142   -0.17752    0.00846
  8 Mo   -0.00578    0.04120   -0.46526
  9 O     2.59734    0.03147   -0.19275
 10 O    -2.59759    0.03084   -0.19512
 11 O     0.00062   -0.00046    2.29391
 12 O    -0.00201    0.00112    0.01265
 13 Mo    0.01534   -0.03309   -0.01894
 14 Mo   -0.01248    0.02745    0.01055
 15 O     0.01510    0.00230   -0.01554
 16 O    -0.00300    0.00331   -0.00791
 17 O    -0.00955   -0.05824   -0.07722
 18 O     0.00794   -0.02024   -0.01726
 19 Mo   -0.01237   -0.01697    0.09924
 20 Mo    0.02403   -0.16274   -0.17712
 21 O     0.00879   -0.00868   -0.09818
 22 O     0.01241    0.01906   -0.05678
 23 O     0.02665    0.00323   -0.12075
 24 O     0.00027    0.00202    0.78055
 25 Mo    0.00047   -0.01813   -3.10481
 26 Mo   -0.00004   -0.00318    2.36488
 27 O     2.47341   -0.00022   -0.42799
 28 O    -2.47309   -0.00068   -0.42816
 29 O    -0.00009    0.02810    2.36878
 30 O    -0.00019   -0.01283   -3.02016
 31 Mo    0.00072    0.23172    0.08871
 32 Mo    0.00096   -0.02252   -0.37617
 33 O     2.62666   -0.01767   -0.24201
 34 O    -2.62783   -0.01955   -0.24600
 35 O    -0.00243    0.07301    2.22310
 36 O     0.00352   -0.00438    0.03064
 37 Mo    0.01075    0.12021    0.12957
 38 Mo   -0.00919   -0.00705   -0.01194
 39 O    -0.01155   -0.02403   -0.00342
 40 O     0.00883   -0.02652   -0.00178
 41 O    -0.01866   -0.22493    0.49448
 42 O    -0.00022   -0.01821   -0.01118
 43 Mo    0.03819   -0.01614    0.12246
 44 Mo    0.01102   -0.34029    1.11968
 45 O    -0.20590    0.09991    0.03771
 46 O     0.10370    0.07468    0.10264
 47 O     0.02509    0.06753   -0.14791
 48 O     0.00056    0.00456    0.78023
 49 Mo   -0.00172   -0.01097   -3.10094
 50 Mo   -0.00011    0.00100    2.35319
 51 O     2.46385   -0.00023   -0.42790
 52 O    -2.46341    0.00006   -0.42760
 53 O     0.00047    0.02522    2.37461
 54 O    -0.00050    0.01075   -3.01583
 55 Mo    0.00428   -0.02611    0.28480
 56 Mo   -0.00112   -0.06858   -0.21990
 57 O     2.61431    0.02623   -0.25579
 58 O    -2.61980    0.02659   -0.26139
 59 O    -0.00298   -0.03616    2.41806
 60 O     0.00238   -0.02105    0.06631
 61 Mo   -0.02281    0.13666   -0.06884
 62 Mo   -0.00955   -0.03120    0.00531
 63 O    -0.01682    0.01335    0.00600
 64 O     0.02284    0.01254    0.00193
 65 O     0.00102   -0.03157    0.02802
 66 O    -0.00136    0.00369   -0.02510
 67 Mo    0.03225    0.04809    0.33807
 68 Mo   -0.03046    0.01507    0.24195
 69 O    -0.15194   -0.28946    0.30394
 70 O     0.10237   -0.21372    0.16849
 71 O    -0.00307   -0.04785   -0.17191
 72 N    -0.03260   -0.06423   -0.02282
 73 N    -0.00564   -0.48915    0.41259
 74 O    -0.20644    0.93265   -1.81704
 75 H     0.19622    0.40714   -0.86138

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O    H                 
                 N O               
          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      3.546150    1.266817   24.686327    ( 0.0000,  0.0000,  0.0000)
  73 N      3.652912    1.193746   25.786760    ( 0.0000,  0.0000,  0.0000)
  74 O      3.561913    3.786544   25.085608    ( 0.0000,  0.0000,  0.0000)
  75 H      2.822488    3.591964   25.712859    ( 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  23:08:49  -4.12   +inf  -639.517588    3      1      
iter:   2  23:11:14  -3.26  -2.90  -640.122058    3      1      
iter:   3  23:13:41  -3.64  -2.16  -639.483376    3      1      
iter:   4  23:16:07  -4.18  -3.22  -639.478677    3      1      
iter:   5  23:18:33  -4.76  -3.84  -639.477476    3      1      
iter:   6  23:20:58  -5.07  -4.13  -639.475822    3      1      
iter:   7  23:23:25  -5.34  -4.00  -639.475508    2      1      
iter:   8  23:25:52  -5.20  -3.92  -639.480100    3      1      
iter:   9  23:28:17  -5.64  -3.62  -639.476281    3      1      
iter:  10  23:30:44  -6.09  -4.39  -639.476588    2      1      
iter:  11  23:33:10  -6.49  -4.65  -639.476479    2      1      
iter:  12  23:35:36  -6.50  -4.75  -639.476461    2      1      
iter:  13  23:38:01  -6.75  -4.85  -639.476412    2      1      
iter:  14  23:40:29  -6.91  -4.77  -639.476873    2      1      
iter:  15  23:42:56  -7.20  -4.49  -639.476547    2      1      
iter:  16  23:45:21  -7.62  -5.18  -639.476485    2      1      

Converged after 16 iterations.

Dipole moment: (-56.408118, -48.103543, -0.452644) |e|*Ang

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

Kinetic:       +209.084998
Potential:     -420.937777
External:        +0.000000
XC:            -439.997172
Entropy (-ST):   -1.302276
Local:          +13.024603
--------------------------
Free energy:   -640.127623
Extrapolated:  -639.476485

Fermi level: -5.29539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.20545    0.06426
  0   319     -5.19530    0.05972
  0   320     -5.16579    0.04774
  0   321     -5.07297    0.02169

  1   318     -5.42476    0.34878
  1   319     -5.39544    0.32496
  1   320     -5.35681    0.28839
  1   321     -5.34145    0.27251



Forces in eV/Ang:
  0 O    -0.00094    0.00289    0.78085
  1 Mo    0.00069   -0.01083   -3.09054
  2 Mo   -0.00003    0.00239    2.36656
  3 O     2.47006    0.00069   -0.42474
  4 O    -2.47030    0.00074   -0.42446
  5 O     0.00046    0.00960    2.38667
  6 O    -0.00031    0.00509   -3.04828
  7 Mo    0.00142   -0.17751    0.00883
  8 Mo   -0.00576    0.04120   -0.46498
  9 O     2.59742    0.03145   -0.19265
 10 O    -2.59768    0.03082   -0.19501
 11 O     0.00062   -0.00047    2.29383
 12 O    -0.00205    0.00108    0.01265
 13 Mo    0.01533   -0.03268   -0.01712
 14 Mo   -0.01248    0.02741    0.01209
 15 O     0.01516    0.00218   -0.01502
 16 O    -0.00303    0.00319   -0.00741
 17 O    -0.00927   -0.05823   -0.08179
 18 O     0.00801   -0.02021   -0.01623
 19 Mo   -0.01193   -0.01635    0.09769
 20 Mo    0.02248   -0.16363   -0.17494
 21 O     0.01075   -0.01100   -0.10324
 22 O     0.01077    0.01755   -0.06053
 23 O     0.02776    0.00293   -0.12420
 24 O     0.00026    0.00202    0.78086
 25 Mo    0.00048   -0.01815   -3.10463
 26 Mo   -0.00004   -0.00317    2.36525
 27 O     2.47337   -0.00021   -0.42776
 28 O    -2.47304   -0.00068   -0.42794
 29 O    -0.00009    0.02813    2.36899
 30 O    -0.00020   -0.01283   -3.02030
 31 Mo    0.00072    0.23174    0.08908
 32 Mo    0.00094   -0.02248   -0.37586
 33 O     2.62674   -0.01764   -0.24190
 34 O    -2.62790   -0.01950   -0.24589
 35 O    -0.00242    0.07300    2.22331
 36 O     0.00352   -0.00425    0.03052
 37 Mo    0.01080    0.11944    0.13137
 38 Mo   -0.00919   -0.00724   -0.01079
 39 O    -0.01154   -0.02388   -0.00293
 40 O     0.00883   -0.02640   -0.00130
 41 O    -0.01849   -0.22485    0.49568
 42 O    -0.00027   -0.01824   -0.01162
 43 Mo    0.03901   -0.01707    0.11995
 44 Mo    0.00953   -0.34065    1.11199
 45 O    -0.20414    0.10246    0.03389
 46 O     0.10202    0.07637    0.09928
 47 O     0.02500    0.06782   -0.15041
 48 O     0.00057    0.00457    0.78054
 49 Mo   -0.00173   -0.01096   -3.10076
 50 Mo   -0.00010    0.00100    2.35356
 51 O     2.46379   -0.00022   -0.42767
 52 O    -2.46336    0.00007   -0.42737
 53 O     0.00047    0.02521    2.37481
 54 O    -0.00050    0.01077   -3.01597
 55 Mo    0.00430   -0.02612    0.28515
 56 Mo   -0.00111   -0.06862   -0.21961
 57 O     2.61436    0.02622   -0.25570
 58 O    -2.61986    0.02659   -0.26129
 59 O    -0.00297   -0.03614    2.41823
 60 O     0.00239   -0.02120    0.06605
 61 Mo   -0.02297    0.13676   -0.06787
 62 Mo   -0.00956   -0.03102    0.00645
 63 O    -0.01679    0.01335    0.00646
 64 O     0.02283    0.01252    0.00239
 65 O     0.00103   -0.03156    0.02916
 66 O    -0.00141    0.00380   -0.02564
 67 Mo    0.03290    0.04824    0.33718
 68 Mo   -0.03096    0.01646    0.24034
 69 O    -0.15229   -0.28983    0.30293
 70 O     0.10242   -0.21312    0.16640
 71 O    -0.00274   -0.04829   -0.17475
 72 N     0.00669   -0.08196    0.28346
 73 N    -0.03360   -0.46671    0.10558
 74 O    -0.21172    0.93568   -1.80814
 75 H     0.20483    0.40848   -0.86737

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O    H                 
                 N O               
          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      3.548004    1.270226   24.684495    ( 0.0000,  0.0000,  0.0000)
  73 N      3.662851    1.201566   25.782614    ( 0.0000,  0.0000,  0.0000)
  74 O      3.556709    3.790935   25.094263    ( 0.0000,  0.0000,  0.0000)
  75 H      2.813078    3.589330   25.715910    ( 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  23:50:46  -3.15   +inf  -639.459152    3      1      
iter:   2  23:53:13  -3.91  -3.46  -639.461531    3      1      
iter:   3  23:55:37  -4.31  -2.96  -639.458692    3      1      
iter:   4  23:58:04  -4.71  -3.58  -639.455202    3      1      
iter:   5  00:00:31  -4.92  -3.79  -639.457541    3      1      
iter:   6  00:02:55  -4.94  -3.73  -639.455999    3      1      
iter:   7  00:05:22  -5.04  -4.06  -639.456913    2      1      
iter:   8  00:07:48  -5.42  -3.85  -639.455303    2      1      
iter:   9  00:10:13  -5.93  -4.30  -639.455303    2      1      
iter:  10  00:12:40  -6.41  -4.45  -639.455712    2      1      
iter:  11  00:15:06  -6.20  -4.25  -639.455061    2      1      
iter:  12  00:17:32  -6.62  -4.36  -639.455341    2      1      
iter:  13  00:20:00  -6.66  -4.69  -639.455636    2      1      
iter:  14  00:22:24  -6.78  -4.57  -639.455141    2      1      
iter:  15  00:24:51  -6.96  -4.53  -639.455609    2      1      
iter:  16  00:27:18  -7.54  -4.68  -639.455475    2      1      

Converged after 16 iterations.

Dipole moment: (-56.407794, -48.092933, -0.459099) |e|*Ang

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

Kinetic:       +209.319447
Potential:     -421.117044
External:        +0.000000
XC:            -440.031319
Entropy (-ST):   -1.301980
Local:          +13.024432
--------------------------
Free energy:   -640.106464
Extrapolated:  -639.455475

Fermi level: -5.30192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.21206    0.06430
  0   319     -5.20175    0.05969
  0   320     -5.17199    0.04762
  0   321     -5.07944    0.02168

  1   318     -5.43125    0.34876
  1   319     -5.40165    0.32468
  1   320     -5.36350    0.28856
  1   321     -5.34839    0.27295



Forces in eV/Ang:
  0 O    -0.00097    0.00290    0.78115
  1 Mo    0.00069   -0.01067   -3.09098
  2 Mo   -0.00004    0.00242    2.36564
  3 O     2.46957    0.00069   -0.42509
  4 O    -2.46982    0.00074   -0.42482
  5 O     0.00045    0.00962    2.38614
  6 O    -0.00032    0.00511   -3.04829
  7 Mo    0.00143   -0.17753    0.00783
  8 Mo   -0.00574    0.04108   -0.46592
  9 O     2.59694    0.03150   -0.19312
 10 O    -2.59723    0.03086   -0.19545
 11 O     0.00063   -0.00048    2.29336
 12 O    -0.00214    0.00158    0.01218
 13 Mo    0.01521   -0.03247   -0.01814
 14 Mo   -0.01254    0.02751    0.01100
 15 O     0.01527    0.00218   -0.01586
 16 O    -0.00301    0.00324   -0.00820
 17 O    -0.00823   -0.05792   -0.08852
 18 O     0.00791   -0.02029   -0.01730
 19 Mo   -0.01203   -0.01716    0.09972
 20 Mo    0.01693   -0.15710   -0.17225
 21 O     0.01124   -0.01096   -0.10131
 22 O     0.01119    0.01751   -0.05891
 23 O     0.02723    0.00237   -0.12307
 24 O     0.00025    0.00205    0.78120
 25 Mo    0.00053   -0.01827   -3.10507
 26 Mo   -0.00005   -0.00323    2.36433
 27 O     2.47290   -0.00020   -0.42809
 28 O    -2.47256   -0.00069   -0.42828
 29 O    -0.00011    0.02817    2.36845
 30 O    -0.00021   -0.01283   -3.02032
 31 Mo    0.00071    0.23180    0.08813
 32 Mo    0.00094   -0.02240   -0.37680
 33 O     2.62626   -0.01767   -0.24231
 34 O    -2.62738   -0.01945   -0.24629
 35 O    -0.00241    0.07301    2.22271
 36 O     0.00355   -0.00433    0.03034
 37 Mo    0.01111    0.11836    0.13095
 38 Mo   -0.00919   -0.00717   -0.01179
 39 O    -0.01156   -0.02388   -0.00382
 40 O     0.00888   -0.02648   -0.00216
 41 O    -0.01781   -0.22527    0.49471
 42 O    -0.00043   -0.01819   -0.01177
 43 Mo    0.04141   -0.01544    0.12027
 44 Mo    0.00127   -0.34039    1.09994
 45 O    -0.20072    0.10451    0.04087
 46 O     0.09728    0.07792    0.10362
 47 O     0.02360    0.06717   -0.14945
 48 O     0.00062    0.00454    0.78092
 49 Mo   -0.00176   -0.01100   -3.10124
 50 Mo   -0.00009    0.00102    2.35265
 51 O     2.46330   -0.00021   -0.42801
 52 O    -2.46287    0.00006   -0.42772
 53 O     0.00048    0.02517    2.37418
 54 O    -0.00053    0.01072   -3.01598
 55 Mo    0.00432   -0.02610    0.28421
 56 Mo   -0.00108   -0.06872   -0.22015
 57 O     2.61390    0.02614   -0.25616
 58 O    -2.61945    0.02659   -0.26173
 59 O    -0.00293   -0.03619    2.41772
 60 O     0.00253   -0.02128    0.06525
 61 Mo   -0.02353    0.13699   -0.06814
 62 Mo   -0.00965   -0.03122    0.00503
 63 O    -0.01664    0.01345    0.00591
 64 O     0.02275    0.01254    0.00180
 65 O     0.00108   -0.03125    0.02766
 66 O    -0.00169    0.00403   -0.02527
 67 Mo    0.03534    0.04907    0.33918
 68 Mo   -0.03325    0.01494    0.24588
 69 O    -0.15192   -0.29116    0.30674
 70 O     0.10052   -0.21076    0.16498
 71 O    -0.00321   -0.04821   -0.17526
 72 N    -0.02999   -0.07346    0.05539
 73 N     0.01582   -0.47590    0.34149
 74 O    -0.23589    0.93794   -1.74242
 75 H     0.23962    0.42265   -0.88850

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O    H                 
                 N O               
          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      3.546774    1.270844   24.682792    ( 0.0000,  0.0000,  0.0000)
  73 N      3.665463    1.202461   25.782925    ( 0.0000,  0.0000,  0.0000)
  74 O      3.554666    3.793151   25.097772    ( 0.0000,  0.0000,  0.0000)
  75 H      2.810239    3.589357   25.716607    ( 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  00:38:24  -3.99   +inf  -639.449299    3      1      
iter:   2  00:40:50  -4.14  -3.34  -639.528912    3      1      
iter:   3  00:43:16  -4.43  -2.73  -639.449761    3      1      
iter:   4  00:45:39  -4.98  -3.65  -639.450996    3      1      
iter:   5  00:48:05  -5.27  -3.96  -639.449090    3      1      
iter:   6  00:50:31  -5.33  -3.95  -639.449346    3      1      
iter:   7  00:52:55  -5.24  -4.15  -639.448934    2      1      
iter:   8  00:55:21  -5.77  -4.05  -639.449628    2      1      
iter:   9  00:57:48  -6.37  -4.55  -639.449789    2      1      
iter:  10  01:00:15  -6.57  -4.68  -639.449396    2      1      
iter:  11  01:02:38  -6.45  -4.38  -639.449904    2      1      
iter:  12  01:05:05  -6.80  -4.63  -639.449561    2      1      
iter:  13  01:07:31  -7.01  -4.73  -639.449818    2      1      
iter:  14  01:09:55  -7.28  -4.80  -639.449711    2      1      
iter:  15  01:12:21  -7.87  -5.17  -639.449757    2      1      

Converged after 15 iterations.

Dipole moment: (-56.407908, -48.090270, -0.464089) |e|*Ang

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

Kinetic:       +208.991082
Potential:     -420.855735
External:        +0.000000
XC:            -439.959272
Entropy (-ST):   -1.302233
Local:          +13.025284
--------------------------
Free energy:   -640.100873
Extrapolated:  -639.449757

Fermi level: -5.30652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.21666    0.06430
  0   319     -5.20637    0.05970
  0   320     -5.17675    0.04768
  0   321     -5.08403    0.02167

  1   318     -5.43586    0.34876
  1   319     -5.40640    0.32481
  1   320     -5.36801    0.28847
  1   321     -5.35316    0.27313



Forces in eV/Ang:
  0 O    -0.00096    0.00290    0.78148
  1 Mo    0.00068   -0.01063   -3.09103
  2 Mo   -0.00004    0.00242    2.36647
  3 O     2.46974    0.00069   -0.42484
  4 O    -2.46998    0.00074   -0.42457
  5 O     0.00043    0.00960    2.38621
  6 O    -0.00033    0.00510   -3.04846
  7 Mo    0.00144   -0.17749    0.00798
  8 Mo   -0.00565    0.04109   -0.46585
  9 O     2.59714    0.03150   -0.19319
 10 O    -2.59746    0.03083   -0.19552
 11 O     0.00063   -0.00050    2.29346
 12 O    -0.00218    0.00154    0.01215
 13 Mo    0.01494   -0.03208   -0.01714
 14 Mo   -0.01257    0.02748    0.01104
 15 O     0.01531    0.00204   -0.01593
 16 O    -0.00294    0.00317   -0.00825
 17 O    -0.00687   -0.05809   -0.09355
 18 O     0.00799   -0.02023   -0.01690
 19 Mo   -0.01167   -0.01709    0.10115
 20 Mo    0.01288   -0.15652   -0.16617
 21 O     0.01250   -0.01276   -0.10508
 22 O     0.00966    0.01568   -0.06346
 23 O     0.02773    0.00199   -0.12495
 24 O     0.00024    0.00205    0.78156
 25 Mo    0.00054   -0.01833   -3.10513
 26 Mo   -0.00004   -0.00324    2.36515
 27 O     2.47307   -0.00021   -0.42785
 28 O    -2.47273   -0.00070   -0.42805
 29 O    -0.00011    0.02819    2.36853
 30 O    -0.00022   -0.01285   -3.02045
 31 Mo    0.00071    0.23176    0.08826
 32 Mo    0.00089   -0.02236   -0.37674
 33 O     2.62646   -0.01767   -0.24238
 34 O    -2.62759   -0.01940   -0.24635
 35 O    -0.00241    0.07300    2.22298
 36 O     0.00356   -0.00417    0.03031
 37 Mo    0.01094    0.11764    0.13203
 38 Mo   -0.00922   -0.00718   -0.01168
 39 O    -0.01161   -0.02371   -0.00390
 40 O     0.00897   -0.02642   -0.00224
 41 O    -0.01762   -0.22551    0.49647
 42 O    -0.00051   -0.01796   -0.01233
 43 Mo    0.04298   -0.01584    0.12012
 44 Mo   -0.00084   -0.33889    1.08975
 45 O    -0.19974    0.10668    0.03845
 46 O     0.09510    0.08018    0.10046
 47 O     0.02366    0.06792   -0.15118
 48 O     0.00063    0.00454    0.78128
 49 Mo   -0.00176   -0.01100   -3.10130
 50 Mo   -0.00009    0.00102    2.35347
 51 O     2.46345   -0.00020   -0.42777
 52 O    -2.46303    0.00007   -0.42748
 53 O     0.00048    0.02518    2.37424
 54 O    -0.00054    0.01075   -3.01613
 55 Mo    0.00433   -0.02608    0.28429
 56 Mo   -0.00104   -0.06878   -0.22003
 57 O     2.61410    0.02613   -0.25623
 58 O    -2.61964    0.02659   -0.26178
 59 O    -0.00291   -0.03618    2.41800
 60 O     0.00257   -0.02141    0.06492
 61 Mo   -0.02368    0.13702   -0.06773
 62 Mo   -0.00972   -0.03123    0.00518
 63 O    -0.01673    0.01352    0.00581
 64 O     0.02291    0.01257    0.00167
 65 O     0.00109   -0.03112    0.02897
 66 O    -0.00180    0.00395   -0.02581
 67 Mo    0.03644    0.04971    0.34121
 68 Mo   -0.03397    0.01635    0.24633
 69 O    -0.15246   -0.29169    0.30577
 70 O     0.10033   -0.20997    0.16226
 71 O    -0.00296   -0.04940   -0.17752
 72 N     0.01604   -0.07914    0.37081
 73 N     0.01021   -0.44208    0.01384
 74 O    -0.18990    0.94124   -1.76876
 75 H     0.21667    0.41476   -0.86532

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O    H                 
                 N O               
          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      3.545958    1.271365   24.682374    ( 0.0000,  0.0000,  0.0000)
  73 N      3.667964    1.203003   25.782328    ( 0.0000,  0.0000,  0.0000)
  74 O      3.553251    3.795301   25.100853    ( 0.0000,  0.0000,  0.0000)
  75 H      2.807684    3.589641   25.717220    ( 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  01:22:35  -4.23   +inf  -639.443673    3      1      
iter:   2  01:25:01  -4.68  -3.74  -639.468122    3      1      
iter:   3  01:27:29  -4.97  -3.05  -639.444995    3      1      
iter:   4  01:29:52  -5.55  -4.37  -639.445181    2      1      
iter:   5  01:32:18  -5.83  -4.50  -639.445022    2      1      
iter:   6  01:34:45  -6.06  -4.64  -639.445417    2      1      
iter:   7  01:37:11  -6.14  -4.52  -639.445092    2      1      
iter:   8  01:39:30  -6.55  -4.87  -639.445216    2      1      
iter:   9  01:41:41  -6.98  -4.99  -639.445160    2      1      
iter:  10  01:44:08  -7.21  -5.18  -639.445112    2      1      
iter:  11  01:46:35  -7.76  -5.06  -639.445232    2      1      

Converged after 11 iterations.

Dipole moment: (-56.407937, -48.089724, -0.466614) |e|*Ang

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

Kinetic:       +208.966767
Potential:     -420.834433
External:        +0.000000
XC:            -439.951220
Entropy (-ST):   -1.302179
Local:          +13.024743
--------------------------
Free energy:   -640.096322
Extrapolated:  -639.445232

Fermi level: -5.30906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.21918    0.06429
  0   319     -5.20887    0.05968
  0   320     -5.17923    0.04766
  0   321     -5.08653    0.02167

  1   318     -5.43837    0.34874
  1   319     -5.40882    0.32471
  1   320     -5.37060    0.28852
  1   321     -5.35584    0.27327



Forces in eV/Ang:
  0 O    -0.00096    0.00290    0.78143
  1 Mo    0.00067   -0.01058   -3.09112
  2 Mo   -0.00004    0.00243    2.36646
  3 O     2.46962    0.00069   -0.42472
  4 O    -2.46986    0.00074   -0.42445
  5 O     0.00042    0.00961    2.38629
  6 O    -0.00033    0.00511   -3.04818
  7 Mo    0.00145   -0.17749    0.00804
  8 Mo   -0.00560    0.04102   -0.46569
  9 O     2.59696    0.03152   -0.19306
 10 O    -2.59731    0.03083   -0.19537
 11 O     0.00064   -0.00052    2.29338
 12 O    -0.00220    0.00170    0.01218
 13 Mo    0.01463   -0.03201   -0.01703
 14 Mo   -0.01256    0.02749    0.01105
 15 O     0.01528    0.00199   -0.01611
 16 O    -0.00284    0.00319   -0.00840
 17 O    -0.00582   -0.05805   -0.09556
 18 O     0.00801   -0.02025   -0.01763
 19 Mo   -0.01140   -0.01730    0.10163
 20 Mo    0.00890   -0.15387   -0.16250
 21 O     0.01248   -0.01262   -0.10451
 22 O     0.00946    0.01523   -0.06396
 23 O     0.02789    0.00189   -0.12548
 24 O     0.00024    0.00206    0.78152
 25 Mo    0.00055   -0.01836   -3.10522
 26 Mo   -0.00004   -0.00325    2.36514
 27 O     2.47295   -0.00021   -0.42771
 28 O    -2.47261   -0.00070   -0.42792
 29 O    -0.00011    0.02821    2.36860
 30 O    -0.00023   -0.01287   -3.02018
 31 Mo    0.00072    0.23176    0.08832
 32 Mo    0.00085   -0.02235   -0.37663
 33 O     2.62628   -0.01769   -0.24222
 34 O    -2.62742   -0.01938   -0.24619
 35 O    -0.00240    0.07298    2.22280
 36 O     0.00356   -0.00420    0.03034
 37 Mo    0.01080    0.11736    0.13219
 38 Mo   -0.00920   -0.00721   -0.01157
 39 O    -0.01166   -0.02367   -0.00410
 40 O     0.00904   -0.02646   -0.00243
 41 O    -0.01748   -0.22564    0.49579
 42 O    -0.00058   -0.01791   -0.01257
 43 Mo    0.04419   -0.01518    0.12050
 44 Mo   -0.00301   -0.33774    1.08503
 45 O    -0.19947    0.10721    0.04116
 46 O     0.09377    0.08121    0.10205
 47 O     0.02336    0.06760   -0.15111
 48 O     0.00065    0.00454    0.78125
 49 Mo   -0.00175   -0.01100   -3.10140
 50 Mo   -0.00009    0.00102    2.35347
 51 O     2.46333   -0.00019   -0.42765
 52 O    -2.46292    0.00007   -0.42735
 53 O     0.00047    0.02517    2.37430
 54 O    -0.00055    0.01076   -3.01585
 55 Mo    0.00435   -0.02606    0.28431
 56 Mo   -0.00103   -0.06877   -0.21978
 57 O     2.61395    0.02612   -0.25611
 58 O    -2.61947    0.02659   -0.26163
 59 O    -0.00289   -0.03617    2.41787
 60 O     0.00262   -0.02142    0.06490
 61 Mo   -0.02383    0.13692   -0.06741
 62 Mo   -0.00972   -0.03121    0.00512
 63 O    -0.01672    0.01358    0.00573
 64 O     0.02296    0.01259    0.00156
 65 O     0.00106   -0.03093    0.02845
 66 O    -0.00187    0.00400   -0.02597
 67 Mo    0.03716    0.04975    0.34221
 68 Mo   -0.03471    0.01570    0.24700
 69 O    -0.15213   -0.29208    0.30669
 70 O     0.09956   -0.20927    0.16157
 71 O    -0.00299   -0.04923   -0.17809
 72 N     0.02180   -0.07185    0.38993
 73 N     0.01085   -0.43840   -0.00238
 74 O    -0.17758    0.93584   -1.77820
 75 H     0.20718    0.41321   -0.85456

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      3.541961    1.274815   24.680538    ( 0.0000,  0.0000,  0.0000)
  73 N      3.682107    1.206568   25.778122    ( 0.0000,  0.0000,  0.0000)
  74 O      3.545512    3.806746   25.117765    ( 0.0000,  0.0000,  0.0000)
  75 H      2.792684    3.590703   25.721207    ( 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  01:57:51  -2.75   +inf  -639.420125    3      1      
iter:   2  02:00:17  -3.25  -3.04  -639.753398    3      1      
iter:   3  02:02:44  -3.64  -2.37  -639.417023    3      1      
iter:   4  02:05:10  -4.13  -3.42  -639.417979    3      1      
iter:   5  02:07:36  -4.50  -3.74  -639.418653    3      1      
iter:   6  02:10:05  -4.55  -3.89  -639.417749    3      1      
iter:   7  02:12:31  -4.81  -4.10  -639.418162    3      1      
iter:   8  02:14:58  -5.21  -4.11  -639.417135    2      1      
iter:   9  02:17:25  -5.54  -4.07  -639.418061    2      1      
iter:  10  02:19:49  -5.89  -4.35  -639.417862    2      1      
iter:  11  02:22:16  -6.27  -4.64  -639.417549    2      1      
iter:  12  02:24:42  -6.61  -4.43  -639.417861    2      1      
iter:  13  02:27:08  -6.73  -4.63  -639.417862    2      1      
iter:  14  02:29:35  -6.78  -4.77  -639.417647    2      1      
iter:  15  02:32:01  -7.09  -4.62  -639.417936    2      1      
iter:  16  02:34:29  -7.23  -4.87  -639.417956    2      1      
iter:  17  02:36:55  -7.45  -4.86  -639.417816    2      1      

Converged after 17 iterations.

Dipole moment: (-56.408431, -48.085489, -0.482345) |e|*Ang

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

Kinetic:       +208.923940
Potential:     -420.796186
External:        +0.000000
XC:            -439.919355
Entropy (-ST):   -1.302538
Local:          +13.025054
--------------------------
Free energy:   -640.069085
Extrapolated:  -639.417816

Fermi level: -5.32416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.23433    0.06431
  0   319     -5.22402    0.05971
  0   320     -5.19450    0.04772
  0   321     -5.10156    0.02165

  1   318     -5.45342    0.34871
  1   319     -5.42407    0.32484
  1   320     -5.38563    0.28846
  1   321     -5.37165    0.27403



Forces in eV/Ang:
  0 O    -0.00095    0.00291    0.78161
  1 Mo    0.00063   -0.01036   -3.09205
  2 Mo   -0.00006    0.00246    2.36561
  3 O     2.46965    0.00071   -0.42508
  4 O    -2.46990    0.00075   -0.42483
  5 O     0.00038    0.00955    2.38636
  6 O    -0.00036    0.00512   -3.04855
  7 Mo    0.00148   -0.17746    0.00830
  8 Mo   -0.00527    0.04094   -0.46555
  9 O     2.59708    0.03161   -0.19287
 10 O    -2.59755    0.03082   -0.19519
 11 O     0.00066   -0.00055    2.29352
 12 O    -0.00217    0.00207    0.01218
 13 Mo    0.01334   -0.03249   -0.01615
 14 Mo   -0.01273    0.02767    0.01132
 15 O     0.01545    0.00175   -0.01625
 16 O    -0.00256    0.00326   -0.00839
 17 O    -0.00007   -0.05829   -0.10081
 18 O     0.00803   -0.02013   -0.01785
 19 Mo   -0.01043   -0.01762    0.10605
 20 Mo   -0.01029   -0.14251   -0.15789
 21 O     0.01166   -0.01247   -0.10218
 22 O     0.00949    0.01385   -0.06705
 23 O     0.02811    0.00089   -0.12594
 24 O     0.00020    0.00210    0.78178
 25 Mo    0.00061   -0.01860   -3.10617
 26 Mo   -0.00003   -0.00330    2.36429
 27 O     2.47303   -0.00022   -0.42805
 28 O    -2.47267   -0.00073   -0.42829
 29 O    -0.00013    0.02829    2.36866
 30 O    -0.00029   -0.01293   -3.02049
 31 Mo    0.00075    0.23177    0.08861
 32 Mo    0.00069   -0.02225   -0.37656
 33 O     2.62641   -0.01777   -0.24197
 34 O    -2.62757   -0.01921   -0.24592
 35 O    -0.00238    0.07292    2.22304
 36 O     0.00356   -0.00433    0.03100
 37 Mo    0.01044    0.11549    0.13425
 38 Mo   -0.00933   -0.00741   -0.01097
 39 O    -0.01191   -0.02341   -0.00420
 40 O     0.00943   -0.02674   -0.00240
 41 O    -0.01716   -0.22748    0.49737
 42 O    -0.00094   -0.01802   -0.01336
 43 Mo    0.05050   -0.01514    0.12054
 44 Mo   -0.01303   -0.32272    1.04572
 45 O    -0.19536    0.11042    0.04597
 46 O     0.08360    0.08681    0.10328
 47 O     0.02358    0.06884   -0.15000
 48 O     0.00071    0.00450    0.78156
 49 Mo   -0.00173   -0.01102   -3.10241
 50 Mo   -0.00008    0.00102    2.35261
 51 O     2.46335   -0.00016   -0.42801
 52 O    -2.46296    0.00008   -0.42771
 53 O     0.00047    0.02516    2.37414
 54 O    -0.00060    0.01079   -3.01618
 55 Mo    0.00440   -0.02599    0.28452
 56 Mo   -0.00093   -0.06888   -0.21921
 57 O     2.61415    0.02602   -0.25598
 58 O    -2.61965    0.02656   -0.26137
 59 O    -0.00281   -0.03615    2.41819
 60 O     0.00288   -0.02156    0.06408
 61 Mo   -0.02420    0.13764   -0.06526
 62 Mo   -0.01001   -0.03135    0.00502
 63 O    -0.01680    0.01386    0.00568
 64 O     0.02337    0.01283    0.00136
 65 O     0.00112   -0.03002    0.02918
 66 O    -0.00247    0.00468   -0.02616
 67 Mo    0.04136    0.05207    0.35023
 68 Mo   -0.03786    0.01189    0.25277
 69 O    -0.15390   -0.29371    0.31099
 70 O     0.09859   -0.20624    0.15885
 71 O    -0.00317   -0.05216   -0.18047
 72 N     0.05838   -0.06206    0.36243
 73 N    -0.01181   -0.44064    0.01404
 74 O    -0.21375    0.87231   -1.78892
 75 H     0.21128    0.40977   -0.83345

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      3.542438    1.276987   24.679689    ( 0.0000,  0.0000,  0.0000)
  73 N      3.688799    1.208905   25.775621    ( 0.0000,  0.0000,  0.0000)
  74 O      3.540864    3.810577   25.125347    ( 0.0000,  0.0000,  0.0000)
  75 H      2.785549    3.590545   25.723167    ( 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  02:45:03  -3.44   +inf  -639.402683    3      1      
iter:   2  02:47:25  -4.02  -3.42  -639.454418    3      1      
iter:   3  02:49:51  -4.32  -2.83  -639.402266    3      1      
iter:   4  02:52:19  -4.79  -3.23  -639.402796    3      1      
iter:   5  02:54:46  -5.25  -3.84  -639.404183    3      1      
iter:   6  02:57:05  -5.39  -4.09  -639.403626    3      1      
iter:   7  02:59:37  -5.44  -4.24  -639.404387    3      1      
iter:   8  03:02:03  -5.63  -4.04  -639.403435    2      1      
iter:   9  03:04:30  -6.00  -4.62  -639.403275    2      1      
iter:  10  03:06:44  -6.32  -4.52  -639.403641    2      1      
iter:  11  03:09:17  -6.62  -4.64  -639.403336    2      1      
iter:  12  03:11:44  -7.04  -4.64  -639.403667    2      1      
iter:  13  03:14:08  -7.02  -4.75  -639.403449    2      1      
iter:  14  03:16:32  -7.34  -4.86  -639.403606    2      1      
iter:  15  03:19:00  -7.91  -4.91  -639.403477    2      1      

Converged after 15 iterations.

Dipole moment: (-56.408208, -48.082100, -0.488353) |e|*Ang

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

Kinetic:       +209.105261
Potential:     -420.938107
External:        +0.000000
XC:            -439.944610
Entropy (-ST):   -1.302670
Local:          +13.025315
--------------------------
Free energy:   -640.054812
Extrapolated:  -639.403477

Fermi level: -5.32982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.24002    0.06433
  0   319     -5.22969    0.05971
  0   320     -5.20014    0.04772
  0   321     -5.10717    0.02164

  1   318     -5.45907    0.34870
  1   319     -5.42971    0.32482
  1   320     -5.39130    0.28846
  1   321     -5.37762    0.27435



Forces in eV/Ang:
  0 O    -0.00096    0.00292    0.78186
  1 Mo    0.00062   -0.01025   -3.09187
  2 Mo   -0.00007    0.00247    2.36586
  3 O     2.46969    0.00070   -0.42497
  4 O    -2.46993    0.00074   -0.42473
  5 O     0.00037    0.00952    2.38638
  6 O    -0.00037    0.00510   -3.04856
  7 Mo    0.00149   -0.17749    0.00824
  8 Mo   -0.00520    0.04090   -0.46569
  9 O     2.59704    0.03163   -0.19279
 10 O    -2.59754    0.03081   -0.19509
 11 O     0.00066   -0.00059    2.29339
 12 O    -0.00222    0.00226    0.01228
 13 Mo    0.01314   -0.03260   -0.01572
 14 Mo   -0.01280    0.02764    0.01198
 15 O     0.01555    0.00171   -0.01604
 16 O    -0.00254    0.00331   -0.00811
 17 O     0.00119   -0.05884   -0.10418
 18 O     0.00795   -0.02033   -0.01812
 19 Mo   -0.01028   -0.01777    0.10666
 20 Mo   -0.01570   -0.13307   -0.15571
 21 O     0.01129   -0.01235   -0.10146
 22 O     0.01006    0.01335   -0.06683
 23 O     0.02788    0.00030   -0.12781
 24 O     0.00019    0.00213    0.78206
 25 Mo    0.00064   -0.01870   -3.10601
 26 Mo   -0.00004   -0.00332    2.36453
 27 O     2.47308   -0.00021   -0.42793
 28 O    -2.47271   -0.00073   -0.42819
 29 O    -0.00013    0.02835    2.36869
 30 O    -0.00030   -0.01293   -3.02051
 31 Mo    0.00074    0.23183    0.08862
 32 Mo    0.00066   -0.02219   -0.37670
 33 O     2.62637   -0.01775   -0.24185
 34 O    -2.62750   -0.01913   -0.24580
 35 O    -0.00238    0.07290    2.22303
 36 O     0.00359   -0.00438    0.03128
 37 Mo    0.01050    0.11471    0.13515
 38 Mo   -0.00934   -0.00736   -0.01034
 39 O    -0.01188   -0.02336   -0.00412
 40 O     0.00945   -0.02679   -0.00231
 41 O    -0.01660   -0.22796    0.49633
 42 O    -0.00109   -0.01789   -0.01369
 43 Mo    0.05234   -0.01483    0.12034
 44 Mo   -0.01869   -0.32241    1.03147
 45 O    -0.19481    0.11265    0.05227
 46 O     0.08190    0.08850    0.10650
 47 O     0.02187    0.06799   -0.15182
 48 O     0.00074    0.00447    0.78186
 49 Mo   -0.00174   -0.01102   -3.10227
 50 Mo   -0.00007    0.00102    2.35286
 51 O     2.46337   -0.00015   -0.42790
 52 O    -2.46299    0.00008   -0.42760
 53 O     0.00047    0.02514    2.37409
 54 O    -0.00062    0.01079   -3.01618
 55 Mo    0.00442   -0.02598    0.28451
 56 Mo   -0.00091   -0.06895   -0.21909
 57 O     2.61408    0.02596   -0.25591
 58 O    -2.61958    0.02654   -0.26128
 59 O    -0.00279   -0.03613    2.41819
 60 O     0.00294   -0.02167    0.06380
 61 Mo   -0.02450    0.13769   -0.06407
 62 Mo   -0.01008   -0.03142    0.00544
 63 O    -0.01680    0.01395    0.00593
 64 O     0.02342    0.01285    0.00158
 65 O     0.00116   -0.02942    0.02955
 66 O    -0.00266    0.00496   -0.02613
 67 Mo    0.04309    0.05277    0.35046
 68 Mo   -0.03970    0.01130    0.25331
 69 O    -0.15386   -0.29487    0.31310
 70 O     0.09729   -0.20435    0.15697
 71 O    -0.00341   -0.05197   -0.18310
 72 N     0.04345   -0.06542    0.25803
 73 N    -0.02113   -0.43037    0.15282
 74 O    -0.17995    0.85866   -1.82008
 75 H     0.18842    0.40230   -0.81236

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      3.545290    1.283112   24.677213    ( 0.0000,  0.0000,  0.0000)
  73 N      3.706558    1.214920   25.770017    ( 0.0000,  0.0000,  0.0000)
  74 O      3.527886    3.819568   25.145518    ( 0.0000,  0.0000,  0.0000)
  75 H      2.764185    3.589752   25.729578    ( 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  03:25:13  -2.61   +inf  -639.363142    3      1      
iter:   2  03:27:44  -3.37  -3.22  -639.447147    3      1      
iter:   3  03:30:12  -3.77  -2.70  -639.368517    3      1      
iter:   4  03:32:38  -4.20  -2.94  -639.362131    3      1      
iter:   5  03:35:05  -4.55  -3.56  -639.364039    3      1      
iter:   6  03:37:12  -4.56  -3.71  -639.361939    3      1      
iter:   7  03:39:41  -4.64  -3.82  -639.363315    3      1      
iter:   8  03:42:07  -5.12  -3.84  -639.361492    2      1      
iter:   9  03:44:33  -5.35  -4.03  -639.362221    2      1      
iter:  10  03:46:59  -5.66  -4.39  -639.362032    2      1      
iter:  11  03:49:14  -6.11  -4.39  -639.361939    2      1      
iter:  12  03:51:46  -6.29  -4.47  -639.362036    2      1      
iter:  13  03:54:11  -6.47  -4.48  -639.362185    2      1      
iter:  14  03:56:37  -7.02  -4.70  -639.361876    2      1      
iter:  15  03:58:58  -6.91  -4.48  -639.362436    2      1      
iter:  16  04:01:25  -7.26  -4.62  -639.362254    2      1      
iter:  17  04:03:51  -7.39  -4.99  -639.362114    2      1      
iter:  18  04:06:17  -7.58  -5.03  -639.362173    2      1      

Converged after 18 iterations.

Dipole moment: (-56.407469, -48.072321, -0.504929) |e|*Ang

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

Kinetic:       +209.242957
Potential:     -421.041086
External:        +0.000000
XC:            -439.939564
Entropy (-ST):   -1.303167
Local:          +13.027103
--------------------------
Free energy:   -640.013756
Extrapolated:  -639.362173

Fermi level: -5.34578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25609    0.06437
  0   319     -5.24565    0.05971
  0   320     -5.21608    0.04770
  0   321     -5.12306    0.02163

  1   318     -5.47503    0.34869
  1   319     -5.44563    0.32478
  1   320     -5.40735    0.28855
  1   321     -5.39438    0.27519



Forces in eV/Ang:
  0 O    -0.00098    0.00294    0.78260
  1 Mo    0.00060   -0.00999   -3.09233
  2 Mo   -0.00008    0.00252    2.36597
  3 O     2.46963    0.00070   -0.42472
  4 O    -2.46988    0.00074   -0.42449
  5 O     0.00035    0.00950    2.38651
  6 O    -0.00038    0.00512   -3.04882
  7 Mo    0.00150   -0.17746    0.00833
  8 Mo   -0.00509    0.04079   -0.46593
  9 O     2.59688    0.03173   -0.19299
 10 O    -2.59742    0.03084   -0.19524
 11 O     0.00067   -0.00064    2.29315
 12 O    -0.00235    0.00279    0.01184
 13 Mo    0.01281   -0.03313   -0.01541
 14 Mo   -0.01287    0.02781    0.01162
 15 O     0.01564    0.00159   -0.01625
 16 O    -0.00233    0.00329   -0.00829
 17 O     0.00333   -0.06028   -0.11127
 18 O     0.00793   -0.02044   -0.01877
 19 Mo   -0.00994   -0.01771    0.11071
 20 Mo   -0.02615   -0.11383   -0.15405
 21 O     0.01122   -0.01272   -0.10287
 22 O     0.01113    0.01319   -0.06852
 23 O     0.02704   -0.00090   -0.12888
 24 O     0.00017    0.00218    0.78291
 25 Mo    0.00070   -0.01899   -3.10651
 26 Mo   -0.00005   -0.00338    2.36464
 27 O     2.47305   -0.00021   -0.42767
 28 O    -2.47266   -0.00074   -0.42795
 29 O    -0.00015    0.02844    2.36877
 30 O    -0.00033   -0.01299   -3.02077
 31 Mo    0.00071    0.23185    0.08875
 32 Mo    0.00063   -0.02205   -0.37698
 33 O     2.62622   -0.01776   -0.24194
 34 O    -2.62730   -0.01903   -0.24588
 35 O    -0.00236    0.07286    2.22304
 36 O     0.00361   -0.00449    0.03157
 37 Mo    0.01076    0.11229    0.13716
 38 Mo   -0.00931   -0.00728   -0.01063
 39 O    -0.01225   -0.02324   -0.00447
 40 O     0.00993   -0.02679   -0.00265
 41 O    -0.01528   -0.22964    0.49875
 42 O    -0.00141   -0.01776   -0.01487
 43 Mo    0.05762   -0.01477    0.11997
 44 Mo   -0.03578   -0.31278    0.97599
 45 O    -0.18956    0.11848    0.05913
 46 O     0.07444    0.09219    0.10764
 47 O     0.02020    0.06736   -0.15137
 48 O     0.00081    0.00441    0.78275
 49 Mo   -0.00177   -0.01101   -3.10283
 50 Mo   -0.00006    0.00102    2.35297
 51 O     2.46329   -0.00012   -0.42765
 52 O    -2.46292    0.00009   -0.42736
 53 O     0.00049    0.02510    2.37397
 54 O    -0.00066    0.01080   -3.01643
 55 Mo    0.00448   -0.02592    0.28463
 56 Mo   -0.00088   -0.06910   -0.21868
 57 O     2.61387    0.02583   -0.25608
 58 O    -2.61945    0.02650   -0.26141
 59 O    -0.00273   -0.03614    2.41826
 60 O     0.00311   -0.02205    0.06257
 61 Mo   -0.02527    0.13854   -0.06240
 62 Mo   -0.01022   -0.03183    0.00440
 63 O    -0.01722    0.01422    0.00567
 64 O     0.02388    0.01298    0.00127
 65 O     0.00129   -0.02801    0.03073
 66 O    -0.00319    0.00565   -0.02637
 67 Mo    0.04893    0.05577    0.35571
 68 Mo   -0.04413    0.00906    0.25703
 69 O    -0.15500   -0.29796    0.31816
 70 O     0.09473   -0.20074    0.15313
 71 O    -0.00403   -0.05357   -0.18650
 72 N     0.04633   -0.07114    0.11743
 73 N    -0.02575   -0.37092    0.34012
 74 O    -0.18808    0.81988   -1.75836
 75 H     0.21746    0.40086   -0.80454

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      3.545063    1.282264   24.678669    ( 0.0000,  0.0000,  0.0000)
  73 N      3.703137    1.211199   25.771323    ( 0.0000,  0.0000,  0.0000)
  74 O      3.527273    3.817747   25.144475    ( 0.0000,  0.0000,  0.0000)
  75 H      2.763801    3.590865   25.729927    ( 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  04:17:01  -4.13   +inf  -639.363258    3      1      
iter:   2  04:19:08  -4.36  -3.53  -639.409518    3      1      
iter:   3  04:21:34  -4.60  -2.87  -639.363422    3      1      
iter:   4  04:24:01  -5.10  -3.57  -639.364418    3      1      
iter:   5  04:26:27  -5.73  -4.24  -639.365081    2      1      
iter:   6  04:28:52  -5.90  -4.46  -639.364833    2      1      
iter:   7  04:31:19  -5.90  -4.64  -639.365072    2      1      
iter:   8  04:33:32  -6.21  -4.54  -639.364738    2      1      
iter:   9  04:36:07  -6.68  -4.93  -639.364711    2      1      
iter:  10  04:38:32  -6.94  -4.89  -639.364939    2      1      
iter:  11  04:40:58  -7.20  -4.82  -639.364721    2      1      
iter:  12  04:43:24  -7.64  -5.00  -639.364864    2      1      

Converged after 12 iterations.

Dipole moment: (-56.407315, -48.077088, -0.503375) |e|*Ang

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

Kinetic:       +209.321101
Potential:     -421.110657
External:        +0.000000
XC:            -439.951534
Entropy (-ST):   -1.303116
Local:          +13.027784
--------------------------
Free energy:   -640.016422
Extrapolated:  -639.364864

Fermi level: -5.34432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25469    0.06440
  0   319     -5.24418    0.05970
  0   320     -5.21444    0.04764
  0   321     -5.12160    0.02163

  1   318     -5.47362    0.34873
  1   319     -5.44411    0.32472
  1   320     -5.40595    0.28861
  1   321     -5.39278    0.27503



Forces in eV/Ang:
  0 O    -0.00098    0.00294    0.78272
  1 Mo    0.00062   -0.01003   -3.09222
  2 Mo   -0.00007    0.00251    2.36561
  3 O     2.46917    0.00070   -0.42493
  4 O    -2.46943    0.00074   -0.42469
  5 O     0.00035    0.00952    2.38606
  6 O    -0.00038    0.00512   -3.04916
  7 Mo    0.00149   -0.17751    0.00780
  8 Mo   -0.00514    0.04081   -0.46636
  9 O     2.59693    0.03170   -0.19312
 10 O    -2.59743    0.03082   -0.19536
 11 O     0.00067   -0.00064    2.29328
 12 O    -0.00233    0.00284    0.01212
 13 Mo    0.01294   -0.03346   -0.01599
 14 Mo   -0.01281    0.02777    0.01183
 15 O     0.01576    0.00171   -0.01623
 16 O    -0.00251    0.00338   -0.00829
 17 O     0.00259   -0.06073   -0.10735
 18 O     0.00791   -0.02037   -0.01891
 19 Mo   -0.00920   -0.01777    0.10934
 20 Mo   -0.02481   -0.11353   -0.15318
 21 O     0.01000   -0.01208   -0.10190
 22 O     0.01223    0.01437   -0.06630
 23 O     0.02814   -0.00083   -0.12903
 24 O     0.00018    0.00217    0.78301
 25 Mo    0.00069   -0.01896   -3.10640
 26 Mo   -0.00005   -0.00337    2.36431
 27 O     2.47260   -0.00021   -0.42788
 28 O    -2.47221   -0.00074   -0.42815
 29 O    -0.00016    0.02842    2.36833
 30 O    -0.00032   -0.01295   -3.02109
 31 Mo    0.00070    0.23189    0.08822
 32 Mo    0.00067   -0.02208   -0.37746
 33 O     2.62628   -0.01772   -0.24208
 34 O    -2.62737   -0.01904   -0.24603
 35 O    -0.00236    0.07286    2.22301
 36 O     0.00363   -0.00462    0.03185
 37 Mo    0.01044    0.11283    0.13651
 38 Mo   -0.00923   -0.00727   -0.01050
 39 O    -0.01195   -0.02339   -0.00442
 40 O     0.00964   -0.02684   -0.00263
 41 O    -0.01502   -0.22940    0.49942
 42 O    -0.00142   -0.01774   -0.01418
 43 Mo    0.05867   -0.01457    0.11956
 44 Mo   -0.03764   -0.31173    0.97321
 45 O    -0.19115    0.11813    0.05982
 46 O     0.07647    0.09015    0.10812
 47 O     0.02042    0.06743   -0.15179
 48 O     0.00079    0.00442    0.78284
 49 Mo   -0.00177   -0.01100   -3.10271
 50 Mo   -0.00006    0.00102    2.35263
 51 O     2.46284   -0.00013   -0.42786
 52 O    -2.46247    0.00009   -0.42756
 53 O     0.00049    0.02510    2.37357
 54 O    -0.00065    0.01079   -3.01676
 55 Mo    0.00447   -0.02593    0.28407
 56 Mo   -0.00089   -0.06906   -0.21923
 57 O     2.61390    0.02584   -0.25621
 58 O    -2.61948    0.02649   -0.26156
 59 O    -0.00274   -0.03612    2.41823
 60 O     0.00308   -0.02200    0.06299
 61 Mo   -0.02537    0.13836   -0.06243
 62 Mo   -0.01016   -0.03175    0.00462
 63 O    -0.01695    0.01418    0.00576
 64 O     0.02360    0.01293    0.00138
 65 O     0.00128   -0.02793    0.03016
 66 O    -0.00313    0.00553   -0.02606
 67 Mo    0.04940    0.05527    0.35423
 68 Mo   -0.04423    0.00894    0.25632
 69 O    -0.15466   -0.29804    0.31851
 70 O     0.09467   -0.20111    0.15404
 71 O    -0.00365   -0.05327   -0.18661
 72 N     0.03855   -0.05787    0.06496
 73 N    -0.01390   -0.39168    0.39810
 74 O    -0.17578    0.83411   -1.76134
 75 H     0.21685    0.39981   -0.80662

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      3.549254    1.284652   24.678543    ( 0.0000,  0.0000,  0.0000)
  73 N      3.706804    1.211950   25.772632    ( 0.0000,  0.0000,  0.0000)
  74 O      3.520710    3.817227   25.150547    ( 0.0000,  0.0000,  0.0000)
  75 H      2.754383    3.590051   25.733031    ( 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  04:58:30  -3.53   +inf  -639.348313    3      1      
iter:   2  05:00:56  -4.23  -3.49  -639.390520    3      1      
iter:   3  05:03:22  -4.62  -2.89  -639.348928    3      1      
iter:   4  05:05:48  -5.21  -3.73  -639.349994    3      1      
iter:   5  05:08:13  -5.36  -4.20  -639.348910    2      1      
iter:   6  05:10:29  -5.35  -3.99  -639.349724    2      1      
iter:   7  05:12:59  -5.78  -4.43  -639.349435    2      1      
iter:   8  05:15:24  -6.03  -4.37  -639.349954    2      1      
iter:   9  05:17:50  -6.30  -4.48  -639.349989    2      1      
iter:  10  05:20:02  -6.59  -4.45  -639.349377    2      1      
iter:  11  05:22:31  -6.89  -4.42  -639.349857    2      1      
iter:  12  05:24:57  -6.94  -4.65  -639.349482    2      1      
iter:  13  05:27:22  -7.38  -4.69  -639.349691    2      1      
iter:  14  05:29:45  -7.56  -4.91  -639.349569    2      1      

Converged after 14 iterations.

Dipole moment: (-56.406430, -48.073296, -0.508506) |e|*Ang

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

Kinetic:       +209.085599
Potential:     -420.915150
External:        +0.000000
XC:            -439.891945
Entropy (-ST):   -1.303889
Local:          +13.023872
--------------------------
Free energy:   -640.001514
Extrapolated:  -639.349569

Fermi level: -5.34880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.25905    0.06435
  0   319     -5.24878    0.05976
  0   320     -5.21937    0.04780
  0   321     -5.12610    0.02163

  1   318     -5.47805    0.34870
  1   319     -5.44886    0.32497
  1   320     -5.41031    0.28849
  1   321     -5.39732    0.27510



Forces in eV/Ang:
  0 O    -0.00101    0.00295    0.78267
  1 Mo    0.00063   -0.00998   -3.09172
  2 Mo   -0.00007    0.00252    2.36701
  3 O     2.47015    0.00070   -0.42452
  4 O    -2.47041    0.00075   -0.42427
  5 O     0.00036    0.00947    2.38687
  6 O    -0.00037    0.00511   -3.04848
  7 Mo    0.00148   -0.17746    0.00882
  8 Mo   -0.00527    0.04087   -0.46573
  9 O     2.59725    0.03170   -0.19281
 10 O    -2.59767    0.03083   -0.19501
 11 O     0.00067   -0.00067    2.29333
 12 O    -0.00244    0.00290    0.01233
 13 Mo    0.01363   -0.03392   -0.01546
 14 Mo   -0.01282    0.02779    0.01231
 15 O     0.01570    0.00178   -0.01594
 16 O    -0.00248    0.00330   -0.00803
 17 O     0.00081   -0.06181   -0.10717
 18 O     0.00769   -0.02037   -0.01876
 19 Mo   -0.00995   -0.01736    0.11082
 20 Mo   -0.02158   -0.10661   -0.14940
 21 O     0.01071   -0.01333   -0.10540
 22 O     0.01331    0.01463   -0.06650
 23 O     0.02728   -0.00105   -0.13160
 24 O     0.00020    0.00219    0.78300
 25 Mo    0.00070   -0.01908   -3.10593
 26 Mo   -0.00006   -0.00338    2.36570
 27 O     2.47357   -0.00021   -0.42747
 28 O    -2.47319   -0.00074   -0.42774
 29 O    -0.00016    0.02846    2.36915
 30 O    -0.00031   -0.01300   -3.02038
 31 Mo    0.00066    0.23184    0.08924
 32 Mo    0.00075   -0.02204   -0.37687
 33 O     2.62658   -0.01767   -0.24172
 34 O    -2.62761   -0.01905   -0.24568
 35 O    -0.00235    0.07283    2.22320
 36 O     0.00366   -0.00468    0.03241
 37 Mo    0.01084    0.11200    0.13809
 38 Mo   -0.00914   -0.00732   -0.00978
 39 O    -0.01207   -0.02350   -0.00425
 40 O     0.00979   -0.02673   -0.00248
 41 O    -0.01424   -0.22938    0.50164
 42 O    -0.00150   -0.01764   -0.01472
 43 Mo    0.05898   -0.01586    0.11933
 44 Mo   -0.04627   -0.31196    0.94979
 45 O    -0.18935    0.12244    0.06120
 46 O     0.07633    0.09042    0.10576
 47 O     0.01832    0.06748   -0.15336
 48 O     0.00081    0.00440    0.78282
 49 Mo   -0.00182   -0.01095   -3.10225
 50 Mo   -0.00005    0.00101    2.35401
 51 O     2.46382   -0.00012   -0.42744
 52 O    -2.46344    0.00009   -0.42715
 53 O     0.00051    0.02511    2.37430
 54 O    -0.00064    0.01084   -3.01602
 55 Mo    0.00449   -0.02590    0.28506
 56 Mo   -0.00092   -0.06916   -0.21849
 57 O     2.61409    0.02581   -0.25584
 58 O    -2.61978    0.02649   -0.26124
 59 O    -0.00273   -0.03608    2.41843
 60 O     0.00305   -0.02210    0.06289
 61 Mo   -0.02587    0.13877   -0.06130
 62 Mo   -0.01019   -0.03179    0.00523
 63 O    -0.01722    0.01434    0.00575
 64 O     0.02373    0.01300    0.00147
 65 O     0.00140   -0.02742    0.03182
 66 O    -0.00325    0.00556   -0.02641
 67 Mo    0.05129    0.05693    0.35519
 68 Mo   -0.04567    0.00955    0.25485
 69 O    -0.15558   -0.29973    0.32062
 70 O     0.09419   -0.19994    0.15284
 71 O    -0.00423   -0.05474   -0.18875
 72 N     0.03333   -0.08575    0.25055
 73 N    -0.03400   -0.38758    0.22323
 74 O    -0.17901    0.81999   -1.74258
 75 H     0.22790    0.39946   -0.81688

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      3.561586    1.290394   24.681696    ( 0.0000,  0.0000,  0.0000)
  73 N      3.713082    1.210030   25.778520    ( 0.0000,  0.0000,  0.0000)
  74 O      3.499562    3.811826   25.167294    ( 0.0000,  0.0000,  0.0000)
  75 H      2.725890    3.587351   25.742136    ( 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  05:38:25  -2.60   +inf  -639.360916    3      1      
iter:   2  05:40:51  -2.97  -2.80  -640.350887    3      1      
iter:   3  05:43:18  -3.48  -2.05  -639.318281    3      1      
iter:   4  05:45:32  -3.67  -2.85  -639.306315    3      1      
iter:   5  05:48:02  -4.18  -3.55  -639.306231    3      1      
iter:   6  05:50:30  -4.41  -3.73  -639.306724    3      1      
iter:   7  05:52:56  -4.57  -3.94  -639.307160    2      1      
iter:   8  05:55:23  -4.92  -3.99  -639.307703    2      1      
iter:   9  05:57:48  -5.29  -3.88  -639.304272    2      1      
iter:  10  06:00:13  -5.46  -3.51  -639.306445    2      1      
iter:  11  06:02:21  -5.73  -4.32  -639.306551    2      1      
iter:  12  06:04:59  -5.95  -4.27  -639.306385    2      1      
iter:  13  06:07:24  -6.21  -4.30  -639.306210    2      1      
iter:  14  06:09:50  -6.26  -4.42  -639.306712    2      1      
iter:  15  06:12:09  -6.54  -4.42  -639.306194    2      1      
iter:  16  06:14:33  -7.02  -4.65  -639.306269    2      1      
iter:  17  06:17:00  -7.27  -4.81  -639.306256    2      1      
iter:  18  06:19:27  -7.08  -4.89  -639.306283    2      1      
iter:  19  06:21:53  -7.43  -4.85  -639.306253    2      1      

Converged after 19 iterations.

Dipole moment: (-56.403405, -48.068470, -0.520032) |e|*Ang

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

Kinetic:       +208.572222
Potential:     -420.481065
External:        +0.000000
XC:            -439.765463
Entropy (-ST):   -1.305180
Local:          +13.020643
--------------------------
Free energy:   -639.958843
Extrapolated:  -639.306253

Fermi level: -5.36020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.27061    0.06442
  0   319     -5.26021    0.05977
  0   320     -5.23065    0.04776
  0   321     -5.13747    0.02163

  1   318     -5.48960    0.34882
  1   319     -5.46024    0.32495
  1   320     -5.42194    0.28873
  1   321     -5.40880    0.27519



Forces in eV/Ang:
  0 O    -0.00109    0.00300    0.78267
  1 Mo    0.00071   -0.00989   -3.09302
  2 Mo   -0.00005    0.00253    2.36530
  3 O     2.46956    0.00070   -0.42489
  4 O    -2.46984    0.00075   -0.42462
  5 O     0.00040    0.00949    2.38676
  6 O    -0.00035    0.00514   -3.04940
  7 Mo    0.00142   -0.17747    0.00866
  8 Mo   -0.00574    0.04094   -0.46622
  9 O     2.59733    0.03171   -0.19279
 10 O    -2.59753    0.03090   -0.19486
 11 O     0.00066   -0.00071    2.29365
 12 O    -0.00271    0.00356    0.01299
 13 Mo    0.01577   -0.03668   -0.01707
 14 Mo   -0.01273    0.02788    0.01258
 15 O     0.01574    0.00220   -0.01541
 16 O    -0.00268    0.00326   -0.00768
 17 O    -0.00545   -0.06542   -0.09977
 18 O     0.00725   -0.02038   -0.01940
 19 Mo   -0.01082   -0.01666    0.11367
 20 Mo   -0.00656   -0.08683   -0.12275
 21 O     0.00888   -0.01349   -0.10689
 22 O     0.01881    0.01869   -0.05877
 23 O     0.02603   -0.00041   -0.13289
 24 O     0.00025    0.00221    0.78304
 25 Mo    0.00071   -0.01934   -3.10733
 26 Mo   -0.00009   -0.00339    2.36403
 27 O     2.47303   -0.00021   -0.42782
 28 O    -2.47263   -0.00074   -0.42808
 29 O    -0.00018    0.02847    2.36904
 30 O    -0.00027   -0.01301   -3.02130
 31 Mo    0.00053    0.23187    0.08909
 32 Mo    0.00106   -0.02203   -0.37749
 33 O     2.62675   -0.01749   -0.24157
 34 O    -2.62764   -0.01916   -0.24558
 35 O    -0.00234    0.07281    2.22352
 36 O     0.00380   -0.00538    0.03427
 37 Mo    0.01161    0.11104    0.13864
 38 Mo   -0.00885   -0.00714   -0.00958
 39 O    -0.01199   -0.02413   -0.00395
 40 O     0.00975   -0.02650   -0.00221
 41 O    -0.01143   -0.22882    0.50964
 42 O    -0.00171   -0.01750   -0.01466
 43 Mo    0.06326   -0.01684    0.12120
 44 Mo   -0.07743   -0.31142    0.88149
 45 O    -0.18674    0.13098    0.07151
 46 O     0.07800    0.08710    0.10664
 47 O     0.01654    0.06607   -0.15013
 48 O     0.00083    0.00434    0.78286
 49 Mo   -0.00195   -0.01081   -3.10365
 50 Mo   -0.00004    0.00100    2.35231
 51 O     2.46326   -0.00010   -0.42778
 52 O    -2.46286    0.00009   -0.42750
 53 O     0.00056    0.02508    2.37406
 54 O    -0.00062    0.01081   -3.01690
 55 Mo    0.00451   -0.02587    0.28493
 56 Mo   -0.00100   -0.06923   -0.21873
 57 O     2.61397    0.02571   -0.25565
 58 O    -2.61991    0.02645   -0.26122
 59 O    -0.00272   -0.03606    2.41876
 60 O     0.00294   -0.02233    0.06336
 61 Mo   -0.02729    0.14029   -0.05986
 62 Mo   -0.01020   -0.03213    0.00502
 63 O    -0.01748    0.01461    0.00598
 64 O     0.02355    0.01299    0.00203
 65 O     0.00180   -0.02625    0.03209
 66 O    -0.00358    0.00597   -0.02623
 67 Mo    0.05942    0.06019    0.35645
 68 Mo   -0.04994    0.01026    0.25717
 69 O    -0.15704   -0.30437    0.33011
 70 O     0.09183   -0.19800    0.15557
 71 O    -0.00486   -0.05628   -0.18975
 72 N     0.09789   -0.12766    0.51144
 73 N    -0.03090   -0.36432   -0.08262
 74 O    -0.21009    0.80262   -1.69660
 75 H     0.25427    0.39635   -0.82346

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      3.576623    1.296342   24.684864    ( 0.0000,  0.0000,  0.0000)
  73 N      3.721491    1.211120   25.782823    ( 0.0000,  0.0000,  0.0000)
  74 O      3.477356    3.805837   25.184280    ( 0.0000,  0.0000,  0.0000)
  75 H      2.697801    3.582328   25.750524    ( 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  06:30:17  -2.56   +inf  -639.267692    3      1      
iter:   2  06:32:42  -3.39  -3.17  -639.319233    3      1      
iter:   3  06:34:53  -3.85  -2.61  -639.262776    3      1      
iter:   4  06:37:20  -4.26  -3.51  -639.259661    3      1      
iter:   5  06:39:55  -4.58  -3.43  -639.261840    3      1      
iter:   6  06:42:20  -4.94  -3.69  -639.259989    2      1      
iter:   7  06:44:46  -4.91  -3.89  -639.263929    2      1      
iter:   8  06:47:11  -4.94  -3.53  -639.260072    2      1      
iter:   9  06:49:24  -5.46  -4.17  -639.260118    2      1      
iter:  10  06:51:50  -5.94  -4.32  -639.260431    2      1      
iter:  11  06:54:23  -5.91  -4.18  -639.260173    2      1      
iter:  12  06:56:49  -6.29  -4.36  -639.259849    2      1      
iter:  13  06:59:16  -6.65  -4.36  -639.260605    2      1      
iter:  14  07:01:24  -7.03  -4.30  -639.260245    2      1      
iter:  15  07:04:00  -6.68  -4.68  -639.259859    2      1      
iter:  16  07:06:33  -7.04  -4.51  -639.260145    2      1      
iter:  17  07:08:59  -7.65  -4.98  -639.260131    2      1      

Converged after 17 iterations.

Dipole moment: (-56.400157, -48.061006, -0.530012) |e|*Ang

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

Kinetic:       +208.420378
Potential:     -420.332664
External:        +0.000000
XC:            -439.720158
Entropy (-ST):   -1.306430
Local:          +13.025528
--------------------------
Free energy:   -639.913346
Extrapolated:  -639.260131

Fermi level: -5.36997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28048    0.06447
  0   319     -5.27001    0.05978
  0   320     -5.24027    0.04771
  0   321     -5.14721    0.02162

  1   318     -5.49946    0.34888
  1   319     -5.46987    0.32483
  1   320     -5.43197    0.28899
  1   321     -5.41875    0.27537



Forces in eV/Ang:
  0 O    -0.00119    0.00304    0.78318
  1 Mo    0.00078   -0.00977   -3.09344
  2 Mo   -0.00003    0.00254    2.36486
  3 O     2.46937    0.00070   -0.42512
  4 O    -2.46967    0.00075   -0.42484
  5 O     0.00046    0.00952    2.38661
  6 O    -0.00034    0.00515   -3.04941
  7 Mo    0.00132   -0.17753    0.00847
  8 Mo   -0.00627    0.04098   -0.46683
  9 O     2.59725    0.03171   -0.19301
 10 O    -2.59717    0.03098   -0.19495
 11 O     0.00063   -0.00078    2.29317
 12 O    -0.00304    0.00439    0.01308
 13 Mo    0.01819   -0.03916   -0.01933
 14 Mo   -0.01269    0.02801    0.01265
 15 O     0.01588    0.00273   -0.01533
 16 O    -0.00306    0.00327   -0.00779
 17 O    -0.01327   -0.06826   -0.09140
 18 O     0.00661   -0.02069   -0.02062
 19 Mo   -0.01337   -0.01604    0.11540
 20 Mo    0.01181   -0.06655   -0.10659
 21 O     0.00879   -0.01290   -0.10989
 22 O     0.02387    0.02331   -0.05294
 23 O     0.02221    0.00011   -0.13316
 24 O     0.00031    0.00224    0.78364
 25 Mo    0.00073   -0.01962   -3.10781
 26 Mo   -0.00013   -0.00343    2.36360
 27 O     2.47286   -0.00020   -0.42805
 28 O    -2.47245   -0.00074   -0.42829
 29 O    -0.00020    0.02850    2.36883
 30 O    -0.00021   -0.01305   -3.02133
 31 Mo    0.00036    0.23194    0.08893
 32 Mo    0.00143   -0.02203   -0.37831
 33 O     2.62666   -0.01728   -0.24166
 34 O    -2.62736   -0.01926   -0.24571
 35 O    -0.00233    0.07278    2.22316
 36 O     0.00396   -0.00608    0.03526
 37 Mo    0.01286    0.11022    0.13862
 38 Mo   -0.00848   -0.00717   -0.00982
 39 O    -0.01186   -0.02481   -0.00409
 40 O     0.00958   -0.02630   -0.00250
 41 O    -0.00839   -0.22915    0.51619
 42 O    -0.00157   -0.01756   -0.01504
 43 Mo    0.06585   -0.01786    0.12139
 44 Mo   -0.10757   -0.31250    0.80953
 45 O    -0.18251    0.13833    0.08123
 46 O     0.07905    0.08320    0.10647
 47 O     0.01288    0.06404   -0.14723
 48 O     0.00087    0.00428    0.78344
 49 Mo   -0.00211   -0.01066   -3.10415
 50 Mo   -0.00003    0.00101    2.35188
 51 O     2.46308   -0.00009   -0.42800
 52 O    -2.46266    0.00009   -0.42773
 53 O     0.00062    0.02503    2.37373
 54 O    -0.00059    0.01083   -3.01688
 55 Mo    0.00450   -0.02584    0.28478
 56 Mo   -0.00108   -0.06933   -0.21901
 57 O     2.61353    0.02557   -0.25567
 58 O    -2.61977    0.02640   -0.26146
 59 O    -0.00273   -0.03603    2.41846
 60 O     0.00290   -0.02257    0.06316
 61 Mo   -0.02877    0.14193   -0.05922
 62 Mo   -0.01020   -0.03230    0.00441
 63 O    -0.01769    0.01480    0.00576
 64 O     0.02328    0.01294    0.00201
 65 O     0.00214   -0.02478    0.03262
 66 O    -0.00377    0.00665   -0.02614
 67 Mo    0.06726    0.06419    0.35629
 68 Mo   -0.05433    0.01005    0.25767
 69 O    -0.15811   -0.30920    0.33924
 70 O     0.08873   -0.19637    0.15713
 71 O    -0.00628   -0.05764   -0.19037
 72 N     0.03751   -0.17521    0.52520
 73 N    -0.04060   -0.35275   -0.19834
 74 O    -0.12279    0.82038   -1.67167
 75 H     0.24353    0.38733   -0.80655

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      3.587241    1.298415   24.686973    ( 0.0000,  0.0000,  0.0000)
  73 N      3.724487    1.213070   25.785092    ( 0.0000,  0.0000,  0.0000)
  74 O      3.465694    3.799197   25.191070    ( 0.0000,  0.0000,  0.0000)
  75 H      2.683328    3.575876   25.754240    ( 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  07:21:46  -3.06   +inf  -639.232339    3      1      
iter:   2  07:24:09  -3.78  -3.41  -639.285084    3      1      
iter:   3  07:26:20  -4.06  -2.83  -639.242917    3      1      
iter:   4  07:28:59  -4.47  -2.91  -639.234779    3      1      
iter:   5  07:31:30  -4.87  -3.53  -639.236225    3      1      
iter:   6  07:33:55  -5.31  -3.88  -639.235055    2      1      
iter:   7  07:36:21  -5.00  -4.04  -639.235369    3      1      
iter:   8  07:38:46  -5.73  -4.11  -639.234028    2      1      
iter:   9  07:40:55  -5.89  -4.03  -639.235113    2      1      
iter:  10  07:43:22  -6.16  -4.49  -639.235133    2      1      
iter:  11  07:45:48  -6.33  -4.50  -639.234767    2      1      
iter:  12  07:48:14  -6.56  -4.41  -639.234798    2      1      
iter:  13  07:50:39  -6.72  -4.56  -639.235146    2      1      
iter:  14  07:52:50  -6.75  -4.67  -639.234781    2      1      
iter:  15  07:55:19  -7.07  -4.65  -639.234992    2      1      
iter:  16  07:57:46  -7.52  -4.96  -639.235003    2      1      

Converged after 16 iterations.

Dipole moment: (-56.397301, -48.056909, -0.533615) |e|*Ang

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

Kinetic:       +208.579979
Potential:     -420.448532
External:        +0.000000
XC:            -439.733063
Entropy (-ST):   -1.306990
Local:          +13.020109
--------------------------
Free energy:   -639.888498
Extrapolated:  -639.235003

Fermi level: -5.37336

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.28385    0.06446
  0   319     -5.27343    0.05979
  0   320     -5.24356    0.04767
  0   321     -5.15061    0.02162

  1   318     -5.50285    0.34888
  1   319     -5.47311    0.32470
  1   320     -5.43554    0.28917
  1   321     -5.42211    0.27534



Forces in eV/Ang:
  0 O    -0.00127    0.00306    0.78364
  1 Mo    0.00084   -0.00972   -3.09310
  2 Mo   -0.00002    0.00254    2.36561
  3 O     2.46921    0.00070   -0.42486
  4 O    -2.46952    0.00075   -0.42456
  5 O     0.00049    0.00955    2.38652
  6 O    -0.00032    0.00517   -3.04939
  7 Mo    0.00128   -0.17753    0.00802
  8 Mo   -0.00667    0.04100   -0.46755
  9 O     2.59708    0.03170   -0.19322
 10 O    -2.59679    0.03104   -0.19508
 11 O     0.00061   -0.00079    2.29294
 12 O    -0.00324    0.00470    0.01307
 13 Mo    0.01997   -0.04061   -0.02106
 14 Mo   -0.01252    0.02815    0.01223
 15 O     0.01588    0.00309   -0.01529
 16 O    -0.00329    0.00320   -0.00797
 17 O    -0.01898   -0.06949   -0.08603
 18 O     0.00646   -0.02066   -0.02088
 19 Mo   -0.01325   -0.01547    0.11480
 20 Mo    0.02611   -0.06147   -0.10090
 21 O     0.00818   -0.01364   -0.11207
 22 O     0.02816    0.02780   -0.04430
 23 O     0.02353   -0.00137   -0.13392
 24 O     0.00036    0.00224    0.78410
 25 Mo    0.00075   -0.01973   -3.10750
 26 Mo   -0.00015   -0.00344    2.36437
 27 O     2.47270   -0.00020   -0.42779
 28 O    -2.47230   -0.00074   -0.42801
 29 O    -0.00020    0.02848    2.36873
 30 O    -0.00018   -0.01307   -3.02131
 31 Mo    0.00028    0.23194    0.08850
 32 Mo    0.00169   -0.02205   -0.37911
 33 O     2.62650   -0.01717   -0.24182
 34 O    -2.62709   -0.01936   -0.24589
 35 O    -0.00233    0.07279    2.22283
 36 O     0.00401   -0.00649    0.03582
 37 Mo    0.01386    0.11067    0.13788
 38 Mo   -0.00824   -0.00720   -0.01027
 39 O    -0.01185   -0.02532   -0.00420
 40 O     0.00951   -0.02617   -0.00270
 41 O    -0.00687   -0.22920    0.52215
 42 O    -0.00187   -0.01770   -0.01455
 43 Mo    0.06783   -0.01820    0.11889
 44 Mo   -0.12376   -0.31707    0.77105
 45 O    -0.18017    0.14221    0.08360
 46 O     0.08115    0.07733    0.10676
 47 O     0.01054    0.06311   -0.14799
 48 O     0.00089    0.00426    0.78389
 49 Mo   -0.00223   -0.01058   -3.10384
 50 Mo   -0.00002    0.00102    2.35265
 51 O     2.46293   -0.00007   -0.42774
 52 O    -2.46249    0.00008   -0.42748
 53 O     0.00067    0.02500    2.37359
 54 O    -0.00057    0.01083   -3.01683
 55 Mo    0.00450   -0.02582    0.28437
 56 Mo   -0.00116   -0.06932   -0.21968
 57 O     2.61318    0.02550   -0.25579
 58 O    -2.61960    0.02639   -0.26172
 59 O    -0.00275   -0.03603    2.41817
 60 O     0.00282   -0.02257    0.06325
 61 Mo   -0.02977    0.14267   -0.05912
 62 Mo   -0.01009   -0.03242    0.00365
 63 O    -0.01784    0.01491    0.00542
 64 O     0.02316    0.01290    0.00189
 65 O     0.00233   -0.02456    0.03164
 66 O    -0.00389    0.00681   -0.02567
 67 Mo    0.07117    0.06503    0.35234
 68 Mo   -0.05679    0.01180    0.25751
 69 O    -0.15777   -0.31177    0.34390
 70 O     0.08745   -0.19487    0.15764
 71 O    -0.00657   -0.05621   -0.19085
 72 N     0.02219   -0.17181    0.44854
 73 N     0.01037   -0.35921   -0.11758
 74 O    -0.11787    0.85240   -1.63951
 75 H     0.25216    0.38662   -0.81450

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      3.600691    1.302065   24.689374    ( 0.0000,  0.0000,  0.0000)
  73 N      3.734866    1.216773   25.785980    ( 0.0000,  0.0000,  0.0000)
  74 O      3.445160    3.794184   25.208226    ( 0.0000,  0.0000,  0.0000)
  75 H      2.656169    3.565437   25.760766    ( 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  08:11:24  -2.61   +inf  -639.221100    3      1      
iter:   2  08:13:50  -2.76  -2.72  -640.498051    4      1      
iter:   3  08:16:12  -3.01  -2.06  -639.355944    3      1      
iter:   4  08:18:18  -3.62  -2.43  -639.211413    3      1      
iter:   5  08:20:39  -4.18  -2.91  -639.195200    3      1      
iter:   6  08:23:19  -4.63  -3.47  -639.191705    2      1      
iter:   7  08:25:44  -4.66  -3.66  -639.188727    2      1      
iter:   8  08:28:10  -5.11  -3.85  -639.189229    3      1      
iter:   9  08:30:36  -4.78  -3.90  -639.188327    3      1      
iter:  10  08:32:53  -5.05  -4.11  -639.187021    2      1      
iter:  11  08:34:59  -5.67  -3.89  -639.190876    2      1      
iter:  12  08:37:34  -5.77  -3.69  -639.187476    2      1      
iter:  13  08:40:00  -5.88  -3.86  -639.187886    2      1      
iter:  14  08:42:27  -6.20  -4.31  -639.188128    2      1      
iter:  15  08:44:54  -6.16  -4.54  -639.187720    2      1      
iter:  16  08:47:04  -6.07  -4.32  -639.188347    2      1      
iter:  17  08:49:39  -6.81  -4.56  -639.188367    2      1      
iter:  18  08:52:18  -6.83  -4.59  -639.188392    2      1      
iter:  19  08:54:47  -7.10  -4.54  -639.188368    2      1      
iter:  20  08:57:14  -7.03  -4.68  -639.188010    2      1      
iter:  21  08:59:37  -8.01  -4.82  -639.188132    2      1      

Converged after 21 iterations.

Dipole moment: (-56.393554, -48.051593, -0.543672) |e|*Ang

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

Kinetic:       +208.880639
Potential:     -420.667024
External:        +0.000000
XC:            -439.766637
Entropy (-ST):   -1.308506
Local:          +13.019142
--------------------------
Free energy:   -639.842384
Extrapolated:  -639.188132

Fermi level: -5.38293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.29357    0.06452
  0   319     -5.28311    0.05984
  0   320     -5.25324    0.04771
  0   321     -5.16021    0.02163

  1   318     -5.51252    0.34895
  1   319     -5.48284    0.32483
  1   320     -5.44527    0.28933
  1   321     -5.43196    0.27563



Forces in eV/Ang:
  0 O    -0.00137    0.00310    0.78407
  1 Mo    0.00089   -0.00959   -3.09361
  2 Mo   -0.00001    0.00256    2.36583
  3 O     2.46913    0.00069   -0.42485
  4 O    -2.46946    0.00075   -0.42454
  5 O     0.00052    0.00954    2.38663
  6 O    -0.00031    0.00519   -3.04982
  7 Mo    0.00122   -0.17751    0.00828
  8 Mo   -0.00708    0.04107   -0.46799
  9 O     2.59746    0.03171   -0.19312
 10 O    -2.59696    0.03112   -0.19490
 11 O     0.00060   -0.00086    2.29354
 12 O    -0.00352    0.00526    0.01379
 13 Mo    0.02173   -0.04299   -0.02212
 14 Mo   -0.01238    0.02834    0.01222
 15 O     0.01591    0.00358   -0.01492
 16 O    -0.00347    0.00324   -0.00783
 17 O    -0.02525   -0.07102   -0.07625
 18 O     0.00623   -0.02065   -0.02159
 19 Mo   -0.01337   -0.01503    0.11668
 20 Mo    0.03792   -0.04736   -0.09912
 21 O     0.00671   -0.01414   -0.11479
 22 O     0.03376    0.03259   -0.03707
 23 O     0.02327   -0.00211   -0.13300
 24 O     0.00040    0.00229    0.78460
 25 Mo    0.00079   -0.02001   -3.10807
 26 Mo   -0.00018   -0.00346    2.36464
 27 O     2.47266   -0.00019   -0.42777
 28 O    -2.47225   -0.00075   -0.42798
 29 O    -0.00022    0.02852    2.36874
 30 O    -0.00015   -0.01308   -3.02171
 31 Mo    0.00019    0.23191    0.08874
 32 Mo    0.00197   -0.02201   -0.37965
 33 O     2.62688   -0.01704   -0.24165
 34 O    -2.62735   -0.01943   -0.24573
 35 O    -0.00232    0.07271    2.22325
 36 O     0.00406   -0.00705    0.03755
 37 Mo    0.01522    0.11083    0.13834
 38 Mo   -0.00800   -0.00717   -0.00998
 39 O    -0.01191   -0.02595   -0.00396
 40 O     0.00945   -0.02614   -0.00256
 41 O    -0.00449   -0.23086    0.52846
 42 O    -0.00212   -0.01778   -0.01444
 43 Mo    0.07181   -0.01864    0.11733
 44 Mo   -0.14789   -0.31793    0.69791
 45 O    -0.17564    0.14898    0.08985
 46 O     0.08020    0.07317    0.10744
 47 O     0.00706    0.06208   -0.14670
 48 O     0.00094    0.00419    0.78438
 49 Mo   -0.00237   -0.01045   -3.10443
 50 Mo   -0.00001    0.00101    2.35288
 51 O     2.46286   -0.00005   -0.42772
 52 O    -2.46240    0.00009   -0.42747
 53 O     0.00072    0.02496    2.37346
 54 O    -0.00055    0.01079   -3.01721
 55 Mo    0.00453   -0.02575    0.28454
 56 Mo   -0.00126   -0.06942   -0.21982
 57 O     2.61329    0.02536   -0.25559
 58 O    -2.61996    0.02636   -0.26167
 59 O    -0.00274   -0.03594    2.41875
 60 O     0.00279   -0.02271    0.06372
 61 Mo   -0.03099    0.14442   -0.05780
 62 Mo   -0.01005   -0.03274    0.00326
 63 O    -0.01810    0.01519    0.00548
 64 O     0.02304    0.01297    0.00212
 65 O     0.00262   -0.02340    0.03278
 66 O    -0.00417    0.00742   -0.02507
 67 Mo    0.07789    0.06820    0.35190
 68 Mo   -0.06116    0.01167    0.25582
 69 O    -0.15880   -0.31630    0.35287
 70 O     0.08548   -0.19269    0.15905
 71 O    -0.00730   -0.05702   -0.19215
 72 N     0.01099   -0.15142    0.27047
 73 N     0.04751   -0.39225    0.13490
 74 O    -0.18337    0.86308   -1.62693
 75 H     0.28214    0.39736   -0.81582

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      3.613773    1.305466   24.691869    ( 0.0000,  0.0000,  0.0000)
  73 N      3.744882    1.219488   25.787919    ( 0.0000,  0.0000,  0.0000)
  74 O      3.423686    3.788992   25.225392    ( 0.0000,  0.0000,  0.0000)
  75 H      2.629470    3.554584   25.767113    ( 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  09:05:10  -2.61   +inf  -639.143647    3      1      
iter:   2  09:07:35  -3.14  -2.99  -639.456447    4      1      
iter:   3  09:10:01  -3.31  -2.39  -639.325597    3      1      
iter:   4  09:12:29  -3.76  -2.40  -639.150433    3      1      
iter:   5  09:14:44  -4.22  -3.07  -639.145872    3      1      
iter:   6  09:17:05  -4.85  -3.58  -639.143084    2      1      
iter:   7  09:19:46  -4.82  -3.77  -639.140259    2      1      
iter:   8  09:22:12  -5.16  -3.89  -639.141768    3      1      
iter:   9  09:24:38  -4.92  -4.03  -639.142275    3      1      
iter:  10  09:27:04  -5.04  -3.95  -639.140214    2      1      
iter:  11  09:29:16  -5.84  -3.98  -639.141460    3      1      
iter:  12  09:31:32  -5.87  -3.98  -639.141809    2      1      
iter:  13  09:34:12  -5.86  -4.06  -639.140877    3      1      
iter:  14  09:36:50  -6.34  -4.33  -639.141226    2      1      
iter:  15  09:39:17  -6.27  -4.60  -639.140517    2      1      
iter:  16  09:41:44  -6.41  -4.24  -639.140902    2      1      
iter:  17  09:44:11  -6.71  -4.57  -639.141236    2      1      
iter:  18  09:46:19  -7.39  -4.82  -639.141345    2      1      
iter:  19  09:48:49  -7.33  -4.78  -639.141141    2      1      
iter:  20  09:51:22  -7.58  -5.24  -639.141199    2      1      

Converged after 20 iterations.

Dipole moment: (-56.389591, -48.046840, -0.554462) |e|*Ang

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

Kinetic:       +209.019226
Potential:     -420.751585
External:        +0.000000
XC:            -439.772503
Entropy (-ST):   -1.309989
Local:          +13.018658
--------------------------
Free energy:   -639.796193
Extrapolated:  -639.141199

Fermi level: -5.39350

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.30424    0.06458
  0   319     -5.29370    0.05985
  0   320     -5.26370    0.04767
  0   321     -5.17076    0.02163

  1   318     -5.52314    0.34899
  1   319     -5.49330    0.32474
  1   320     -5.45609    0.28958
  1   321     -5.44286    0.27598



Forces in eV/Ang:
  0 O    -0.00145    0.00314    0.78432
  1 Mo    0.00094   -0.00948   -3.09414
  2 Mo    0.00001    0.00258    2.36553
  3 O     2.46889    0.00069   -0.42480
  4 O    -2.46923    0.00075   -0.42448
  5 O     0.00054    0.00955    2.38689
  6 O    -0.00030    0.00520   -3.05004
  7 Mo    0.00116   -0.17753    0.00823
  8 Mo   -0.00747    0.04109   -0.46847
  9 O     2.59748    0.03173   -0.19309
 10 O    -2.59678    0.03119   -0.19477
 11 O     0.00058   -0.00091    2.29357
 12 O    -0.00381    0.00590    0.01415
 13 Mo    0.02350   -0.04543   -0.02418
 14 Mo   -0.01229    0.02848    0.01166
 15 O     0.01598    0.00401   -0.01488
 16 O    -0.00368    0.00328   -0.00798
 17 O    -0.03102   -0.07270   -0.06741
 18 O     0.00598   -0.02072   -0.02241
 19 Mo   -0.01437   -0.01415    0.11805
 20 Mo    0.05224   -0.03287   -0.09224
 21 O     0.00626   -0.01444   -0.11840
 22 O     0.03816    0.03660   -0.03189
 23 O     0.02236   -0.00221   -0.13225
 24 O     0.00045    0.00232    0.78490
 25 Mo    0.00082   -0.02025   -3.10867
 26 Mo   -0.00021   -0.00350    2.36436
 27 O     2.47244   -0.00019   -0.42770
 28 O    -2.47202   -0.00076   -0.42791
 29 O    -0.00023    0.02854    2.36887
 30 O    -0.00012   -0.01311   -3.02191
 31 Mo    0.00009    0.23195    0.08870
 32 Mo    0.00223   -0.02198   -0.38022
 33 O     2.62692   -0.01693   -0.24152
 34 O    -2.62726   -0.01951   -0.24561
 35 O    -0.00231    0.07272    2.22322
 36 O     0.00414   -0.00770    0.03894
 37 Mo    0.01653    0.11110    0.13757
 38 Mo   -0.00776   -0.00705   -0.01056
 39 O    -0.01190   -0.02653   -0.00405
 40 O     0.00933   -0.02611   -0.00274
 41 O    -0.00224   -0.23247    0.53599
 42 O    -0.00228   -0.01767   -0.01433
 43 Mo    0.07603   -0.01913    0.11647
 44 Mo   -0.17290   -0.31849    0.62048
 45 O    -0.17117    0.15444    0.09553
 46 O     0.07866    0.06973    0.10832
 47 O     0.00531    0.06052   -0.14422
 48 O     0.00099    0.00413    0.78468
 49 Mo   -0.00251   -0.01032   -3.10502
 50 Mo    0.00001    0.00101    2.35261
 51 O     2.46261   -0.00002   -0.42765
 52 O    -2.46214    0.00009   -0.42741
 53 O     0.00078    0.02491    2.37351
 54 O    -0.00053    0.01078   -3.01738
 55 Mo    0.00455   -0.02570    0.28454
 56 Mo   -0.00134   -0.06947   -0.22005
 57 O     2.61306    0.02523   -0.25543
 58 O    -2.61995    0.02633   -0.26165
 59 O    -0.00274   -0.03593    2.41882
 60 O     0.00278   -0.02291    0.06396
 61 Mo   -0.03219    0.14619   -0.05739
 62 Mo   -0.01002   -0.03306    0.00207
 63 O    -0.01831    0.01542    0.00531
 64 O     0.02292    0.01300    0.00212
 65 O     0.00291   -0.02258    0.03298
 66 O    -0.00444    0.00789   -0.02468
 67 Mo    0.08538    0.07110    0.35160
 68 Mo   -0.06509    0.01186    0.25524
 69 O    -0.15924   -0.32045    0.36098
 70 O     0.08280   -0.19113    0.16066
 71 O    -0.00799   -0.05790   -0.19280
 72 N    -0.05373   -0.16892    0.19287
 73 N     0.06980   -0.44495    0.23654
 74 O    -0.12996    0.82200   -1.60546
 75 H     0.26820    0.38868   -0.79046

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      3.626621    1.306642   24.695817    ( 0.0000,  0.0000,  0.0000)
  73 N      3.751823    1.218575   25.791897    ( 0.0000,  0.0000,  0.0000)
  74 O      3.401960    3.780023   25.240261    ( 0.0000,  0.0000,  0.0000)
  75 H      2.603337    3.540474   25.772661    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:00:53  -2.63   +inf  -639.108463    3      1      
iter:   2  10:03:35  -2.88  -2.82  -639.980271    4      1      
iter:   3  10:06:09  -3.07  -2.15  -639.305580    3      1      
iter:   4  10:08:35  -3.60  -2.38  -639.115486    3      1      
iter:   5  10:11:01  -4.13  -2.94  -639.103586    3      1      
iter:   6  10:13:20  -4.65  -3.48  -639.099323    2      1      
iter:   7  10:15:25  -4.73  -3.70  -639.096180    2      1      
iter:   8  10:18:05  -5.29  -3.93  -639.097267    3      1      
iter:   9  10:20:45  -4.89  -3.94  -639.095438    3      1      
iter:  10  10:23:14  -5.38  -4.08  -639.098742    2      1      
iter:  11  10:25:39  -5.42  -3.71  -639.095642    2      1      
iter:  12  10:28:06  -6.05  -4.10  -639.095864    2      1      
iter:  13  10:30:25  -5.94  -4.05  -639.095738    3      1      
iter:  14  10:32:30  -6.18  -4.27  -639.096122    2      1      
iter:  15  10:35:07  -6.46  -4.59  -639.095459    2      1      
iter:  16  10:37:47  -6.68  -4.17  -639.095733    2      1      
iter:  17  10:40:18  -6.67  -4.39  -639.095815    2      1      
iter:  18  10:42:45  -6.99  -4.55  -639.096004    2      1      
iter:  19  10:45:05  -7.13  -4.83  -639.096226    2      1      
iter:  20  10:47:10  -7.77  -4.93  -639.095981    2      1      

Converged after 20 iterations.

Dipole moment: (-56.385224, -48.047619, -0.563331) |e|*Ang

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

Kinetic:       +209.116327
Potential:     -420.801338
External:        +0.000000
XC:            -439.768986
Entropy (-ST):   -1.312089
Local:          +13.014061
--------------------------
Free energy:   -639.752026
Extrapolated:  -639.095981

Fermi level: -5.40163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.31236    0.06457
  0   319     -5.30202    0.05993
  0   320     -5.27221    0.04781
  0   321     -5.17893    0.02163

  1   318     -5.53129    0.34901
  1   319     -5.50167    0.32495
  1   320     -5.46426    0.28962
  1   321     -5.45103    0.27602



Forces in eV/Ang:
  0 O    -0.00155    0.00318    0.78441
  1 Mo    0.00100   -0.00942   -3.09399
  2 Mo    0.00002    0.00259    2.36612
  3 O     2.46962    0.00067   -0.42468
  4 O    -2.46998    0.00075   -0.42435
  5 O     0.00058    0.00953    2.38748
  6 O    -0.00029    0.00521   -3.04972
  7 Mo    0.00109   -0.17753    0.00863
  8 Mo   -0.00788    0.04120   -0.46875
  9 O     2.59773    0.03171   -0.19286
 10 O    -2.59680    0.03125   -0.19445
 11 O     0.00057   -0.00096    2.29360
 12 O    -0.00403    0.00633    0.01493
 13 Mo    0.02537   -0.04827   -0.02535
 14 Mo   -0.01222    0.02855    0.01261
 15 O     0.01598    0.00446   -0.01427
 16 O    -0.00387    0.00334   -0.00753
 17 O    -0.03709   -0.07448   -0.05423
 18 O     0.00558   -0.02095   -0.02299
 19 Mo   -0.01513   -0.01331    0.11844
 20 Mo    0.06608   -0.02120   -0.08297
 21 O     0.00450   -0.01478   -0.12055
 22 O     0.04409    0.04137   -0.02377
 23 O     0.02197   -0.00281   -0.13336
 24 O     0.00050    0.00235    0.78502
 25 Mo    0.00085   -0.02046   -3.10858
 26 Mo   -0.00024   -0.00350    2.36499
 27 O     2.47320   -0.00017   -0.42759
 28 O    -2.47277   -0.00075   -0.42778
 29 O    -0.00025    0.02854    2.36936
 30 O    -0.00009   -0.01318   -3.02153
 31 Mo    0.00000    0.23199    0.08913
 32 Mo    0.00252   -0.02204   -0.38066
 33 O     2.62718   -0.01679   -0.24122
 34 O    -2.62740   -0.01957   -0.24533
 35 O    -0.00230    0.07269    2.22319
 36 O     0.00422   -0.00841    0.04070
 37 Mo    0.01773    0.11228    0.13748
 38 Mo   -0.00747   -0.00697   -0.00943
 39 O    -0.01200   -0.02710   -0.00359
 40 O     0.00932   -0.02608   -0.00237
 41 O     0.00016   -0.23400    0.54370
 42 O    -0.00243   -0.01766   -0.01429
 43 Mo    0.07984   -0.02030    0.11459
 44 Mo   -0.19668   -0.32190    0.54685
 45 O    -0.16885    0.15986    0.10292
 46 O     0.07948    0.06467    0.10901
 47 O     0.00126    0.05977   -0.14394
 48 O     0.00102    0.00407    0.78479
 49 Mo   -0.00265   -0.01016   -3.10494
 50 Mo    0.00002    0.00099    2.35320
 51 O     2.46335   -0.00000   -0.42753
 52 O    -2.46286    0.00008   -0.42729
 53 O     0.00083    0.02487    2.37391
 54 O    -0.00051    0.01082   -3.01698
 55 Mo    0.00456   -0.02569    0.28501
 56 Mo   -0.00144   -0.06944   -0.22023
 57 O     2.61306    0.02511   -0.25506
 58 O    -2.62019    0.02630   -0.26144
 59 O    -0.00274   -0.03588    2.41888
 60 O     0.00272   -0.02296    0.06465
 61 Mo   -0.03338    0.14806   -0.05594
 62 Mo   -0.00999   -0.03327    0.00279
 63 O    -0.01868    0.01561    0.00547
 64 O     0.02299    0.01303    0.00242
 65 O     0.00320   -0.02191    0.03376
 66 O    -0.00467    0.00843   -0.02440
 67 Mo    0.09183    0.07363    0.35002
 68 Mo   -0.06883    0.01278    0.25282
 69 O    -0.16052   -0.32482    0.37145
 70 O     0.08164   -0.18983    0.16455
 71 O    -0.00879   -0.05862   -0.19398
 72 N    -0.15270   -0.19605    0.07253
 73 N     0.09438   -0.46910    0.27333
 74 O    -0.10845    0.84443   -1.55923
 75 H     0.25305    0.38828   -0.77504

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      3.634036    1.305073   24.698851    ( 0.0000,  0.0000,  0.0000)
  73 N      3.759395    1.215176   25.794458    ( 0.0000,  0.0000,  0.0000)
  74 O      3.380597    3.773010   25.255738    ( 0.0000,  0.0000,  0.0000)
  75 H      2.578092    3.523700   25.776836    ( 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  10:54:56  -2.66   +inf  -639.063888    3      1      
iter:   2  10:57:23  -3.35  -3.01  -639.124628    3      1      
iter:   3  10:59:48  -3.52  -2.57  -639.183644    3      1      
iter:   4  11:02:14  -3.88  -2.61  -639.055601    3      1      
iter:   5  11:04:34  -4.49  -3.09  -639.055710    3      1      
iter:   6  11:06:39  -4.95  -3.69  -639.053436    2      1      
iter:   7  11:09:08  -4.93  -3.88  -639.051186    3      1      
iter:   8  11:11:48  -4.82  -3.84  -639.052881    3      1      
iter:   9  11:14:24  -5.08  -4.14  -639.054046    2      1      
iter:  10  11:16:49  -5.48  -3.98  -639.050798    3      1      
iter:  11  11:19:15  -5.84  -3.63  -639.053328    3      1      
iter:  12  11:21:39  -6.09  -4.13  -639.052607    3      1      
iter:  13  11:23:44  -6.04  -4.23  -639.052705    2      1      
iter:  14  11:26:07  -5.90  -4.40  -639.052697    2      1      
iter:  15  11:28:45  -6.24  -4.43  -639.052903    2      1      
iter:  16  11:31:19  -6.75  -4.56  -639.053266    2      1      
iter:  17  11:33:48  -7.25  -4.65  -639.052606    2      1      
iter:  18  11:36:17  -7.47  -4.44  -639.053023    2      1      

Converged after 18 iterations.

Dipole moment: (-56.381131, -48.054072, -0.573102) |e|*Ang

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

Kinetic:       +209.146717
Potential:     -420.800692
External:        +0.000000
XC:            -439.754977
Entropy (-ST):   -1.313646
Local:          +13.012753
--------------------------
Free energy:   -639.709846
Extrapolated:  -639.053023

Fermi level: -5.41137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.32222    0.06462
  0   319     -5.31172    0.05992
  0   320     -5.28162    0.04768
  0   321     -5.18865    0.02163

  1   318     -5.54113    0.34907
  1   319     -5.51115    0.32472
  1   320     -5.47430    0.28992
  1   321     -5.46103    0.27629



Forces in eV/Ang:
  0 O    -0.00160    0.00322    0.78503
  1 Mo    0.00104   -0.00935   -3.09503
  2 Mo    0.00002    0.00260    2.36480
  3 O     2.46882    0.00071   -0.42518
  4 O    -2.46919    0.00078   -0.42484
  5 O     0.00058    0.00959    2.38708
  6 O    -0.00029    0.00522   -3.04994
  7 Mo    0.00105   -0.17761    0.00804
  8 Mo   -0.00807    0.04122   -0.46992
  9 O     2.59744    0.03172   -0.19351
 10 O    -2.59638    0.03128   -0.19502
 11 O     0.00056   -0.00101    2.29307
 12 O    -0.00420    0.00691    0.01512
 13 Mo    0.02631   -0.05027   -0.02686
 14 Mo   -0.01224    0.02863    0.01237
 15 O     0.01611    0.00475   -0.01434
 16 O    -0.00403    0.00350   -0.00765
 17 O    -0.03961   -0.07539   -0.04530
 18 O     0.00531   -0.02125   -0.02431
 19 Mo   -0.01533   -0.01268    0.11893
 20 Mo    0.07170   -0.01387   -0.07519
 21 O     0.00402   -0.01454   -0.12222
 22 O     0.04666    0.04398   -0.02046
 23 O     0.02187   -0.00313   -0.13192
 24 O     0.00053    0.00234    0.78568
 25 Mo    0.00087   -0.02065   -3.10965
 26 Mo   -0.00026   -0.00355    2.36367
 27 O     2.47240   -0.00019   -0.42807
 28 O    -2.47197   -0.00079   -0.42826
 29 O    -0.00026    0.02849    2.36883
 30 O    -0.00008   -0.01321   -3.02174
 31 Mo   -0.00005    0.23213    0.08858
 32 Mo    0.00272   -0.02208   -0.38198
 33 O     2.62690   -0.01672   -0.24181
 34 O    -2.62707   -0.01960   -0.24594
 35 O    -0.00228    0.07268    2.22259
 36 O     0.00428   -0.00912    0.04176
 37 Mo    0.01834    0.11364    0.13590
 38 Mo   -0.00730   -0.00705   -0.00993
 39 O    -0.01187   -0.02747   -0.00373
 40 O     0.00915   -0.02616   -0.00255
 41 O     0.00217   -0.23639    0.55003
 42 O    -0.00259   -0.01784   -0.01461
 43 Mo    0.08544   -0.01994    0.11364
 44 Mo   -0.21943   -0.32442    0.47455
 45 O    -0.16648    0.16256    0.11040
 46 O     0.07670    0.06158    0.10991
 47 O    -0.00072    0.05803   -0.14143
 48 O     0.00105    0.00403    0.78540
 49 Mo   -0.00273   -0.01001   -3.10600
 50 Mo    0.00003    0.00102    2.35191
 51 O     2.46257    0.00000   -0.42802
 52 O    -2.46208    0.00007   -0.42779
 53 O     0.00086    0.02482    2.37341
 54 O    -0.00052    0.01081   -3.01717
 55 Mo    0.00457   -0.02570    0.28451
 56 Mo   -0.00148   -0.06938   -0.22141
 57 O     2.61260    0.02500   -0.25562
 58 O    -2.61986    0.02628   -0.26207
 59 O    -0.00272   -0.03584    2.41833
 60 O     0.00275   -0.02308    0.06504
 61 Mo   -0.03431    0.14991   -0.05589
 62 Mo   -0.01007   -0.03331    0.00188
 63 O    -0.01869    0.01569    0.00539
 64 O     0.02291    0.01300    0.00238
 65 O     0.00346   -0.02163    0.03226
 66 O    -0.00502    0.00911   -0.02458
 67 Mo    0.09896    0.07547    0.34939
 68 Mo   -0.07242    0.01419    0.25257
 69 O    -0.16095   -0.32881    0.38055
 70 O     0.07968   -0.18929    0.16798
 71 O    -0.00946   -0.05819   -0.19373
 72 N    -0.14210   -0.15470    0.01205
 73 N     0.09330   -0.42991    0.27290
 74 O    -0.09428    0.86000   -1.51820
 75 H     0.24415    0.38592   -0.75488

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      3.641237    1.304034   24.701285    ( 0.0000,  0.0000,  0.0000)
  73 N      3.767056    1.212259   25.796590    ( 0.0000,  0.0000,  0.0000)
  74 O      3.359360    3.766674   25.271251    ( 0.0000,  0.0000,  0.0000)
  75 H      2.552786    3.507203   25.781137    ( 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  11:48:54  -2.67   +inf  -639.016602    3      1      
iter:   2  11:51:23  -2.96  -2.87  -639.630975    4      1      
iter:   3  11:53:45  -3.07  -2.23  -639.328663    3      1      
iter:   4  11:55:53  -3.51  -2.30  -639.028984    3      1      
iter:   5  11:58:25  -4.02  -2.95  -639.017985    3      1      
iter:   6  12:01:09  -4.60  -3.51  -639.013143    3      1      
iter:   7  12:03:52  -4.65  -3.75  -639.009787    2      1      
iter:   8  12:06:36  -5.34  -3.97  -639.011510    3      1      
iter:   9  12:09:17  -4.96  -3.97  -639.010728    3      1      
iter:  10  12:11:47  -4.96  -4.00  -639.007973    2      1      
iter:  11  12:14:19  -5.66  -3.83  -639.010556    3      1      
iter:  12  12:16:45  -5.91  -4.00  -639.010545    3      1      
iter:  13  12:18:51  -5.95  -4.02  -639.009414    2      1      
iter:  14  12:21:16  -6.60  -4.30  -639.009804    2      1      
iter:  15  12:23:55  -6.44  -4.62  -639.009009    2      1      
iter:  16  12:26:34  -6.38  -4.14  -639.009429    2      1      
iter:  17  12:29:13  -6.52  -4.47  -639.009914    2      1      
iter:  18  12:31:47  -6.88  -4.87  -639.009934    2      1      
iter:  19  12:34:13  -7.72  -4.95  -639.009848    2      1      

Converged after 19 iterations.

Dipole moment: (-56.377054, -48.059461, -0.583022) |e|*Ang

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

Kinetic:       +209.163839
Potential:     -420.791748
External:        +0.000000
XC:            -439.735417
Entropy (-ST):   -1.315578
Local:          +13.011267
--------------------------
Free energy:   -639.667637
Extrapolated:  -639.009848

Fermi level: -5.42115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.33234    0.06478
  0   319     -5.32152    0.05993
  0   320     -5.29118    0.04760
  0   321     -5.19843    0.02163

  1   318     -5.55114    0.34925
  1   319     -5.52101    0.32480
  1   320     -5.48428    0.29013
  1   321     -5.47108    0.27658



Forces in eV/Ang:
  0 O    -0.00165    0.00326    0.78565
  1 Mo    0.00107   -0.00932   -3.09606
  2 Mo    0.00002    0.00260    2.36399
  3 O     2.46814    0.00068   -0.42520
  4 O    -2.46852    0.00075   -0.42487
  5 O     0.00059    0.00959    2.38703
  6 O    -0.00029    0.00525   -3.05101
  7 Mo    0.00102   -0.17763    0.00790
  8 Mo   -0.00825    0.04131   -0.47048
  9 O     2.59787    0.03170   -0.19308
 10 O    -2.59670    0.03129   -0.19453
 11 O     0.00056   -0.00105    2.29395
 12 O    -0.00435    0.00736    0.01609
 13 Mo    0.02708   -0.05219   -0.02720
 14 Mo   -0.01218    0.02876    0.01248
 15 O     0.01637    0.00503   -0.01400
 16 O    -0.00429    0.00362   -0.00740
 17 O    -0.04206   -0.07654   -0.03581
 18 O     0.00514   -0.02142   -0.02444
 19 Mo   -0.01537   -0.01205    0.12038
 20 Mo    0.07620   -0.00524   -0.06959
 21 O     0.00319   -0.01474   -0.12460
 22 O     0.04961    0.04624   -0.01781
 23 O     0.02160   -0.00351   -0.13164
 24 O     0.00056    0.00238    0.78634
 25 Mo    0.00090   -0.02084   -3.11072
 26 Mo   -0.00028   -0.00354    2.36288
 27 O     2.47176   -0.00017   -0.42809
 28 O    -2.47132   -0.00078   -0.42828
 29 O    -0.00028    0.02852    2.36870
 30 O    -0.00008   -0.01320   -3.02282
 31 Mo   -0.00008    0.23215    0.08844
 32 Mo    0.00290   -0.02206   -0.38266
 33 O     2.62735   -0.01663   -0.24136
 34 O    -2.62747   -0.01959   -0.24549
 35 O    -0.00227    0.07265    2.22340
 36 O     0.00432   -0.00974    0.04362
 37 Mo    0.01890    0.11457    0.13557
 38 Mo   -0.00715   -0.00696   -0.01001
 39 O    -0.01170   -0.02786   -0.00347
 40 O     0.00893   -0.02626   -0.00232
 41 O     0.00395   -0.23879    0.55737
 42 O    -0.00286   -0.01779   -0.01430
 43 Mo    0.09022   -0.02022    0.11299
 44 Mo   -0.23940   -0.32574    0.40077
 45 O    -0.16402    0.16601    0.11664
 46 O     0.07449    0.05913    0.10948
 47 O    -0.00335    0.05714   -0.14014
 48 O     0.00108    0.00397    0.78606
 49 Mo   -0.00280   -0.00985   -3.10705
 50 Mo    0.00005    0.00101    2.35110
 51 O     2.46186    0.00004   -0.42805
 52 O    -2.46137    0.00008   -0.42782
 53 O     0.00089    0.02476    2.37323
 54 O    -0.00052    0.01076   -3.01824
 55 Mo    0.00460   -0.02566    0.28434
 56 Mo   -0.00153   -0.06938   -0.22201
 57 O     2.61285    0.02489   -0.25519
 58 O    -2.62024    0.02624   -0.26170
 59 O    -0.00271   -0.03580    2.41923
 60 O     0.00276   -0.02326    0.06604
 61 Mo   -0.03515    0.15189   -0.05500
 62 Mo   -0.01009   -0.03364    0.00133
 63 O    -0.01868    0.01582    0.00567
 64 O     0.02280    0.01303    0.00272
 65 O     0.00365   -0.02127    0.03325
 66 O    -0.00534    0.00965   -0.02391
 67 Mo    0.10506    0.07772    0.34958
 68 Mo   -0.07594    0.01521    0.25036
 69 O    -0.16170   -0.33273    0.38897
 70 O     0.07845   -0.18838    0.17075
 71 O    -0.01014   -0.05871   -0.19484
 72 N    -0.11445   -0.13854    0.01524
 73 N     0.10713   -0.39982    0.27164
 74 O    -0.06864    0.84463   -1.47754
 75 H     0.25748    0.38868   -0.74753

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      3.647508    1.301818   24.703303    ( 0.0000,  0.0000,  0.0000)
  73 N      3.775141    1.209453   25.798375    ( 0.0000,  0.0000,  0.0000)
  74 O      3.338312    3.760002   25.286207    ( 0.0000,  0.0000,  0.0000)
  75 H      2.528582    3.487456   25.784205    ( 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  12:41:57  -2.66   +inf  -638.974959    3      1      
iter:   2  12:44:33  -2.90  -2.84  -639.901771    3      1      
iter:   3  12:47:11  -3.06  -2.14  -639.160067    3      1      
iter:   4  12:49:50  -3.68  -2.39  -638.982887    3      1      
iter:   5  12:52:29  -4.22  -3.08  -638.977189    3      1      
iter:   6  12:55:05  -4.73  -3.46  -638.971731    3      1      
iter:   7  12:57:29  -4.74  -3.72  -638.968382    2      1      
iter:   8  12:59:54  -5.32  -3.95  -638.969236    3      1      
iter:   9  13:02:20  -4.90  -3.90  -638.965047    3      1      
iter:  10  13:04:31  -5.03  -3.29  -638.969004    3      1      
iter:  11  13:06:36  -5.28  -4.04  -638.968351    2      1      
iter:  12  13:09:11  -6.06  -4.10  -638.967792    2      1      
iter:  13  13:11:50  -6.11  -4.20  -638.966865    3      1      
iter:  14  13:14:29  -6.04  -3.98  -638.968097    2      1      
iter:  15  13:17:07  -6.29  -4.58  -638.967768    2      1      
iter:  16  13:19:31  -6.25  -4.47  -638.967959    2      1      
iter:  17  13:21:56  -6.39  -4.83  -638.967978    2      1      
iter:  18  13:24:13  -6.90  -4.83  -638.968159    2      1      
iter:  19  13:26:18  -7.33  -4.88  -638.968010    2      1      
iter:  20  13:28:48  -7.52  -4.74  -638.967862    2      1      

Converged after 20 iterations.

Dipole moment: (-56.372596, -48.065969, -0.593781) |e|*Ang

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

Kinetic:       +209.189354
Potential:     -420.791933
External:        +0.000000
XC:            -439.714296
Entropy (-ST):   -1.317973
Local:          +13.007999
--------------------------
Free energy:   -639.626848
Extrapolated:  -638.967862

Fermi level: -5.43057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.34134    0.06458
  0   319     -5.33112    0.06000
  0   320     -5.30132    0.04787
  0   321     -5.20794    0.02165

  1   318     -5.56031    0.34906
  1   319     -5.53056    0.32490
  1   320     -5.49365    0.29007
  1   321     -5.48068    0.27676



Forces in eV/Ang:
  0 O    -0.00169    0.00329    0.78576
  1 Mo    0.00109   -0.00926   -3.09421
  2 Mo    0.00002    0.00262    2.36702
  3 O     2.46997    0.00069   -0.42406
  4 O    -2.47036    0.00076   -0.42373
  5 O     0.00058    0.00960    2.38843
  6 O    -0.00029    0.00525   -3.04900
  7 Mo    0.00099   -0.17758    0.00946
  8 Mo   -0.00836    0.04132   -0.46934
  9 O     2.59755    0.03174   -0.19227
 10 O    -2.59629    0.03133   -0.19367
 11 O     0.00055   -0.00113    2.29373
 12 O    -0.00449    0.00775    0.01691
 13 Mo    0.02768   -0.05371   -0.02822
 14 Mo   -0.01215    0.02886    0.01171
 15 O     0.01603    0.00518   -0.01444
 16 O    -0.00394    0.00366   -0.00791
 17 O    -0.04383   -0.07722   -0.02862
 18 O     0.00498   -0.02160   -0.02595
 19 Mo   -0.01521   -0.01166    0.12077
 20 Mo    0.07910    0.00027   -0.06440
 21 O     0.00271   -0.01536   -0.12713
 22 O     0.05198    0.04786   -0.01569
 23 O     0.02181   -0.00376   -0.13135
 24 O     0.00059    0.00238    0.78649
 25 Mo    0.00092   -0.02102   -3.10891
 26 Mo   -0.00029   -0.00355    2.36591
 27 O     2.47360   -0.00017   -0.42695
 28 O    -2.47315   -0.00079   -0.42714
 29 O    -0.00029    0.02850    2.36995
 30 O    -0.00008   -0.01331   -3.02068
 31 Mo   -0.00011    0.23213    0.08999
 32 Mo    0.00303   -0.02212   -0.38173
 33 O     2.62701   -0.01664   -0.24050
 34 O    -2.62709   -0.01964   -0.24462
 35 O    -0.00226    0.07259    2.22295
 36 O     0.00433   -0.01027    0.04525
 37 Mo    0.01948    0.11575    0.13429
 38 Mo   -0.00701   -0.00707   -0.00991
 39 O    -0.01216   -0.02812   -0.00397
 40 O     0.00936   -0.02631   -0.00287
 41 O     0.00572   -0.24155    0.56410
 42 O    -0.00308   -0.01786   -0.01504
 43 Mo    0.09522   -0.01999    0.11155
 44 Mo   -0.25857   -0.32800    0.32771
 45 O    -0.16133    0.16889    0.12232
 46 O     0.07160    0.05715    0.10936
 47 O    -0.00534    0.05638   -0.13971
 48 O     0.00111    0.00393    0.78617
 49 Mo   -0.00286   -0.00970   -3.10528
 50 Mo    0.00006    0.00098    2.35413
 51 O     2.46369    0.00005   -0.42691
 52 O    -2.46319    0.00008   -0.42669
 53 O     0.00092    0.02471    2.37449
 54 O    -0.00052    0.01083   -3.01610
 55 Mo    0.00462   -0.02563    0.28582
 56 Mo   -0.00159   -0.06930   -0.22096
 57 O     2.61245    0.02480   -0.25430
 58 O    -2.61995    0.02622   -0.26086
 59 O    -0.00269   -0.03570    2.41890
 60 O     0.00277   -0.02342    0.06693
 61 Mo   -0.03585    0.15367   -0.05505
 62 Mo   -0.01012   -0.03362    0.00090
 63 O    -0.01930    0.01608    0.00493
 64 O     0.02332    0.01321    0.00201
 65 O     0.00383   -0.02119    0.03307
 66 O    -0.00564    0.01016   -0.02464
 67 Mo    0.11129    0.07947    0.34951
 68 Mo   -0.07926    0.01700    0.24691
 69 O    -0.16216   -0.33637    0.39697
 70 O     0.07707   -0.18775    0.17360
 71 O    -0.01077   -0.05928   -0.19604
 72 N    -0.07001   -0.14947    0.04273
 73 N     0.12635   -0.38751    0.28422
 74 O    -0.04658    0.82621   -1.44533
 75 H     0.25676    0.39108   -0.73475

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      3.647324    1.290265   24.705999    ( 0.0000,  0.0000,  0.0000)
  73 N      3.778635    1.199452   25.801242    ( 0.0000,  0.0000,  0.0000)
  74 O      3.317507    3.748374   25.295643    ( 0.0000,  0.0000,  0.0000)
  75 H      2.510435    3.451934   25.781233    ( 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  13:36:04  -2.54   +inf  -638.961888    3      1      
iter:   2  13:38:33  -3.01  -2.80  -639.056596    3      1      
iter:   3  13:40:59  -3.18  -2.50  -639.269161    3      1      
iter:   4  13:43:26  -3.42  -2.39  -638.949665    3      1      
iter:   5  13:45:35  -4.12  -2.86  -638.941260    3      1      
iter:   6  13:47:41  -4.50  -3.54  -638.937263    2      1      
iter:   7  13:50:20  -4.88  -3.75  -638.934316    2      1      
iter:   8  13:52:59  -4.75  -3.79  -638.935803    3      1      
iter:   9  13:55:39  -4.64  -3.88  -638.933179    3      1      
iter:  10  13:58:20  -4.94  -3.54  -638.936061    2      1      
iter:  11  14:00:59  -5.70  -4.06  -638.935301    2      1      
iter:  12  14:03:26  -6.04  -4.19  -638.935965    2      1      
iter:  13  14:05:53  -5.89  -4.16  -638.934566    3      1      
iter:  14  14:08:20  -6.20  -4.11  -638.935583    2      1      
iter:  15  14:10:34  -6.40  -4.47  -638.935033    2      1      
iter:  16  14:12:40  -6.55  -4.33  -638.935087    2      1      
iter:  17  14:15:07  -7.00  -4.57  -638.935225    2      1      
iter:  18  14:17:47  -6.86  -4.78  -638.935329    2      1      
iter:  19  14:20:27  -6.90  -5.05  -638.935411    2      1      
iter:  20  14:23:07  -7.29  -4.95  -638.935142    2      1      
iter:  21  14:25:47  -7.62  -4.83  -638.935384    2      1      

Converged after 21 iterations.

Dipole moment: (-56.367404, -48.090443, -0.600723) |e|*Ang

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

Kinetic:       +209.189257
Potential:     -420.771063
External:        +0.000000
XC:            -439.703604
Entropy (-ST):   -1.319365
Local:          +13.009709
--------------------------
Free energy:   -639.595067
Extrapolated:  -638.935384

Fermi level: -5.43791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.34909    0.06478
  0   319     -5.33827    0.05992
  0   320     -5.30806    0.04765
  0   321     -5.21524    0.02164

  1   318     -5.56788    0.34924
  1   319     -5.53766    0.32470
  1   320     -5.50118    0.29026
  1   321     -5.48801    0.27675



Forces in eV/Ang:
  0 O    -0.00173    0.00334    0.78632
  1 Mo    0.00112   -0.00935   -3.09568
  2 Mo    0.00001    0.00261    2.36545
  3 O     2.46831    0.00068   -0.42476
  4 O    -2.46870    0.00074   -0.42445
  5 O     0.00057    0.00967    2.38733
  6 O    -0.00031    0.00528   -3.05124
  7 Mo    0.00099   -0.17760    0.00818
  8 Mo   -0.00840    0.04140   -0.47158
  9 O     2.59772    0.03168   -0.19317
 10 O    -2.59640    0.03129   -0.19450
 11 O     0.00056   -0.00115    2.29395
 12 O    -0.00449    0.00823    0.01788
 13 Mo    0.02740   -0.05434   -0.02830
 14 Mo   -0.01220    0.02873    0.01163
 15 O     0.01645    0.00518   -0.01431
 16 O    -0.00429    0.00389   -0.00767
 17 O    -0.04278   -0.07569   -0.01692
 18 O     0.00470   -0.02177   -0.02510
 19 Mo   -0.01389   -0.01068    0.11818
 20 Mo    0.07262   -0.01002   -0.06639
 21 O     0.00313   -0.01542   -0.13143
 22 O     0.05147    0.04776   -0.01850
 23 O     0.02363   -0.00400   -0.13054
 24 O     0.00062    0.00236    0.78707
 25 Mo    0.00095   -0.02109   -3.11041
 26 Mo   -0.00030   -0.00359    2.36433
 27 O     2.47193   -0.00015   -0.42764
 28 O    -2.47147   -0.00079   -0.42784
 29 O    -0.00033    0.02841    2.36871
 30 O    -0.00009   -0.01325   -3.02297
 31 Mo   -0.00008    0.23218    0.08866
 32 Mo    0.00321   -0.02205   -0.38396
 33 O     2.62717   -0.01663   -0.24144
 34 O    -2.62728   -0.01961   -0.24556
 35 O    -0.00222    0.07267    2.22318
 36 O     0.00430   -0.01082    0.04670
 37 Mo    0.01948    0.11893    0.13130
 38 Mo   -0.00706   -0.00690   -0.01059
 39 O    -0.01164   -0.02812   -0.00374
 40 O     0.00882   -0.02634   -0.00250
 41 O     0.00765   -0.24550    0.57213
 42 O    -0.00364   -0.01791   -0.01432
 43 Mo    0.10080   -0.01997    0.10798
 44 Mo   -0.27723   -0.33893    0.26903
 45 O    -0.16197    0.16739    0.12725
 46 O     0.06920    0.05309    0.10579
 47 O    -0.00754    0.05594   -0.14091
 48 O     0.00114    0.00391    0.78669
 49 Mo   -0.00290   -0.00949   -3.10670
 50 Mo    0.00008    0.00103    2.35257
 51 O     2.46203    0.00008   -0.42760
 52 O    -2.46154    0.00007   -0.42738
 53 O     0.00093    0.02465    2.37346
 54 O    -0.00054    0.01071   -3.01842
 55 Mo    0.00464   -0.02564    0.28460
 56 Mo   -0.00161   -0.06931   -0.22361
 57 O     2.61247    0.02470   -0.25515
 58 O    -2.62002    0.02626   -0.26169
 59 O    -0.00264   -0.03572    2.41921
 60 O     0.00290   -0.02365    0.06869
 61 Mo   -0.03661    0.15625   -0.05679
 62 Mo   -0.01027   -0.03373    0.00004
 63 O    -0.01898    0.01585    0.00545
 64 O     0.02324    0.01293    0.00255
 65 O     0.00400   -0.02219    0.03277
 66 O    -0.00620    0.01038   -0.02352
 67 Mo    0.11690    0.08027    0.34641
 68 Mo   -0.08307    0.02044    0.24156
 69 O    -0.16249   -0.34080    0.40524
 70 O     0.07647   -0.18750    0.17596
 71 O    -0.01142   -0.05814   -0.19695
 72 N    -0.04555   -0.18028    0.09200
 73 N     0.13231   -0.37333    0.20678
 74 O     0.00670    0.83323   -1.46224
 75 H     0.20794    0.39397   -0.69015

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      3.647366    1.282649   24.707420    ( 0.0000,  0.0000,  0.0000)
  73 N      3.787061    1.193487   25.801898    ( 0.0000,  0.0000,  0.0000)
  74 O      3.297394    3.742302   25.309427    ( 0.0000,  0.0000,  0.0000)
  75 H      2.488625    3.424176   25.781601    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:35:44  -2.62   +inf  -638.913057    3      1      
iter:   2  14:37:53  -2.75  -2.75  -640.151107    4      1      
iter:   3  14:40:33  -2.93  -2.07  -639.197966    3      1      
iter:   4  14:43:13  -3.50  -2.31  -638.925604    3      1      
iter:   5  14:45:53  -3.99  -2.89  -638.910606    3      1      
iter:   6  14:48:33  -4.42  -3.41  -638.903413    3      1      
iter:   7  14:51:12  -4.39  -3.64  -638.898113    3      1      
iter:   8  14:53:50  -5.21  -3.90  -638.900329    3      1      
iter:   9  14:56:13  -4.75  -3.80  -638.894297    3      1      
iter:  10  14:58:39  -5.05  -3.36  -638.900467    3      1      
iter:  11  15:01:05  -5.21  -3.76  -638.897650    3      1      
iter:  12  15:03:18  -5.78  -3.91  -638.897957    3      1      
iter:  13  15:05:23  -5.70  -4.18  -638.896563    3      1      
iter:  14  15:07:49  -5.92  -3.97  -638.897809    2      1      
iter:  15  15:10:28  -6.34  -4.58  -638.897320    2      1      
iter:  16  15:13:08  -6.47  -4.30  -638.897847    2      1      
iter:  17  15:15:47  -6.65  -4.77  -638.897696    2      1      
iter:  18  15:18:27  -6.85  -4.79  -638.897578    2      1      
iter:  19  15:21:03  -7.04  -4.57  -638.897706    2      1      
iter:  20  15:23:30  -7.56  -4.80  -638.897784    2      1      

Converged after 20 iterations.

Dipole moment: (-56.363138, -48.107562, -0.610592) |e|*Ang

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

Kinetic:       +209.106048
Potential:     -420.691464
External:        +0.000000
XC:            -439.660711
Entropy (-ST):   -1.321562
Local:          +13.009125
--------------------------
Free energy:   -639.558565
Extrapolated:  -638.897784

Fermi level: -5.44725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.35848    0.06480
  0   319     -5.34765    0.05994
  0   320     -5.31759    0.04772
  0   321     -5.22461    0.02164

  1   318     -5.57722    0.34924
  1   319     -5.54710    0.32479
  1   320     -5.51051    0.29026
  1   321     -5.49757    0.27699



Forces in eV/Ang:
  0 O    -0.00173    0.00338    0.78649
  1 Mo    0.00112   -0.00935   -3.09595
  2 Mo    0.00001    0.00263    2.36550
  3 O     2.46888    0.00067   -0.42454
  4 O    -2.46927    0.00073   -0.42424
  5 O     0.00054    0.00967    2.38785
  6 O    -0.00033    0.00530   -3.05076
  7 Mo    0.00100   -0.17759    0.00841
  8 Mo   -0.00830    0.04146   -0.47196
  9 O     2.59768    0.03169   -0.19287
 10 O    -2.59638    0.03126   -0.19418
 11 O     0.00057   -0.00120    2.29394
 12 O    -0.00449    0.00852    0.01862
 13 Mo    0.02695   -0.05505   -0.02818
 14 Mo   -0.01222    0.02876    0.01163
 15 O     0.01656    0.00512   -0.01461
 16 O    -0.00423    0.00398   -0.00789
 17 O    -0.04082   -0.07481   -0.01198
 18 O     0.00473   -0.02199   -0.02624
 19 Mo   -0.01305   -0.01021    0.12025
 20 Mo    0.06505   -0.01141   -0.06089
 21 O     0.00285   -0.01572   -0.13186
 22 O     0.05173    0.04723   -0.01909
 23 O     0.02240   -0.00480   -0.12902
 24 O     0.00062    0.00238    0.78730
 25 Mo    0.00096   -0.02122   -3.11070
 26 Mo   -0.00031   -0.00358    2.36439
 27 O     2.47252   -0.00014   -0.42741
 28 O    -2.47204   -0.00079   -0.42762
 29 O    -0.00035    0.02840    2.36908
 30 O    -0.00011   -0.01329   -3.02241
 31 Mo   -0.00006    0.23224    0.08887
 32 Mo    0.00327   -0.02204   -0.38446
 33 O     2.62710   -0.01666   -0.24115
 34 O    -2.62725   -0.01956   -0.24525
 35 O    -0.00220    0.07267    2.22300
 36 O     0.00425   -0.01124    0.04820
 37 Mo    0.01943    0.12096    0.12950
 38 Mo   -0.00702   -0.00692   -0.01046
 39 O    -0.01160   -0.02811   -0.00385
 40 O     0.00884   -0.02649   -0.00262
 41 O     0.00921   -0.24928    0.57578
 42 O    -0.00382   -0.01777   -0.01469
 43 Mo    0.10515   -0.01953    0.10747
 44 Mo   -0.29134   -0.34342    0.21013
 45 O    -0.16084    0.16781    0.13785
 46 O     0.06452    0.05207    0.10533
 47 O    -0.01226    0.05628   -0.14159
 48 O     0.00116    0.00386    0.78688
 49 Mo   -0.00291   -0.00933   -3.10700
 50 Mo    0.00009    0.00100    2.35262
 51 O     2.46255    0.00010   -0.42738
 52 O    -2.46208    0.00007   -0.42717
 53 O     0.00093    0.02459    2.37393
 54 O    -0.00058    0.01069   -3.01789
 55 Mo    0.00466   -0.02565    0.28478
 56 Mo   -0.00162   -0.06928   -0.22425
 57 O     2.61245    0.02461   -0.25486
 58 O    -2.62001    0.02625   -0.26136
 59 O    -0.00259   -0.03568    2.41920
 60 O     0.00295   -0.02383    0.06975
 61 Mo   -0.03695    0.15821   -0.05722
 62 Mo   -0.01040   -0.03379   -0.00034
 63 O    -0.01879    0.01594    0.00544
 64 O     0.02320    0.01304    0.00241
 65 O     0.00411   -0.02268    0.03202
 66 O    -0.00654    0.01076   -0.02378
 67 Mo    0.12183    0.08085    0.34904
 68 Mo   -0.08640    0.02183    0.23967
 69 O    -0.16332   -0.34459    0.41527
 70 O     0.07596   -0.18730    0.18060
 71 O    -0.01226   -0.05844   -0.19751
 72 N    -0.04219   -0.11322    0.07975
 73 N     0.10613   -0.37056    0.19235
 74 O    -0.08712    0.81429   -1.35569
 75 H     0.27138    0.43166   -0.71037

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      3.643468    1.274304   24.707540    ( 0.0000,  0.0000,  0.0000)
  73 N      3.796959    1.187265   25.800698    ( 0.0000,  0.0000,  0.0000)
  74 O      3.276709    3.738627   25.324591    ( 0.0000,  0.0000,  0.0000)
  75 H      2.468718    3.394691   25.780431    ( 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  15:31:38  -2.56   +inf  -638.858338    3      1      
iter:   2  15:34:17  -2.98  -2.98  -639.194156    4      1      
iter:   3  15:36:57  -3.12  -2.38  -639.225818    3      1      
iter:   4  15:39:36  -3.50  -2.26  -638.875535    3      1      
iter:   5  15:42:16  -3.93  -3.01  -638.870403    3      1      
iter:   6  15:44:56  -4.43  -3.49  -638.864726    3      1      
iter:   7  15:47:26  -4.51  -3.72  -638.860834    2      1      
iter:   8  15:49:54  -4.88  -3.88  -638.864393    3      1      
iter:   9  15:52:20  -4.73  -3.82  -638.863037    3      1      
iter:  10  15:54:46  -4.65  -3.87  -638.858982    3      1      
iter:  11  15:57:14  -5.45  -3.97  -638.862069    3      1      
iter:  12  15:59:26  -5.75  -4.00  -638.860664    3      1      
iter:  13  16:01:32  -5.93  -4.05  -638.860627    2      1      
iter:  14  16:03:55  -6.41  -4.34  -638.861531    2      1      
iter:  15  16:06:35  -6.27  -4.24  -638.860220    2      1      
iter:  16  16:09:15  -6.16  -4.18  -638.860524    2      1      
iter:  17  16:11:54  -6.35  -4.43  -638.861018    2      1      
iter:  18  16:14:34  -7.07  -4.80  -638.861036    2      1      
iter:  19  16:17:14  -7.07  -4.74  -638.861073    2      1      
iter:  20  16:19:52  -7.33  -4.83  -638.861058    2      1      
iter:  21  16:22:18  -7.61  -4.93  -638.861096    2      1      

Converged after 21 iterations.

Dipole moment: (-56.357759, -48.125482, -0.623359) |e|*Ang

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

Kinetic:       +209.043115
Potential:     -420.631842
External:        +0.000000
XC:            -439.618435
Entropy (-ST):   -1.323242
Local:          +13.007687
--------------------------
Free energy:   -639.522717
Extrapolated:  -638.861096

Fermi level: -5.45981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.37114    0.06484
  0   319     -5.36007    0.05988
  0   320     -5.32983    0.04760
  0   321     -5.23714    0.02164

  1   318     -5.58980    0.34925
  1   319     -5.55943    0.32458
  1   320     -5.52323    0.29041
  1   321     -5.51061    0.27748



Forces in eV/Ang:
  0 O    -0.00171    0.00342    0.78736
  1 Mo    0.00110   -0.00932   -3.09657
  2 Mo   -0.00001    0.00264    2.36467
  3 O     2.46805    0.00069   -0.42462
  4 O    -2.46843    0.00076   -0.42434
  5 O     0.00051    0.00974    2.38738
  6 O    -0.00035    0.00531   -3.05127
  7 Mo    0.00102   -0.17758    0.00844
  8 Mo   -0.00804    0.04143   -0.47225
  9 O     2.59746    0.03172   -0.19266
 10 O    -2.59625    0.03121   -0.19397
 11 O     0.00058   -0.00124    2.29425
 12 O    -0.00444    0.00893    0.01966
 13 Mo    0.02585   -0.05505   -0.02708
 14 Mo   -0.01234    0.02882    0.01165
 15 O     0.01663    0.00492   -0.01457
 16 O    -0.00400    0.00409   -0.00772
 17 O    -0.03656   -0.07322   -0.00983
 18 O     0.00470   -0.02237   -0.02639
 19 Mo   -0.01100   -0.01050    0.12000
 20 Mo    0.04766   -0.02000   -0.05978
 21 O     0.00365   -0.01611   -0.13365
 22 O     0.05020    0.04593   -0.02344
 23 O     0.02543   -0.00512   -0.12690
 24 O     0.00061    0.00235    0.78822
 25 Mo    0.00098   -0.02136   -3.11133
 26 Mo   -0.00031   -0.00364    2.36353
 27 O     2.47168   -0.00016   -0.42748
 28 O    -2.47119   -0.00082   -0.42771
 29 O    -0.00037    0.02836    2.36850
 30 O    -0.00016   -0.01332   -3.02293
 31 Mo   -0.00002    0.23228    0.08892
 32 Mo    0.00324   -0.02206   -0.38489
 33 O     2.62686   -0.01672   -0.24096
 34 O    -2.62707   -0.01949   -0.24505
 35 O    -0.00218    0.07263    2.22332
 36 O     0.00425   -0.01166    0.04976
 37 Mo    0.01894    0.12242    0.12812
 38 Mo   -0.00713   -0.00720   -0.01053
 39 O    -0.01163   -0.02791   -0.00377
 40 O     0.00897   -0.02662   -0.00249
 41 O     0.01027   -0.25372    0.58244
 42 O    -0.00413   -0.01818   -0.01515
 43 Mo    0.11307   -0.01749    0.10555
 44 Mo   -0.30762   -0.34235    0.14154
 45 O    -0.15825    0.16680    0.14249
 46 O     0.05766    0.05264    0.10552
 47 O    -0.01128    0.05544   -0.14026
 48 O     0.00117    0.00385    0.78775
 49 Mo   -0.00287   -0.00917   -3.10760
 50 Mo    0.00010    0.00104    2.35180
 51 O     2.46173    0.00012   -0.42747
 52 O    -2.46127    0.00007   -0.42726
 53 O     0.00092    0.02450    2.37349
 54 O    -0.00061    0.01065   -3.01844
 55 Mo    0.00468   -0.02565    0.28479
 56 Mo   -0.00158   -0.06917   -0.22489
 57 O     2.61222    0.02455   -0.25472
 58 O    -2.61974    0.02622   -0.26113
 59 O    -0.00255   -0.03563    2.41959
 60 O     0.00315   -0.02405    0.07124
 61 Mo   -0.03703    0.16024   -0.05745
 62 Mo   -0.01063   -0.03364   -0.00073
 63 O    -0.01894    0.01592    0.00576
 64 O     0.02362    0.01308    0.00260
 65 O     0.00425   -0.02345    0.03139
 66 O    -0.00711    0.01163   -0.02385
 67 Mo    0.12836    0.08163    0.35016
 68 Mo   -0.08962    0.02512    0.24001
 69 O    -0.16363   -0.34731    0.42187
 70 O     0.07515   -0.18766    0.18367
 71 O    -0.01261   -0.05776   -0.19781
 72 N     0.00091   -0.11760    0.10957
 73 N     0.13201   -0.38786    0.13340
 74 O    -0.03662    0.71366   -1.35670
 75 H     0.28321    0.44247   -0.69694

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      3.634532    1.262627   24.706034    ( 0.0000,  0.0000,  0.0000)
  73 N      3.808301    1.178729   25.797203    ( 0.0000,  0.0000,  0.0000)
  74 O      3.257220    3.734422   25.338666    ( 0.0000,  0.0000,  0.0000)
  75 H      2.451637    3.360272   25.777158    ( 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  16:27:32  -2.48   +inf  -638.878825    3      1      
iter:   2  16:29:38  -2.42  -2.57  -641.667680    4      1      
iter:   3  16:31:53  -2.58  -1.88  -639.534479    3      1      
iter:   4  16:34:33  -3.21  -2.14  -638.905850    3      1      
iter:   5  16:37:13  -3.59  -2.65  -638.851262    3      1      
iter:   6  16:39:52  -4.05  -3.23  -638.837733    3      1      
iter:   7  16:42:33  -3.88  -3.46  -638.824298    3      1      
iter:   8  16:45:11  -4.75  -3.74  -638.828699    3      1      
iter:   9  16:47:51  -4.48  -3.70  -638.824033    3      1      
iter:  10  16:50:13  -4.75  -3.03  -638.825620    3      1      
iter:  11  16:52:40  -4.82  -3.65  -638.827567    3      1      
iter:  12  16:55:07  -5.10  -3.71  -638.825309    3      1      
iter:  13  16:57:26  -5.51  -4.13  -638.826112    2      1      
iter:  14  16:59:32  -5.59  -4.08  -638.824921    3      1      
iter:  15  17:01:42  -6.15  -4.35  -638.825147    2      1      
iter:  16  17:04:22  -6.34  -4.50  -638.824539    2      1      
iter:  17  17:07:02  -6.41  -4.15  -638.825312    2      1      
iter:  18  17:09:42  -6.66  -4.50  -638.825482    2      1      
iter:  19  17:12:22  -7.53  -4.69  -638.825398    2      1      

Converged after 19 iterations.

Dipole moment: (-56.352913, -48.150626, -0.635691) |e|*Ang

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

Kinetic:       +209.011766
Potential:     -420.595776
External:        +0.000000
XC:            -439.572828
Entropy (-ST):   -1.325393
Local:          +12.994137
--------------------------
Free energy:   -639.488094
Extrapolated:  -638.825398

Fermi level: -5.47149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.38294    0.06490
  0   319     -5.37170    0.05986
  0   320     -5.34160    0.04763
  0   321     -5.24880    0.02164

  1   318     -5.60147    0.34924
  1   319     -5.57123    0.32468
  1   320     -5.53483    0.29034
  1   321     -5.52264    0.27784



Forces in eV/Ang:
  0 O    -0.00164    0.00345    0.78824
  1 Mo    0.00105   -0.00929   -3.09745
  2 Mo   -0.00003    0.00263    2.36479
  3 O     2.46816    0.00070   -0.42466
  4 O    -2.46853    0.00076   -0.42441
  5 O     0.00045    0.00975    2.38733
  6 O    -0.00039    0.00532   -3.05138
  7 Mo    0.00104   -0.17757    0.00806
  8 Mo   -0.00755    0.04146   -0.47259
  9 O     2.59746    0.03176   -0.19259
 10 O    -2.59646    0.03112   -0.19393
 11 O     0.00060   -0.00126    2.29384
 12 O    -0.00431    0.00905    0.02042
 13 Mo    0.02393   -0.05420   -0.02526
 14 Mo   -0.01254    0.02870    0.01225
 15 O     0.01694    0.00443   -0.01505
 16 O    -0.00385    0.00406   -0.00798
 17 O    -0.02889   -0.07095   -0.01223
 18 O     0.00491   -0.02255   -0.02669
 19 Mo   -0.00897   -0.01133    0.11947
 20 Mo    0.02125   -0.02879   -0.06127
 21 O     0.00418   -0.01677   -0.13373
 22 O     0.04706    0.04179   -0.03078
 23 O     0.02491   -0.00653   -0.12805
 24 O     0.00057    0.00234    0.78916
 25 Mo    0.00099   -0.02150   -3.11220
 26 Mo   -0.00030   -0.00365    2.36363
 27 O     2.47180   -0.00017   -0.42751
 28 O    -2.47129   -0.00084   -0.42777
 29 O    -0.00040    0.02832    2.36833
 30 O    -0.00022   -0.01339   -3.02287
 31 Mo    0.00004    0.23231    0.08854
 32 Mo    0.00311   -0.02204   -0.38533
 33 O     2.62688   -0.01685   -0.24096
 34 O    -2.62719   -0.01939   -0.24503
 35 O    -0.00216    0.07266    2.22288
 36 O     0.00420   -0.01176    0.05112
 37 Mo    0.01777    0.12428    0.12655
 38 Mo   -0.00733   -0.00748   -0.01013
 39 O    -0.01144   -0.02733   -0.00394
 40 O     0.00901   -0.02667   -0.00258
 41 O     0.01148   -0.25843    0.58506
 42 O    -0.00449   -0.01836   -0.01547
 43 Mo    0.11863   -0.01557    0.10247
 44 Mo   -0.31874   -0.34724    0.08555
 45 O    -0.15811    0.16512    0.15438
 46 O     0.05055    0.05444    0.10372
 47 O    -0.01539    0.05673   -0.14452
 48 O     0.00117    0.00383    0.78865
 49 Mo   -0.00277   -0.00901   -3.10846
 50 Mo    0.00011    0.00105    2.35192
 51 O     2.46180    0.00014   -0.42752
 52 O    -2.46137    0.00008   -0.42731
 53 O     0.00089    0.02446    2.37349
 54 O    -0.00068    0.01066   -3.01844
 55 Mo    0.00469   -0.02564    0.28441
 56 Mo   -0.00147   -0.06910   -0.22569
 57 O     2.61241    0.02452   -0.25471
 58 O    -2.61978    0.02621   -0.26096
 59 O    -0.00249   -0.03562    2.41919
 60 O     0.00330   -0.02441    0.07237
 61 Mo   -0.03675    0.16203   -0.05809
 62 Mo   -0.01097   -0.03336   -0.00056
 63 O    -0.01854    0.01587    0.00580
 64 O     0.02363    0.01313    0.00239
 65 O     0.00432   -0.02444    0.03030
 66 O    -0.00759    0.01207   -0.02406
 67 Mo    0.13282    0.08164    0.35254
 68 Mo   -0.09279    0.02745    0.23591
 69 O    -0.16420   -0.35058    0.43062
 70 O     0.07501   -0.18778    0.18773
 71 O    -0.01316   -0.05786   -0.20122
 72 N     0.01929   -0.14174    0.22264
 73 N     0.08387   -0.36456    0.10244
 74 O    -0.11411    0.63633   -1.27144
 75 H     0.31571    0.46013   -0.69712

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      3.620929    1.248565   24.704036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.817426    1.168606   25.792787    ( 0.0000,  0.0000,  0.0000)
  74 O      3.239703    3.729473   25.349456    ( 0.0000,  0.0000,  0.0000)
  75 H      2.442087    3.327417   25.771561    ( 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  17:18:32  -2.48   +inf  -638.831691    3      1      
iter:   2  17:20:59  -2.47  -2.63  -640.866197    4      1      
iter:   3  17:23:26  -2.54  -1.95  -639.984436    3      1      
iter:   4  17:25:53  -3.03  -2.02  -638.899054    2      1      
iter:   5  17:28:02  -3.43  -2.60  -638.828341    3      1      
iter:   6  17:30:08  -3.94  -3.22  -638.812204    3      1      
iter:   7  17:32:33  -3.76  -3.45  -638.796851    3      1      
iter:   8  17:35:12  -4.55  -3.60  -638.801923    3      1      
iter:   9  17:37:52  -4.57  -3.72  -638.796076    2      1      
iter:  10  17:40:33  -4.89  -3.58  -638.810525    2      1      
iter:  11  17:43:12  -4.66  -3.23  -638.799665    3      1      
iter:  12  17:45:36  -5.18  -3.80  -638.797158    3      1      
iter:  13  17:48:03  -5.32  -4.03  -638.798086    2      1      
iter:  14  17:50:30  -5.57  -4.31  -638.797828    2      1      
iter:  15  17:52:43  -5.91  -4.44  -638.796677    2      1      
iter:  16  17:54:48  -6.38  -4.02  -638.797347    2      1      
iter:  17  17:56:55  -6.18  -4.31  -638.798857    2      1      
iter:  18  17:59:35  -6.49  -4.15  -638.798079    2      1      
iter:  19  18:02:15  -6.98  -4.63  -638.798077    2      1      
iter:  20  18:04:56  -7.05  -4.63  -638.797767    2      1      
iter:  21  18:07:28  -7.52  -5.07  -638.798028    2      1      

Converged after 21 iterations.

Dipole moment: (-56.348081, -48.180923, -0.646176) |e|*Ang

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

Kinetic:       +208.962762
Potential:     -420.545235
External:        +0.000000
XC:            -439.558349
Entropy (-ST):   -1.326817
Local:          +13.006202
--------------------------
Free energy:   -639.461437
Extrapolated:  -638.798028

Fermi level: -5.48195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.39360    0.06499
  0   319     -5.38196    0.05977
  0   320     -5.35179    0.04753
  0   321     -5.25918    0.02162

  1   318     -5.61198    0.34929
  1   319     -5.58155    0.32457
  1   320     -5.54534    0.29039
  1   321     -5.53338    0.27815



Forces in eV/Ang:
  0 O    -0.00154    0.00349    0.78862
  1 Mo    0.00100   -0.00935   -3.09819
  2 Mo   -0.00006    0.00265    2.36410
  3 O     2.46733    0.00069   -0.42484
  4 O    -2.46769    0.00076   -0.42461
  5 O     0.00038    0.00982    2.38707
  6 O    -0.00042    0.00534   -3.05234
  7 Mo    0.00114   -0.17751    0.00798
  8 Mo   -0.00698    0.04147   -0.47389
  9 O     2.59743    0.03178   -0.19272
 10 O    -2.59668    0.03099   -0.19407
 11 O     0.00065   -0.00130    2.29454
 12 O    -0.00408    0.00947    0.02197
 13 Mo    0.02149   -0.05306   -0.02321
 14 Mo   -0.01283    0.02859    0.01239
 15 O     0.01726    0.00403   -0.01544
 16 O    -0.00354    0.00435   -0.00798
 17 O    -0.01866   -0.06754   -0.01433
 18 O     0.00468   -0.02294   -0.02645
 19 Mo   -0.00701   -0.01052    0.11997
 20 Mo   -0.01180   -0.04472   -0.06790
 21 O     0.00618   -0.01690   -0.13506
 22 O     0.04218    0.03689   -0.04227
 23 O     0.02776   -0.00640   -0.12568
 24 O     0.00052    0.00232    0.78962
 25 Mo    0.00098   -0.02158   -3.11295
 26 Mo   -0.00028   -0.00368    2.36289
 27 O     2.47097   -0.00017   -0.42768
 28 O    -2.47044   -0.00084   -0.42796
 29 O    -0.00041    0.02829    2.36791
 30 O    -0.00029   -0.01334   -3.02392
 31 Mo    0.00016    0.23233    0.08839
 32 Mo    0.00284   -0.02196   -0.38655
 33 O     2.62681   -0.01697   -0.24118
 34 O    -2.62727   -0.01921   -0.24522
 35 O    -0.00211    0.07263    2.22355
 36 O     0.00416   -0.01203    0.05273
 37 Mo    0.01591    0.12625    0.12444
 38 Mo   -0.00763   -0.00758   -0.01034
 39 O    -0.01110   -0.02688   -0.00415
 40 O     0.00900   -0.02702   -0.00244
 41 O     0.01232   -0.26301    0.58902
 42 O    -0.00518   -0.01824   -0.01551
 43 Mo    0.12541   -0.01453    0.10209
 44 Mo   -0.32990   -0.35234    0.03895
 45 O    -0.15842    0.16151    0.16045
 46 O     0.04285    0.05676    0.10066
 47 O    -0.01613    0.05749   -0.14644
 48 O     0.00117    0.00382    0.78903
 49 Mo   -0.00263   -0.00884   -3.10920
 50 Mo    0.00012    0.00107    2.35119
 51 O     2.46095    0.00015   -0.42768
 52 O    -2.46054    0.00009   -0.42747
 53 O     0.00083    0.02435    2.37333
 54 O    -0.00075    0.01053   -3.01954
 55 Mo    0.00476   -0.02566    0.28418
 56 Mo   -0.00133   -0.06909   -0.22740
 57 O     2.61252    0.02450   -0.25501
 58 O    -2.61975    0.02615   -0.26102
 59 O    -0.00238   -0.03554    2.42006
 60 O     0.00348   -0.02456    0.07449
 61 Mo   -0.03641    0.16413   -0.05953
 62 Mo   -0.01132   -0.03325   -0.00111
 63 O    -0.01810    0.01584    0.00621
 64 O     0.02377    0.01314    0.00265
 65 O     0.00436   -0.02579    0.03015
 66 O    -0.00822    0.01244   -0.02402
 67 Mo    0.13672    0.08087    0.35456
 68 Mo   -0.09533    0.03082    0.23279
 69 O    -0.16431   -0.35307    0.43581
 70 O     0.07500   -0.18856    0.19059
 71 O    -0.01361   -0.05760   -0.20161
 72 N     0.09508   -0.03980    0.28062
 73 N     0.01871   -0.34637   -0.04321
 74 O    -0.00376    0.63785   -1.35065
 75 H     0.22953    0.45321   -0.62734

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      3.610118    1.243559   24.699720    ( 0.0000,  0.0000,  0.0000)
  73 N      3.817556    1.167153   25.786785    ( 0.0000,  0.0000,  0.0000)
  74 O      3.245063    3.729347   25.343029    ( 0.0000,  0.0000,  0.0000)
  75 H      2.453418    3.319665   25.766776    ( 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  18:12:54  -3.08   +inf  -638.867245    3      1      
iter:   2  18:15:15  -2.60  -2.58  -641.812046    3      1      
iter:   3  18:17:21  -2.89  -1.87  -638.836178    3      1      
iter:   4  18:19:26  -3.79  -2.78  -638.817597    3      1      
iter:   5  18:22:03  -4.25  -3.47  -638.815070    3      1      
iter:   6  18:24:42  -4.42  -3.36  -638.809288    3      1      
iter:   7  18:27:22  -4.72  -3.87  -638.806850    3      1      
iter:   8  18:30:02  -5.02  -4.05  -638.807700    2      1      
iter:   9  18:32:35  -4.91  -4.03  -638.803725    2      1      
iter:  10  18:35:01  -5.36  -3.54  -638.807261    3      1      
iter:  11  18:37:28  -5.77  -4.14  -638.806614    2      1      
iter:  12  18:39:50  -6.03  -4.17  -638.805765    2      1      
iter:  13  18:41:56  -6.11  -4.18  -638.805850    2      1      
iter:  14  18:44:01  -6.20  -4.28  -638.806484    2      1      
iter:  15  18:46:33  -6.62  -4.71  -638.806149    2      1      
iter:  16  18:49:25  -6.83  -4.59  -638.806226    2      1      
iter:  17  18:52:06  -7.08  -4.74  -638.806583    2      1      
iter:  18  18:54:38  -7.35  -4.63  -638.806387    2      1      
iter:  19  18:57:05  -7.42  -4.95  -638.806265    2      1      

Converged after 19 iterations.

Dipole moment: (-56.349093, -48.188777, -0.645305) |e|*Ang

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

Kinetic:       +209.057944
Potential:     -420.625192
External:        +0.000000
XC:            -439.588469
Entropy (-ST):   -1.326799
Local:          +13.012852
--------------------------
Free energy:   -639.469665
Extrapolated:  -638.806265

Fermi level: -5.48036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.39166    0.06483
  0   319     -5.38047    0.05981
  0   320     -5.35100    0.04784
  0   321     -5.25765    0.02163

  1   318     -5.61010    0.34907
  1   319     -5.58036    0.32492
  1   320     -5.54327    0.28991
  1   321     -5.53145    0.27779



Forces in eV/Ang:
  0 O    -0.00148    0.00348    0.78784
  1 Mo    0.00095   -0.00937   -3.09681
  2 Mo   -0.00008    0.00264    2.36593
  3 O     2.46882    0.00070   -0.42414
  4 O    -2.46918    0.00077   -0.42393
  5 O     0.00033    0.00976    2.38787
  6 O    -0.00044    0.00532   -3.05125
  7 Mo    0.00119   -0.17748    0.00911
  8 Mo   -0.00659    0.04150   -0.47286
  9 O     2.59760    0.03182   -0.19210
 10 O    -2.59703    0.03094   -0.19345
 11 O     0.00067   -0.00129    2.29431
 12 O    -0.00391    0.00903    0.02206
 13 Mo    0.01991   -0.05079   -0.02090
 14 Mo   -0.01295    0.02830    0.01297
 15 O     0.01712    0.00350   -0.01563
 16 O    -0.00302    0.00419   -0.00804
 17 O    -0.01196   -0.06632   -0.02391
 18 O     0.00497   -0.02296   -0.02632
 19 Mo   -0.00671   -0.01120    0.11860
 20 Mo   -0.03011   -0.05384   -0.08190
 21 O     0.00751   -0.01714   -0.13329
 22 O     0.03797    0.03181   -0.04996
 23 O     0.02640   -0.00630   -0.12717
 24 O     0.00047    0.00231    0.78884
 25 Mo    0.00099   -0.02154   -3.11156
 26 Mo   -0.00026   -0.00366    2.36472
 27 O     2.47245   -0.00019   -0.42698
 28 O    -2.47191   -0.00086   -0.42729
 29 O    -0.00041    0.02827    2.36870
 30 O    -0.00034   -0.01342   -3.02270
 31 Mo    0.00022    0.23231    0.08944
 32 Mo    0.00261   -0.02196   -0.38537
 33 O     2.62698   -0.01713   -0.24061
 34 O    -2.62751   -0.01917   -0.24464
 35 O    -0.00210    0.07266    2.22332
 36 O     0.00414   -0.01143    0.05246
 37 Mo    0.01451    0.12650    0.12509
 38 Mo   -0.00776   -0.00758   -0.00907
 39 O    -0.01137   -0.02623   -0.00424
 40 O     0.00953   -0.02692   -0.00242
 41 O     0.01206   -0.26328    0.58760
 42 O    -0.00534   -0.01785   -0.01605
 43 Mo    0.12612   -0.01423    0.10269
 44 Mo   -0.32672   -0.35874    0.06961
 45 O    -0.16186    0.15764    0.16182
 46 O     0.04145    0.05928    0.09613
 47 O    -0.01656    0.05966   -0.14869
 48 O     0.00118    0.00384    0.78825
 49 Mo   -0.00254   -0.00884   -3.10784
 50 Mo    0.00012    0.00105    2.35300
 51 O     2.46244    0.00015   -0.42698
 52 O    -2.46206    0.00010   -0.42676
 53 O     0.00079    0.02441    2.37420
 54 O    -0.00080    0.01061   -3.01839
 55 Mo    0.00479   -0.02569    0.28517
 56 Mo   -0.00120   -0.06913   -0.22646
 57 O     2.61291    0.02456   -0.25446
 58 O    -2.62002    0.02618   -0.26032
 59 O    -0.00233   -0.03554    2.41980
 60 O     0.00349   -0.02466    0.07472
 61 Mo   -0.03624    0.16404   -0.05998
 62 Mo   -0.01147   -0.03294    0.00058
 63 O    -0.01812    0.01584    0.00621
 64 O     0.02411    0.01312    0.00256
 65 O     0.00422   -0.02690    0.03084
 66 O    -0.00830    0.01189   -0.02480
 67 Mo    0.13587    0.07954    0.35643
 68 Mo   -0.09581    0.03084    0.22855
 69 O    -0.16491   -0.35287    0.43467
 70 O     0.07579   -0.18773    0.18882
 71 O    -0.01360   -0.05862   -0.20336
 72 N     0.21192    0.01495    0.33730
 73 N     0.04851   -0.33280   -0.04229
 74 O     0.03968    0.67907   -1.36056
 75 H     0.19538    0.45202   -0.61130

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      3.609819    1.248551   24.696173    ( 0.0000,  0.0000,  0.0000)
  73 N      3.814998    1.171084   25.781969    ( 0.0000,  0.0000,  0.0000)
  74 O      3.256129    3.729221   25.332797    ( 0.0000,  0.0000,  0.0000)
  75 H      2.465528    3.327783   25.767053    ( 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  19:02:06  -3.11   +inf  -638.844455    3      1      
iter:   2  19:04:11  -3.50  -3.09  -639.036524    3      1      
iter:   3  19:06:38  -3.84  -2.36  -638.825094    3      1      
iter:   4  19:09:17  -4.37  -3.67  -638.827865    2      1      
iter:   5  19:11:57  -4.76  -3.74  -638.826909    2      1      
iter:   6  19:14:35  -5.06  -3.80  -638.823277    3      1      
iter:   7  19:17:01  -5.18  -3.83  -638.823850    3      1      
iter:   8  19:19:28  -5.58  -4.24  -638.824529    2      1      
iter:   9  19:21:49  -5.79  -4.26  -638.823350    2      1      
iter:  10  19:23:55  -5.90  -3.97  -638.824968    2      1      
iter:  11  19:26:01  -6.30  -4.26  -638.824464    2      1      
iter:  12  19:28:33  -6.27  -4.55  -638.824272    2      1      
iter:  13  19:31:12  -6.60  -4.61  -638.824357    2      1      
iter:  14  19:33:52  -6.77  -4.88  -638.824491    2      1      
iter:  15  19:36:32  -7.28  -4.80  -638.823952    2      1      
iter:  16  19:39:01  -7.21  -4.49  -638.824506    2      1      
iter:  17  19:41:28  -7.32  -4.75  -638.824446    2      1      
iter:  18  19:43:55  -7.66  -5.00  -638.824400    2      1      

Converged after 18 iterations.

Dipole moment: (-56.351604, -48.176385, -0.637857) |e|*Ang

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

Kinetic:       +209.359991
Potential:     -420.872828
External:        +0.000000
XC:            -439.665602
Entropy (-ST):   -1.325180
Local:          +13.016629
--------------------------
Free energy:   -639.486990
Extrapolated:  -638.824400

Fermi level: -5.47351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.38490    0.06487
  0   319     -5.37350    0.05976
  0   320     -5.34374    0.04768
  0   321     -5.25073    0.02162

  1   318     -5.60330    0.34911
  1   319     -5.57326    0.32470
  1   320     -5.53647    0.28996
  1   321     -5.52446    0.27764



Forces in eV/Ang:
  0 O    -0.00149    0.00346    0.78777
  1 Mo    0.00095   -0.00940   -3.09695
  2 Mo   -0.00008    0.00263    2.36524
  3 O     2.46838    0.00069   -0.42437
  4 O    -2.46873    0.00075   -0.42414
  5 O     0.00035    0.00979    2.38779
  6 O    -0.00043    0.00530   -3.05144
  7 Mo    0.00119   -0.17754    0.00841
  8 Mo   -0.00664    0.04149   -0.47285
  9 O     2.59730    0.03180   -0.19244
 10 O    -2.59672    0.03093   -0.19378
 11 O     0.00067   -0.00127    2.29416
 12 O    -0.00396    0.00888    0.02138
 13 Mo    0.02001   -0.04904   -0.02064
 14 Mo   -0.01286    0.02828    0.01290
 15 O     0.01714    0.00348   -0.01564
 16 O    -0.00307    0.00410   -0.00810
 17 O    -0.01263   -0.06757   -0.03382
 18 O     0.00501   -0.02286   -0.02538
 19 Mo   -0.00711   -0.01123    0.11725
 20 Mo   -0.02971   -0.05221   -0.09404
 21 O     0.00928   -0.01720   -0.13365
 22 O     0.03648    0.03118   -0.05114
 23 O     0.02508   -0.00531   -0.12744
 24 O     0.00047    0.00230    0.78878
 25 Mo    0.00100   -0.02146   -3.11170
 26 Mo   -0.00027   -0.00364    2.36403
 27 O     2.47200   -0.00017   -0.42720
 28 O    -2.47146   -0.00084   -0.42751
 29 O    -0.00041    0.02828    2.36874
 30 O    -0.00033   -0.01332   -3.02296
 31 Mo    0.00021    0.23233    0.08876
 32 Mo    0.00260   -0.02192   -0.38519
 33 O     2.62672   -0.01712   -0.24093
 34 O    -2.62723   -0.01918   -0.24497
 35 O    -0.00211    0.07270    2.22327
 36 O     0.00418   -0.01100    0.05130
 37 Mo    0.01436    0.12475    0.12634
 38 Mo   -0.00767   -0.00757   -0.00978
 39 O    -0.01121   -0.02616   -0.00435
 40 O     0.00941   -0.02675   -0.00259
 41 O     0.01151   -0.26109    0.58607
 42 O    -0.00521   -0.01812   -0.01577
 43 Mo    0.12442   -0.01419    0.10380
 44 Mo   -0.32304   -0.36170    0.10743
 45 O    -0.16198    0.15695    0.15677
 46 O     0.04308    0.05958    0.09299
 47 O    -0.01577    0.05918   -0.14766
 48 O     0.00118    0.00386    0.78817
 49 Mo   -0.00255   -0.00889   -3.10796
 50 Mo    0.00012    0.00106    2.35232
 51 O     2.46199    0.00014   -0.42720
 52 O    -2.46160    0.00009   -0.42698
 53 O     0.00079    0.02440    2.37421
 54 O    -0.00079    0.01056   -3.01861
 55 Mo    0.00479   -0.02571    0.28459
 56 Mo   -0.00119   -0.06922   -0.22628
 57 O     2.61261    0.02460   -0.25480
 58 O    -2.61974    0.02622   -0.26069
 59 O    -0.00234   -0.03558    2.41960
 60 O     0.00353   -0.02492    0.07385
 61 Mo   -0.03651    0.16329   -0.06070
 62 Mo   -0.01136   -0.03288    0.00011
 63 O    -0.01797    0.01571    0.00626
 64 O     0.02391    0.01292    0.00264
 65 O     0.00407   -0.02699    0.03075
 66 O    -0.00811    0.01190   -0.02488
 67 Mo    0.13400    0.07808    0.35536
 68 Mo   -0.09529    0.03071    0.22982
 69 O    -0.16460   -0.35186    0.43111
 70 O     0.07585   -0.18734    0.18633
 71 O    -0.01355   -0.05782   -0.20201
 72 N     0.14787   -0.01124    0.14741
 73 N     0.08175   -0.38075    0.18037
 74 O     0.04216    0.68223   -1.37202
 75 H     0.20990    0.46185   -0.63320

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      3.616532    1.252392   24.695702    ( 0.0000,  0.0000,  0.0000)
  73 N      3.815230    1.170228   25.781839    ( 0.0000,  0.0000,  0.0000)
  74 O      3.251191    3.722028   25.333281    ( 0.0000,  0.0000,  0.0000)
  75 H      2.458144    3.323866   25.770658    ( 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  20:01:05  -3.49   +inf  -638.811266    3      1      
iter:   2  20:03:10  -3.44  -3.03  -639.236516    3      1      
iter:   3  20:05:16  -3.68  -2.33  -638.817196    3      1      
iter:   4  20:07:27  -4.56  -3.01  -638.815452    2      1      
iter:   5  20:10:06  -5.12  -3.68  -638.815996    3      1      
iter:   6  20:12:46  -5.33  -3.97  -638.813899    2      1      
iter:   7  20:15:25  -5.61  -4.22  -638.813448    2      1      
iter:   8  20:17:52  -5.40  -4.31  -638.814085    3      1      
iter:   9  20:20:19  -5.64  -4.37  -638.812076    2      1      
iter:  10  20:22:46  -5.95  -3.86  -638.814016    2      1      
iter:  11  20:24:58  -6.35  -4.41  -638.813759    2      1      
iter:  12  20:27:03  -6.61  -4.75  -638.813814    2      1      
iter:  13  20:29:09  -6.96  -4.78  -638.813647    2      1      
iter:  14  20:31:42  -7.27  -4.82  -638.813823    2      1      
iter:  15  20:34:22  -7.21  -4.95  -638.813422    2      1      
iter:  16  20:37:01  -7.67  -4.58  -638.813689    2      1      

Converged after 16 iterations.

Dipole moment: (-56.350563, -48.171365, -0.636443) |e|*Ang

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

Kinetic:       +209.452519
Potential:     -420.940029
External:        +0.000000
XC:            -439.673063
Entropy (-ST):   -1.325870
Local:          +13.009818
--------------------------
Free energy:   -639.476624
Extrapolated:  -638.813689

Fermi level: -5.47211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.38352    0.06488
  0   319     -5.37221    0.05981
  0   320     -5.34250    0.04774
  0   321     -5.24936    0.02162

  1   318     -5.60198    0.34916
  1   319     -5.57203    0.32484
  1   320     -5.53511    0.28999
  1   321     -5.52291    0.27748



Forces in eV/Ang:
  0 O    -0.00153    0.00348    0.78745
  1 Mo    0.00099   -0.00939   -3.09723
  2 Mo   -0.00007    0.00263    2.36495
  3 O     2.46858    0.00069   -0.42461
  4 O    -2.46894    0.00076   -0.42438
  5 O     0.00039    0.00978    2.38740
  6 O    -0.00042    0.00530   -3.05168
  7 Mo    0.00116   -0.17755    0.00817
  8 Mo   -0.00691    0.04157   -0.47321
  9 O     2.59755    0.03178   -0.19278
 10 O    -2.59682    0.03096   -0.19409
 11 O     0.00066   -0.00128    2.29374
 12 O    -0.00404    0.00911    0.02106
 13 Mo    0.02118   -0.04922   -0.02090
 14 Mo   -0.01279    0.02835    0.01334
 15 O     0.01713    0.00365   -0.01566
 16 O    -0.00327    0.00400   -0.00823
 17 O    -0.01694   -0.06992   -0.03390
 18 O     0.00474   -0.02296   -0.02558
 19 Mo   -0.00735   -0.01068    0.11701
 20 Mo   -0.02170   -0.04509   -0.09483
 21 O     0.00907   -0.01885   -0.13514
 22 O     0.03917    0.03320   -0.04566
 23 O     0.02508   -0.00557   -0.12828
 24 O     0.00050    0.00230    0.78846
 25 Mo    0.00100   -0.02153   -3.11201
 26 Mo   -0.00028   -0.00364    2.36375
 27 O     2.47220   -0.00017   -0.42744
 28 O    -2.47167   -0.00085   -0.42774
 29 O    -0.00041    0.02829    2.36839
 30 O    -0.00030   -0.01337   -3.02322
 31 Mo    0.00016    0.23233    0.08854
 32 Mo    0.00275   -0.02195   -0.38556
 33 O     2.62696   -0.01704   -0.24125
 34 O    -2.62740   -0.01924   -0.24529
 35 O    -0.00210    0.07270    2.22299
 36 O     0.00422   -0.01108    0.05112
 37 Mo    0.01510    0.12373    0.12750
 38 Mo   -0.00755   -0.00756   -0.00935
 39 O    -0.01118   -0.02638   -0.00451
 40 O     0.00931   -0.02656   -0.00278
 41 O     0.01211   -0.26009    0.58891
 42 O    -0.00523   -0.01808   -0.01608
 43 Mo    0.12419   -0.01540    0.10269
 44 Mo   -0.32907   -0.36295    0.08478
 45 O    -0.15973    0.16101    0.15560
 46 O     0.04457    0.05742    0.09051
 47 O    -0.01759    0.05931   -0.14725
 48 O     0.00118    0.00385    0.78785
 49 Mo   -0.00262   -0.00884   -3.10825
 50 Mo    0.00012    0.00106    2.35204
 51 O     2.46221    0.00014   -0.42744
 52 O    -2.46181    0.00008   -0.42723
 53 O     0.00082    0.02442    2.37381
 54 O    -0.00076    0.01061   -3.01886
 55 Mo    0.00480   -0.02570    0.28437
 56 Mo   -0.00127   -0.06928   -0.22652
 57 O     2.61270    0.02457   -0.25509
 58 O    -2.61998    0.02620   -0.26106
 59 O    -0.00235   -0.03557    2.41926
 60 O     0.00349   -0.02514    0.07337
 61 Mo   -0.03685    0.16387   -0.06035
 62 Mo   -0.01129   -0.03297    0.00058
 63 O    -0.01818    0.01573    0.00602
 64 O     0.02388    0.01288    0.00254
 65 O     0.00416   -0.02669    0.03105
 66 O    -0.00807    0.01196   -0.02521
 67 Mo    0.13461    0.07849    0.35427
 68 Mo   -0.09545    0.03183    0.22998
 69 O    -0.16529   -0.35284    0.43490
 70 O     0.07644   -0.18760    0.18992
 71 O    -0.01364   -0.05813   -0.20118
 72 N     0.06792   -0.07753    0.11707
 73 N     0.08212   -0.39543    0.25035
 74 O    -0.06546    0.66700   -1.29351
 75 H     0.26757    0.49140   -0.67284

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      3.625001    1.254614   24.695658    ( 0.0000,  0.0000,  0.0000)
  73 N      3.821392    1.166841   25.781762    ( 0.0000,  0.0000,  0.0000)
  74 O      3.232187    3.710275   25.343726    ( 0.0000,  0.0000,  0.0000)
  75 H      2.436423    3.307215   25.776070    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:52:30  -2.76   +inf  -638.770050    3      1      
iter:   2  20:55:09  -3.22  -3.09  -639.002655    3      1      
iter:   3  20:57:49  -3.31  -2.48  -639.047915    3      1      
iter:   4  21:00:29  -3.64  -2.32  -638.784740    3      1      
iter:   5  21:03:04  -4.14  -3.14  -638.783887    3      1      
iter:   6  21:05:29  -4.73  -3.58  -638.778572    3      1      
iter:   7  21:07:56  -4.80  -3.86  -638.775375    2      1      
iter:   8  21:10:22  -5.16  -3.98  -638.778549    3      1      
iter:   9  21:12:27  -5.03  -3.98  -638.778459    2      1      
iter:  10  21:14:33  -5.07  -3.88  -638.775662    2      1      
iter:  11  21:16:44  -5.74  -4.24  -638.776317    2      1      
iter:  12  21:19:24  -6.19  -4.47  -638.776492    2      1      
iter:  13  21:22:03  -6.39  -4.54  -638.775784    2      1      
iter:  14  21:24:42  -6.36  -4.24  -638.777527    2      1      
iter:  15  21:27:21  -6.37  -4.11  -638.776339    2      1      
iter:  16  21:30:00  -6.57  -4.53  -638.776485    2      1      
iter:  17  21:32:22  -7.06  -4.83  -638.776678    2      1      
iter:  18  21:34:50  -7.38  -4.72  -638.776651    2      1      
iter:  19  21:37:17  -7.54  -4.80  -638.776519    2      1      

Converged after 19 iterations.

Dipole moment: (-56.347069, -48.171371, -0.641606) |e|*Ang

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

Kinetic:       +209.408390
Potential:     -420.883026
External:        +0.000000
XC:            -439.648214
Entropy (-ST):   -1.327559
Local:          +13.010109
--------------------------
Free energy:   -639.440298
Extrapolated:  -638.776519

Fermi level: -5.47717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.38858    0.06488
  0   319     -5.37727    0.05981
  0   320     -5.34743    0.04769
  0   321     -5.25447    0.02163

  1   318     -5.60709    0.34920
  1   319     -5.57690    0.32468
  1   320     -5.54052    0.29034
  1   321     -5.52816    0.27768



Forces in eV/Ang:
  0 O    -0.00155    0.00351    0.78770
  1 Mo    0.00101   -0.00937   -3.09715
  2 Mo   -0.00007    0.00263    2.36505
  3 O     2.46841    0.00066   -0.42449
  4 O    -2.46878    0.00074   -0.42425
  5 O     0.00040    0.00982    2.38760
  6 O    -0.00041    0.00533   -3.05137
  7 Mo    0.00112   -0.17756    0.00894
  8 Mo   -0.00711    0.04158   -0.47300
  9 O     2.59731    0.03180   -0.19223
 10 O    -2.59650    0.03101   -0.19352
 11 O     0.00065   -0.00132    2.29453
 12 O    -0.00424    0.00964    0.02206
 13 Mo    0.02235   -0.05021   -0.02181
 14 Mo   -0.01275    0.02857    0.01240
 15 O     0.01705    0.00392   -0.01550
 16 O    -0.00334    0.00402   -0.00819
 17 O    -0.02034   -0.07264   -0.03333
 18 O     0.00461   -0.02310   -0.02638
 19 Mo   -0.00849   -0.01100    0.11841
 20 Mo   -0.01074   -0.02947   -0.08666
 21 O     0.00912   -0.01922   -0.13780
 22 O     0.04040    0.03466   -0.04301
 23 O     0.02378   -0.00468   -0.12522
 24 O     0.00053    0.00233    0.78876
 25 Mo    0.00098   -0.02170   -3.11197
 26 Mo   -0.00030   -0.00363    2.36385
 27 O     2.47206   -0.00016   -0.42732
 28 O    -2.47152   -0.00083   -0.42761
 29 O    -0.00042    0.02830    2.36849
 30 O    -0.00028   -0.01337   -3.02286
 31 Mo    0.00010    0.23235    0.08929
 32 Mo    0.00292   -0.02192   -0.38538
 33 O     2.62677   -0.01696   -0.24067
 34 O    -2.62715   -0.01932   -0.24472
 35 O    -0.00209    0.07270    2.22351
 36 O     0.00425   -0.01151    0.05289
 37 Mo    0.01587    0.12302    0.12742
 38 Mo   -0.00741   -0.00749   -0.01009
 39 O    -0.01119   -0.02685   -0.00443
 40 O     0.00929   -0.02659   -0.00278
 41 O     0.01353   -0.26072    0.59622
 42 O    -0.00512   -0.01788   -0.01561
 43 Mo    0.12668   -0.01446    0.10425
 44 Mo   -0.34366   -0.36963    0.02260
 45 O    -0.15721    0.16413    0.16139
 46 O     0.04416    0.05556    0.08966
 47 O    -0.01937    0.05767   -0.14505
 48 O     0.00118    0.00380    0.78813
 49 Mo   -0.00268   -0.00869   -3.10821
 50 Mo    0.00012    0.00103    2.35211
 51 O     2.46202    0.00016   -0.42733
 52 O    -2.46160    0.00010   -0.42712
 53 O     0.00085    0.02434    2.37391
 54 O    -0.00075    0.01057   -3.01851
 55 Mo    0.00480   -0.02567    0.28506
 56 Mo   -0.00133   -0.06931   -0.22622
 57 O     2.61236    0.02452   -0.25448
 58 O    -2.61974    0.02615   -0.26056
 59 O    -0.00236   -0.03555    2.41991
 60 O     0.00336   -0.02563    0.07450
 61 Mo   -0.03704    0.16547   -0.06035
 62 Mo   -0.01127   -0.03323   -0.00068
 63 O    -0.01831    0.01591    0.00619
 64 O     0.02376    0.01308    0.00275
 65 O     0.00427   -0.02645    0.03099
 66 O    -0.00803    0.01215   -0.02456
 67 Mo    0.13831    0.08018    0.35276
 68 Mo   -0.09617    0.03388    0.22746
 69 O    -0.16417   -0.35507    0.44011
 70 O     0.07468   -0.18895    0.19475
 71 O    -0.01438   -0.05807   -0.20007
 72 N    -0.01040   -0.09588    0.11276
 73 N     0.10930   -0.37539    0.24896
 74 O    -0.12151    0.68606   -1.24701
 75 H     0.33435    0.52246   -0.70075

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      3.630722    1.255061   24.695820    ( 0.0000,  0.0000,  0.0000)
  73 N      3.828818    1.163319   25.781493    ( 0.0000,  0.0000,  0.0000)
  74 O      3.212550    3.700577   25.355787    ( 0.0000,  0.0000,  0.0000)
  75 H      2.415104    3.289115   25.780355    ( 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  21:48:00  -2.76   +inf  -638.751414    3      1      
iter:   2  21:50:39  -2.71  -2.74  -640.004096    4      1      
iter:   3  21:53:19  -2.77  -2.07  -639.527200    3      1      
iter:   4  21:55:58  -3.27  -2.11  -638.793178    2      1      
iter:   5  21:58:37  -3.67  -2.74  -638.759735    3      1      
iter:   6  22:01:06  -4.22  -3.31  -638.746674    3      1      
iter:   7  22:03:32  -4.09  -3.58  -638.736316    3      1      
iter:   8  22:05:59  -5.07  -3.88  -638.739117    3      1      
iter:   9  22:08:26  -5.05  -3.93  -638.736017    2      1      
iter:  10  22:10:32  -5.29  -3.91  -638.742601    3      1      
iter:  11  22:12:38  -5.26  -3.58  -638.738797    2      1      
iter:  12  22:14:44  -5.62  -3.96  -638.736764    2      1      
iter:  13  22:17:22  -5.80  -4.15  -638.736295    2      1      
iter:  14  22:20:01  -6.16  -4.06  -638.737699    2      1      
iter:  15  22:22:40  -6.54  -4.46  -638.736859    2      1      
iter:  16  22:25:20  -6.81  -4.31  -638.737462    2      1      
iter:  17  22:28:00  -6.72  -4.81  -638.737427    2      1      
iter:  18  22:30:39  -6.91  -4.66  -638.737339    2      1      
iter:  19  22:33:18  -7.08  -4.67  -638.737316    2      1      
iter:  20  22:35:45  -7.29  -4.92  -638.737399    2      1      
iter:  21  22:38:13  -7.62  -5.19  -638.737271    2      1      

Converged after 21 iterations.

Dipole moment: (-56.342937, -48.174421, -0.648769) |e|*Ang

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

Kinetic:       +209.382750
Potential:     -420.846427
External:        +0.000000
XC:            -439.622184
Entropy (-ST):   -1.330107
Local:          +13.013644
--------------------------
Free energy:   -639.402324
Extrapolated:  -638.737271

Fermi level: -5.48364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.39504    0.06487
  0   319     -5.38391    0.05988
  0   320     -5.35433    0.04785
  0   321     -5.26098    0.02164

  1   318     -5.61363    0.34925
  1   319     -5.58370    0.32496
  1   320     -5.54704    0.29040
  1   321     -5.53481    0.27787



Forces in eV/Ang:
  0 O    -0.00156    0.00355    0.78774
  1 Mo    0.00102   -0.00930   -3.09699
  2 Mo   -0.00007    0.00265    2.36572
  3 O     2.46917    0.00069   -0.42430
  4 O    -2.46953    0.00078   -0.42406
  5 O     0.00041    0.00981    2.38809
  6 O    -0.00040    0.00534   -3.05113
  7 Mo    0.00109   -0.17750    0.00937
  8 Mo   -0.00719    0.04169   -0.47315
  9 O     2.59757    0.03180   -0.19206
 10 O    -2.59671    0.03100   -0.19334
 11 O     0.00064   -0.00138    2.29441
 12 O    -0.00431    0.00994    0.02282
 13 Mo    0.02298   -0.05111   -0.02149
 14 Mo   -0.01272    0.02869    0.01333
 15 O     0.01705    0.00406   -0.01545
 16 O    -0.00337    0.00402   -0.00820
 17 O    -0.02212   -0.07444   -0.03164
 18 O     0.00450   -0.02330   -0.02672
 19 Mo   -0.00850   -0.01044    0.11931
 20 Mo   -0.00878   -0.01971   -0.08135
 21 O     0.00850   -0.02058   -0.13878
 22 O     0.04253    0.03562   -0.03936
 23 O     0.02395   -0.00516   -0.12553
 24 O     0.00055    0.00232    0.78882
 25 Mo    0.00097   -0.02191   -3.11185
 26 Mo   -0.00031   -0.00367    2.36455
 27 O     2.47281   -0.00018   -0.42714
 28 O    -2.47228   -0.00085   -0.42741
 29 O    -0.00042    0.02830    2.36897
 30 O    -0.00028   -0.01345   -3.02254
 31 Mo    0.00006    0.23232    0.08974
 32 Mo    0.00301   -0.02196   -0.38562
 33 O     2.62703   -0.01687   -0.24050
 34 O    -2.62737   -0.01931   -0.24455
 35 O    -0.00208    0.07265    2.22341
 36 O     0.00426   -0.01185    0.05424
 37 Mo    0.01630    0.12270    0.12834
 38 Mo   -0.00732   -0.00758   -0.00912
 39 O    -0.01126   -0.02708   -0.00442
 40 O     0.00939   -0.02660   -0.00282
 41 O     0.01461   -0.26226    0.60234
 42 O    -0.00521   -0.01798   -0.01611
 43 Mo    0.13017   -0.01514    0.10354
 44 Mo   -0.35609   -0.37044   -0.04649
 45 O    -0.15358    0.16790    0.16636
 46 O     0.04196    0.05468    0.08857
 47 O    -0.02175    0.05730   -0.14390
 48 O     0.00117    0.00377    0.78817
 49 Mo   -0.00270   -0.00855   -3.10806
 50 Mo    0.00013    0.00104    2.35280
 51 O     2.46280    0.00016   -0.42712
 52 O    -2.46237    0.00009   -0.42693
 53 O     0.00086    0.02431    2.37435
 54 O    -0.00075    0.01061   -3.01815
 55 Mo    0.00482   -0.02566    0.28549
 56 Mo   -0.00137   -0.06930   -0.22639
 57 O     2.61248    0.02446   -0.25431
 58 O    -2.61994    0.02608   -0.26043
 59 O    -0.00236   -0.03548    2.41990
 60 O     0.00326   -0.02596    0.07502
 61 Mo   -0.03707    0.16706   -0.05909
 62 Mo   -0.01129   -0.03333   -0.00003
 63 O    -0.01864    0.01606    0.00602
 64 O     0.02394    0.01327    0.00257
 65 O     0.00434   -0.02633    0.03154
 66 O    -0.00810    0.01270   -0.02489
 67 Mo    0.14187    0.08141    0.35275
 68 Mo   -0.09740    0.03577    0.22453
 69 O    -0.16450   -0.35691    0.44686
 70 O     0.07452   -0.18967    0.20069
 71 O    -0.01486   -0.05837   -0.20035
 72 N    -0.01124   -0.10880    0.13054
 73 N     0.06507   -0.38241    0.23752
 74 O    -0.15788    0.63139   -1.18064
 75 H     0.39665    0.55813   -0.71885

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      3.636436    1.253919   24.696225    ( 0.0000,  0.0000,  0.0000)
  73 N      3.834698    1.158609   25.781737    ( 0.0000,  0.0000,  0.0000)
  74 O      3.192023    3.688207   25.366675    ( 0.0000,  0.0000,  0.0000)
  75 H      2.395580    3.268149   25.783344    ( 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  22:45:59  -2.72   +inf  -638.707371    3      1      
iter:   2  22:48:04  -3.16  -2.94  -638.756366    3      1      
iter:   3  22:50:36  -3.45  -2.67  -638.925022    3      1      
iter:   4  22:53:15  -3.69  -2.48  -638.701879    3      1      
iter:   5  22:55:55  -4.41  -3.02  -638.704286    3      1      
iter:   6  22:58:34  -4.68  -3.66  -638.699761    2      1      
iter:   7  23:01:14  -5.30  -3.87  -638.699334    2      1      
iter:   8  23:03:53  -5.03  -4.09  -638.699744    3      1      
iter:   9  23:06:33  -5.10  -3.96  -638.698378    3      1      
iter:  10  23:09:12  -5.20  -3.86  -638.699946    2      1      
iter:  11  23:11:52  -5.92  -4.12  -638.699281    2      1      
iter:  12  23:14:31  -6.22  -4.35  -638.700334    2      1      
iter:  13  23:17:10  -6.15  -4.12  -638.698513    2      1      
iter:  14  23:19:49  -6.36  -4.15  -638.699447    2      1      
iter:  15  23:22:16  -6.08  -4.66  -638.699694    2      1      
iter:  16  23:24:44  -6.27  -4.49  -638.699248    2      1      
iter:  17  23:27:12  -7.06  -4.68  -638.699577    2      1      
iter:  18  23:29:39  -7.25  -4.65  -638.699736    2      1      
iter:  19  23:31:53  -7.17  -4.55  -638.699157    2      1      
iter:  20  23:33:59  -7.24  -4.66  -638.699318    2      1      
iter:  21  23:36:05  -7.62  -5.23  -638.699435    2      1      

Converged after 21 iterations.

Dipole moment: (-56.337998, -48.180534, -0.654636) |e|*Ang

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

Kinetic:       +209.459177
Potential:     -420.880749
External:        +0.000000
XC:            -439.622428
Entropy (-ST):   -1.331611
Local:          +13.010370
--------------------------
Free energy:   -639.365240
Extrapolated:  -638.699435

Fermi level: -5.48966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.40122    0.06495
  0   319     -5.38984    0.05984
  0   320     -5.35988    0.04768
  0   321     -5.26698    0.02164

  1   318     -5.61978    0.34935
  1   319     -5.58936    0.32465
  1   320     -5.55348    0.29082
  1   321     -5.54111    0.27816



Forces in eV/Ang:
  0 O    -0.00157    0.00359    0.78849
  1 Mo    0.00103   -0.00929   -3.09731
  2 Mo   -0.00007    0.00265    2.36537
  3 O     2.46825    0.00067   -0.42431
  4 O    -2.46862    0.00076   -0.42407
  5 O     0.00042    0.00989    2.38773
  6 O    -0.00040    0.00535   -3.05183
  7 Mo    0.00108   -0.17757    0.00844
  8 Mo   -0.00732    0.04167   -0.47467
  9 O     2.59722    0.03180   -0.19248
 10 O    -2.59630    0.03101   -0.19375
 11 O     0.00064   -0.00142    2.29427
 12 O    -0.00441    0.01065    0.02325
 13 Mo    0.02367   -0.05200   -0.02255
 14 Mo   -0.01269    0.02884    0.01254
 15 O     0.01720    0.00421   -0.01577
 16 O    -0.00360    0.00405   -0.00859
 17 O    -0.02415   -0.07575   -0.02882
 18 O     0.00430   -0.02342   -0.02726
 19 Mo   -0.00842   -0.00993    0.11803
 20 Mo   -0.00544   -0.01255   -0.07866
 21 O     0.00914   -0.02150   -0.14355
 22 O     0.04339    0.03702   -0.03876
 23 O     0.02484   -0.00519   -0.12476
 24 O     0.00057    0.00232    0.78962
 25 Mo    0.00096   -0.02206   -3.11221
 26 Mo   -0.00032   -0.00369    2.36418
 27 O     2.47190   -0.00017   -0.42715
 28 O    -2.47136   -0.00084   -0.42741
 29 O    -0.00042    0.02826    2.36848
 30 O    -0.00027   -0.01343   -3.02322
 31 Mo    0.00004    0.23243    0.08883
 32 Mo    0.00312   -0.02195   -0.38714
 33 O     2.62671   -0.01682   -0.24091
 34 O    -2.62701   -0.01936   -0.24497
 35 O    -0.00206    0.07268    2.22323
 36 O     0.00427   -0.01233    0.05533
 37 Mo    0.01678    0.12283    0.12735
 38 Mo   -0.00726   -0.00754   -0.01016
 39 O    -0.01102   -0.02729   -0.00476
 40 O     0.00914   -0.02656   -0.00318
 41 O     0.01619   -0.26382    0.61049
 42 O    -0.00540   -0.01782   -0.01600
 43 Mo    0.13414   -0.01453    0.10161
 44 Mo   -0.37048   -0.37420   -0.11786
 45 O    -0.15057    0.17027    0.16955
 46 O     0.04024    0.05221    0.08604
 47 O    -0.02309    0.05641   -0.14367
 48 O     0.00116    0.00374    0.78894
 49 Mo   -0.00273   -0.00839   -3.10841
 50 Mo    0.00014    0.00105    2.35244
 51 O     2.46187    0.00018   -0.42713
 52 O    -2.46143    0.00010   -0.42694
 53 O     0.00088    0.02424    2.37394
 54 O    -0.00074    0.01056   -3.01883
 55 Mo    0.00483   -0.02566    0.28460
 56 Mo   -0.00141   -0.06928   -0.22789
 57 O     2.61204    0.02442   -0.25467
 58 O    -2.61959    0.02603   -0.26083
 59 O    -0.00236   -0.03549    2.41980
 60 O     0.00321   -0.02640    0.07579
 61 Mo   -0.03714    0.16884   -0.05962
 62 Mo   -0.01131   -0.03352   -0.00150
 63 O    -0.01857    0.01605    0.00590
 64 O     0.02375    0.01330    0.00249
 65 O     0.00445   -0.02636    0.03070
 66 O    -0.00820    0.01284   -0.02461
 67 Mo    0.14557    0.08233    0.34977
 68 Mo   -0.09837    0.03845    0.22151
 69 O    -0.16323   -0.35916    0.45122
 70 O     0.07332   -0.19124    0.20534
 71 O    -0.01519   -0.05776   -0.20012
 72 N     0.03181   -0.10302    0.14338
 73 N     0.08599   -0.38466    0.21962
 74 O    -0.10348    0.63028   -1.14915
 75 H     0.37106    0.55165   -0.69805

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      3.640692    1.253580   24.696304    ( 0.0000,  0.0000,  0.0000)
  73 N      3.839712    1.154194   25.781931    ( 0.0000,  0.0000,  0.0000)
  74 O      3.175337    3.677342   25.376210    ( 0.0000,  0.0000,  0.0000)
  75 H      2.381118    3.252464   25.785914    ( 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  23:45:45  -2.89   +inf  -638.703688    3      1      
iter:   2  23:48:25  -2.52  -2.63  -640.766896    4      1      
iter:   3  23:51:04  -2.48  -1.95  -640.640139    3      1      
iter:   4  23:53:44  -2.95  -1.91  -638.854055    3      1      
iter:   5  23:56:23  -3.25  -2.50  -638.712301    3      1      
iter:   6  23:59:03  -3.85  -3.18  -638.689297    3      1      
iter:   7  00:01:41  -3.53  -3.42  -638.668206    3      1      
iter:   8  00:04:22  -4.38  -3.38  -638.672146    3      1      
iter:   9  00:07:01  -4.99  -3.83  -638.668913    2      1      
iter:  10  00:09:41  -5.21  -3.87  -638.672097    2      1      
iter:  11  00:12:06  -5.17  -3.73  -638.669376    2      1      
iter:  12  00:14:37  -5.35  -4.10  -638.669482    2      1      
iter:  13  00:17:04  -5.51  -4.25  -638.668358    2      1      
iter:  14  00:19:30  -5.86  -4.19  -638.669497    2      1      
iter:  15  00:21:45  -6.14  -4.34  -638.668307    2      1      
iter:  16  00:23:51  -6.54  -4.23  -638.668388    2      1      
iter:  17  00:25:57  -6.71  -4.30  -638.668802    2      1      
iter:  18  00:28:02  -6.52  -4.62  -638.669003    2      1      
iter:  19  00:30:17  -6.56  -4.85  -638.669393    2      1      
iter:  20  00:32:56  -7.26  -4.56  -638.668990    2      1      
iter:  21  00:35:35  -7.57  -5.02  -638.669112    2      1      

Converged after 21 iterations.

Dipole moment: (-56.333865, -48.184999, -0.660400) |e|*Ang

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

Kinetic:       +209.622380
Potential:     -420.983419
External:        +0.000000
XC:            -439.641494
Entropy (-ST):   -1.333421
Local:          +13.000131
--------------------------
Free energy:   -639.335823
Extrapolated:  -638.669112

Fermi level: -5.49527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.40701    0.06503
  0   319     -5.39549    0.05986
  0   320     -5.36538    0.04764
  0   321     -5.27258    0.02164

  1   318     -5.62557    0.34949
  1   319     -5.59504    0.32471
  1   320     -5.55932    0.29106
  1   321     -5.54690    0.27835



Forces in eV/Ang:
  0 O    -0.00157    0.00363    0.78883
  1 Mo    0.00104   -0.00927   -3.09779
  2 Mo   -0.00007    0.00266    2.36466
  3 O     2.46777    0.00067   -0.42451
  4 O    -2.46813    0.00077   -0.42427
  5 O     0.00043    0.00990    2.38766
  6 O    -0.00039    0.00536   -3.05220
  7 Mo    0.00105   -0.17752    0.00812
  8 Mo   -0.00738    0.04174   -0.47537
  9 O     2.59736    0.03180   -0.19242
 10 O    -2.59640    0.03102   -0.19370
 11 O     0.00063   -0.00145    2.29447
 12 O    -0.00447    0.01090    0.02407
 13 Mo    0.02425   -0.05288   -0.02210
 14 Mo   -0.01270    0.02894    0.01336
 15 O     0.01732    0.00442   -0.01544
 16 O    -0.00377    0.00414   -0.00832
 17 O    -0.02546   -0.07734   -0.02785
 18 O     0.00420   -0.02357   -0.02706
 19 Mo   -0.00849   -0.00971    0.11704
 20 Mo   -0.00384   -0.00476   -0.07381
 21 O     0.00908   -0.02273   -0.14595
 22 O     0.04474    0.03765   -0.03673
 23 O     0.02434   -0.00620   -0.12707
 24 O     0.00059    0.00233    0.78997
 25 Mo    0.00095   -0.02220   -3.11271
 26 Mo   -0.00033   -0.00371    2.36346
 27 O     2.47142   -0.00017   -0.42735
 28 O    -2.47088   -0.00083   -0.42760
 29 O    -0.00043    0.02826    2.36837
 30 O    -0.00027   -0.01344   -3.02357
 31 Mo    0.00000    0.23241    0.08852
 32 Mo    0.00320   -0.02196   -0.38784
 33 O     2.62689   -0.01675   -0.24088
 34 O    -2.62716   -0.01937   -0.24494
 35 O    -0.00205    0.07270    2.22334
 36 O     0.00428   -0.01261    0.05677
 37 Mo    0.01714    0.12271    0.12821
 38 Mo   -0.00722   -0.00750   -0.00939
 39 O    -0.01089   -0.02756   -0.00444
 40 O     0.00902   -0.02666   -0.00292
 41 O     0.01710   -0.26500    0.61753
 42 O    -0.00547   -0.01782   -0.01596
 43 Mo    0.13674   -0.01460    0.09919
 44 Mo   -0.37993   -0.37632   -0.17920
 45 O    -0.14823    0.17303    0.17351
 46 O     0.03923    0.05114    0.08333
 47 O    -0.02549    0.05682   -0.14573
 48 O     0.00115    0.00370    0.78929
 49 Mo   -0.00275   -0.00827   -3.10889
 50 Mo    0.00014    0.00106    2.35172
 51 O     2.46138    0.00019   -0.42732
 52 O    -2.46093    0.00011   -0.42715
 53 O     0.00089    0.02420    2.37382
 54 O    -0.00074    0.01053   -3.01917
 55 Mo    0.00482   -0.02565    0.28433
 56 Mo   -0.00142   -0.06924   -0.22865
 57 O     2.61210    0.02437   -0.25462
 58 O    -2.61971    0.02597   -0.26082
 59 O    -0.00237   -0.03548    2.41997
 60 O     0.00314   -0.02680    0.07651
 61 Mo   -0.03703    0.17019   -0.05841
 62 Mo   -0.01136   -0.03373   -0.00105
 63 O    -0.01858    0.01610    0.00624
 64 O     0.02367    0.01342    0.00278
 65 O     0.00448   -0.02635    0.03039
 66 O    -0.00822    0.01311   -0.02433
 67 Mo    0.14793    0.08320    0.34744
 68 Mo   -0.09894    0.04046    0.21894
 69 O    -0.16295   -0.36066    0.45641
 70 O     0.07328   -0.19236    0.21068
 71 O    -0.01543   -0.05773   -0.20149
 72 N     0.06904   -0.10817    0.21432
 73 N     0.09557   -0.37439    0.13953
 74 O    -0.00512    0.67070   -1.16285
 75 H     0.26981    0.48900   -0.64604

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      3.646018    1.253094   24.697064    ( 0.0000,  0.0000,  0.0000)
  73 N      3.845526    1.148300   25.782394    ( 0.0000,  0.0000,  0.0000)
  74 O      3.155696    3.665631   25.388219    ( 0.0000,  0.0000,  0.0000)
  75 H      2.362155    3.234421   25.789545    ( 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  00:41:17  -2.74   +inf  -638.668706    3      1      
iter:   2  00:43:57  -2.47  -2.62  -640.972392    4      1      
iter:   3  00:46:36  -2.44  -1.93  -640.664074    3      1      
iter:   4  00:49:16  -2.95  -1.90  -638.824471    3      1      
iter:   5  00:51:55  -3.25  -2.49  -638.680922    3      1      
iter:   6  00:54:34  -3.83  -3.12  -638.654711    3      1      
iter:   7  00:57:13  -3.51  -3.39  -638.631162    3      1      
iter:   8  00:59:53  -4.34  -3.35  -638.635677    3      1      
iter:   9  01:02:33  -4.96  -3.78  -638.632749    2      1      
iter:  10  01:05:03  -5.05  -3.93  -638.636491    2      1      
iter:  11  01:07:29  -5.13  -3.59  -638.632268    2      1      
iter:  12  01:09:56  -5.30  -4.03  -638.633797    3      1      
iter:  13  01:12:23  -5.52  -3.94  -638.632268    2      1      
iter:  14  01:14:29  -5.75  -4.34  -638.632523    2      1      
iter:  15  01:16:34  -6.00  -4.48  -638.631345    2      1      
iter:  16  01:18:39  -6.50  -4.11  -638.631544    2      1      
iter:  17  01:21:09  -6.81  -4.20  -638.631566    2      1      
iter:  18  01:23:49  -6.67  -4.20  -638.632160    2      1      
iter:  19  01:26:27  -6.66  -4.62  -638.632169    2      1      
iter:  20  01:29:15  -7.14  -4.71  -638.632087    2      1      
iter:  21  01:31:54  -6.76  -4.63  -638.632622    2      1      
iter:  22  01:34:33  -7.52  -4.81  -638.632427    2      1      

Converged after 22 iterations.

Dipole moment: (-56.329769, -48.192165, -0.667124) |e|*Ang

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

Kinetic:       +209.635455
Potential:     -420.967288
External:        +0.000000
XC:            -439.640143
Entropy (-ST):   -1.335642
Local:          +13.007370
--------------------------
Free energy:   -639.300249
Extrapolated:  -638.632427

Fermi level: -5.50175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.41359    0.06508
  0   319     -5.40205    0.05990
  0   320     -5.37191    0.04765
  0   321     -5.27910    0.02164

  1   318     -5.63219    0.34959
  1   319     -5.60157    0.32476
  1   320     -5.56607    0.29132
  1   321     -5.55361    0.27859



Forces in eV/Ang:
  0 O    -0.00157    0.00367    0.78910
  1 Mo    0.00104   -0.00922   -3.09843
  2 Mo   -0.00007    0.00266    2.36446
  3 O     2.46789    0.00067   -0.42466
  4 O    -2.46825    0.00078   -0.42441
  5 O     0.00045    0.00992    2.38750
  6 O    -0.00039    0.00537   -3.05247
  7 Mo    0.00103   -0.17755    0.00814
  8 Mo   -0.00748    0.04179   -0.47574
  9 O     2.59746    0.03179   -0.19221
 10 O    -2.59648    0.03101   -0.19349
 11 O     0.00062   -0.00148    2.29464
 12 O    -0.00452    0.01141    0.02483
 13 Mo    0.02478   -0.05386   -0.02246
 14 Mo   -0.01263    0.02911    0.01363
 15 O     0.01736    0.00462   -0.01533
 16 O    -0.00390    0.00422   -0.00826
 17 O    -0.02744   -0.07908   -0.02470
 18 O     0.00409   -0.02389   -0.02814
 19 Mo   -0.00875   -0.00972    0.11894
 20 Mo   -0.00054    0.00436   -0.06654
 21 O     0.00846   -0.02336   -0.14681
 22 O     0.04647    0.03882   -0.03374
 23 O     0.02415   -0.00617   -0.12596
 24 O     0.00061    0.00233    0.79028
 25 Mo    0.00093   -0.02240   -3.11338
 26 Mo   -0.00034   -0.00372    2.36325
 27 O     2.47155   -0.00018   -0.42749
 28 O    -2.47101   -0.00084   -0.42774
 29 O    -0.00043    0.02825    2.36814
 30 O    -0.00026   -0.01350   -3.02383
 31 Mo   -0.00003    0.23247    0.08859
 32 Mo    0.00329   -0.02199   -0.38828
 33 O     2.62701   -0.01666   -0.24068
 34 O    -2.62726   -0.01937   -0.24474
 35 O    -0.00204    0.07264    2.22354
 36 O     0.00427   -0.01313    0.05812
 37 Mo    0.01755    0.12255    0.12813
 38 Mo   -0.00711   -0.00751   -0.00927
 39 O    -0.01082   -0.02784   -0.00436
 40 O     0.00895   -0.02675   -0.00292
 41 O     0.01797   -0.26648    0.62362
 42 O    -0.00544   -0.01792   -0.01602
 43 Mo    0.13991   -0.01411    0.10051
 44 Mo   -0.38962   -0.37645   -0.24879
 45 O    -0.14524    0.17582    0.17938
 46 O     0.03739    0.05012    0.08365
 47 O    -0.02777    0.05610   -0.14371
 48 O     0.00114    0.00366    0.78958
 49 Mo   -0.00276   -0.00812   -3.10955
 50 Mo    0.00014    0.00106    2.35151
 51 O     2.46151    0.00019   -0.42747
 52 O    -2.46105    0.00011   -0.42730
 53 O     0.00090    0.02415    2.37360
 54 O    -0.00073    0.01055   -3.01942
 55 Mo    0.00483   -0.02565    0.28438
 56 Mo   -0.00146   -0.06921   -0.22905
 57 O     2.61210    0.02432   -0.25441
 58 O    -2.61977    0.02590   -0.26064
 59 O    -0.00238   -0.03541    2.42022
 60 O     0.00305   -0.02705    0.07733
 61 Mo   -0.03684    0.17177   -0.05773
 62 Mo   -0.01136   -0.03392   -0.00129
 63 O    -0.01863    0.01618    0.00635
 64 O     0.02360    0.01361    0.00283
 65 O     0.00449   -0.02614    0.03047
 66 O    -0.00817    0.01369   -0.02427
 67 Mo    0.15043    0.08409    0.34827
 68 Mo   -0.09928    0.04258    0.21755
 69 O    -0.16240   -0.36232    0.46267
 70 O     0.07289   -0.19431    0.21766
 71 O    -0.01599   -0.05788   -0.20087
 72 N     0.05974   -0.10706    0.25935
 73 N     0.08257   -0.35722    0.09915
 74 O     0.02314    0.71237   -1.15223
 75 H     0.23940    0.48386   -0.61345

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      3.651031    1.253368   24.697616    ( 0.0000,  0.0000,  0.0000)
  73 N      3.852303    1.143474   25.782218    ( 0.0000,  0.0000,  0.0000)
  74 O      3.136549    3.655413   25.401075    ( 0.0000,  0.0000,  0.0000)
  75 H      2.342836    3.217583   25.793892    ( 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  01:40:15  -2.75   +inf  -638.607958    3      1      
iter:   2  01:42:54  -2.65  -2.74  -640.003568    4      1      
iter:   3  01:45:33  -2.65  -2.05  -639.870134    3      1      
iter:   4  01:48:11  -3.10  -2.00  -638.686287    3      1      
iter:   5  01:50:51  -3.47  -2.66  -638.630607    3      1      
iter:   6  01:53:25  -4.05  -3.22  -638.610109    3      1      
iter:   7  01:55:54  -3.83  -3.51  -638.593941    3      1      
iter:   8  01:58:20  -4.81  -3.68  -638.597567    3      1      
iter:   9  02:00:47  -5.07  -3.91  -638.598021    3      1      
iter:  10  02:03:00  -4.87  -3.88  -638.590872    2      1      
iter:  11  02:05:06  -5.17  -3.36  -638.597731    3      1      
iter:  12  02:07:11  -5.66  -3.89  -638.595714    2      1      
iter:  13  02:09:28  -5.91  -4.12  -638.593626    2      1      
iter:  14  02:12:07  -5.76  -3.70  -638.597239    2      1      
iter:  15  02:14:46  -6.01  -4.01  -638.595362    2      1      
iter:  16  02:17:25  -6.37  -4.34  -638.595807    2      1      
iter:  17  02:20:04  -6.21  -4.64  -638.596041    2      1      
iter:  18  02:22:43  -6.46  -4.82  -638.595957    2      1      
iter:  19  02:25:23  -7.04  -4.80  -638.596075    2      1      
iter:  20  02:28:03  -7.46  -4.85  -638.595933    2      1      

Converged after 20 iterations.

Dipole moment: (-56.325483, -48.197241, -0.674361) |e|*Ang

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

Kinetic:       +209.708678
Potential:     -421.003056
External:        +0.000000
XC:            -439.637033
Entropy (-ST):   -1.337885
Local:          +13.004421
--------------------------
Free energy:   -639.264875
Extrapolated:  -638.595933

Fermi level: -5.50853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.42030    0.06505
  0   319     -5.40894    0.05994
  0   320     -5.37888    0.04772
  0   321     -5.28591    0.02165

  1   318     -5.63903    0.34963
  1   319     -5.60839    0.32479
  1   320     -5.57311    0.29158
  1   321     -5.56068    0.27889



Forces in eV/Ang:
  0 O    -0.00156    0.00371    0.78916
  1 Mo    0.00104   -0.00918   -3.09833
  2 Mo   -0.00007    0.00268    2.36476
  3 O     2.46835    0.00068   -0.42444
  4 O    -2.46871    0.00080   -0.42419
  5 O     0.00046    0.00995    2.38797
  6 O    -0.00038    0.00539   -3.05200
  7 Mo    0.00101   -0.17749    0.00884
  8 Mo   -0.00752    0.04178   -0.47571
  9 O     2.59728    0.03184   -0.19168
 10 O    -2.59628    0.03106   -0.19299
 11 O     0.00062   -0.00155    2.29452
 12 O    -0.00457    0.01187    0.02545
 13 Mo    0.02524   -0.05508   -0.02259
 14 Mo   -0.01262    0.02940    0.01389
 15 O     0.01723    0.00468   -0.01532
 16 O    -0.00382    0.00418   -0.00832
 17 O    -0.02882   -0.08076   -0.02233
 18 O     0.00399   -0.02385   -0.02861
 19 Mo   -0.00902   -0.00863    0.11906
 20 Mo    0.00225    0.01470   -0.06093
 21 O     0.00780   -0.02381   -0.14831
 22 O     0.04823    0.03998   -0.03142
 23 O     0.02401   -0.00611   -0.12513
 24 O     0.00062    0.00234    0.79038
 25 Mo    0.00091   -0.02257   -3.11332
 26 Mo   -0.00035   -0.00375    2.36354
 27 O     2.47200   -0.00018   -0.42728
 28 O    -2.47147   -0.00084   -0.42751
 29 O    -0.00043    0.02825    2.36847
 30 O    -0.00026   -0.01356   -3.02328
 31 Mo   -0.00004    0.23245    0.08932
 32 Mo    0.00335   -0.02202   -0.38828
 33 O     2.62688   -0.01666   -0.24016
 34 O    -2.62710   -0.01943   -0.24421
 35 O    -0.00203    0.07264    2.22348
 36 O     0.00425   -0.01352    0.05948
 37 Mo    0.01800    0.12229    0.12857
 38 Mo   -0.00707   -0.00754   -0.00885
 39 O    -0.01104   -0.02803   -0.00438
 40 O     0.00917   -0.02678   -0.00299
 41 O     0.01879   -0.26800    0.63040
 42 O    -0.00548   -0.01814   -0.01652
 43 Mo    0.14272   -0.01462    0.09957
 44 Mo   -0.39761   -0.37504   -0.32073
 45 O    -0.14200    0.17852    0.18412
 46 O     0.03531    0.04968    0.08359
 47 O    -0.02924    0.05500   -0.14285
 48 O     0.00112    0.00362    0.78966
 49 Mo   -0.00277   -0.00799   -3.10951
 50 Mo    0.00014    0.00105    2.35179
 51 O     2.46196    0.00020   -0.42725
 52 O    -2.46149    0.00011   -0.42709
 53 O     0.00091    0.02410    2.37395
 54 O    -0.00073    0.01057   -3.01886
 55 Mo    0.00483   -0.02562    0.28510
 56 Mo   -0.00150   -0.06913   -0.22898
 57 O     2.61192    0.02430   -0.25387
 58 O    -2.61964    0.02584   -0.26013
 59 O    -0.00239   -0.03539    2.42029
 60 O     0.00296   -0.02742    0.07808
 61 Mo   -0.03651    0.17330   -0.05662
 62 Mo   -0.01136   -0.03418   -0.00149
 63 O    -0.01909    0.01636    0.00622
 64 O     0.02394    0.01391    0.00266
 65 O     0.00450   -0.02606    0.03050
 66 O    -0.00815    0.01417   -0.02472
 67 Mo    0.15272    0.08505    0.34693
 68 Mo   -0.09943    0.04434    0.21492
 69 O    -0.16214   -0.36368    0.46771
 70 O     0.07293   -0.19612    0.22379
 71 O    -0.01643   -0.05762   -0.20017
 72 N     0.02967   -0.10528    0.26606
 73 N     0.06633   -0.37155    0.06921
 74 O     0.03214    0.67119   -1.11286
 75 H     0.22137    0.47670   -0.59862

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      3.654533    1.253751   24.698065    ( 0.0000,  0.0000,  0.0000)
  73 N      3.858583    1.137737   25.781516    ( 0.0000,  0.0000,  0.0000)
  74 O      3.117999    3.644909   25.413815    ( 0.0000,  0.0000,  0.0000)
  75 H      2.324294    3.201340   25.798416    ( 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  02:33:45  -2.76   +inf  -638.565715    3      1      
iter:   2  02:36:25  -2.74  -2.80  -639.389498    4      1      
iter:   3  02:39:04  -2.71  -2.18  -640.033077    3      1      
iter:   4  02:41:44  -3.17  -1.96  -638.657328    3      1      
iter:   5  02:44:17  -3.46  -2.65  -638.593293    3      1      
iter:   6  02:46:43  -4.03  -3.28  -638.573836    3      1      
iter:   7  02:49:10  -3.84  -3.53  -638.559073    3      1      
iter:   8  02:51:36  -4.81  -3.65  -638.561986    3      1      
iter:   9  02:53:45  -5.05  -3.97  -638.563599    2      1      
iter:  10  02:55:51  -5.05  -3.76  -638.556882    2      1      
iter:  11  02:57:57  -5.19  -3.59  -638.563094    3      1      
iter:  12  03:00:11  -5.39  -3.77  -638.561079    2      1      
iter:  13  03:02:50  -5.65  -4.14  -638.561363    2      1      
iter:  14  03:05:30  -5.72  -4.16  -638.558176    2      1      
iter:  15  03:08:09  -6.08  -3.70  -638.560078    2      1      
iter:  16  03:10:49  -6.36  -4.35  -638.560249    2      1      
iter:  17  03:13:28  -6.15  -4.46  -638.560744    2      1      
iter:  18  03:16:07  -6.42  -4.84  -638.560453    2      1      
iter:  19  03:18:47  -7.05  -4.78  -638.560836    2      1      
iter:  20  03:21:26  -7.50  -4.78  -638.560532    2      1      

Converged after 20 iterations.

Dipole moment: (-56.321752, -48.203674, -0.680813) |e|*Ang

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

Kinetic:       +209.812876
Potential:     -421.063947
External:        +0.000000
XC:            -439.645398
Entropy (-ST):   -1.340142
Local:          +13.006007
--------------------------
Free energy:   -639.230603
Extrapolated:  -638.560532

Fermi level: -5.51479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.42672    0.06512
  0   319     -5.41529    0.05998
  0   320     -5.38519    0.04774
  0   321     -5.29219    0.02165

  1   318     -5.64547    0.34977
  1   319     -5.61474    0.32487
  1   320     -5.57968    0.29189
  1   321     -5.56727    0.27923



Forces in eV/Ang:
  0 O    -0.00154    0.00375    0.78908
  1 Mo    0.00103   -0.00915   -3.09902
  2 Mo   -0.00008    0.00268    2.36435
  3 O     2.46821    0.00066   -0.42465
  4 O    -2.46856    0.00079   -0.42440
  5 O     0.00047    0.00995    2.38816
  6 O    -0.00037    0.00539   -3.05259
  7 Mo    0.00100   -0.17755    0.00860
  8 Mo   -0.00754    0.04185   -0.47672
  9 O     2.59747    0.03182   -0.19188
 10 O    -2.59646    0.03103   -0.19321
 11 O     0.00062   -0.00160    2.29455
 12 O    -0.00456    0.01230    0.02628
 13 Mo    0.02547   -0.05592   -0.02276
 14 Mo   -0.01260    0.02952    0.01408
 15 O     0.01740    0.00480   -0.01525
 16 O    -0.00401    0.00427   -0.00829
 17 O    -0.02956   -0.08252   -0.02046
 18 O     0.00392   -0.02399   -0.02871
 19 Mo   -0.00892   -0.00812    0.11998
 20 Mo    0.00187    0.02588   -0.05678
 21 O     0.00706   -0.02443   -0.14968
 22 O     0.04972    0.04076   -0.02971
 23 O     0.02384   -0.00707   -0.12577
 24 O     0.00063    0.00236    0.79032
 25 Mo    0.00089   -0.02274   -3.11404
 26 Mo   -0.00035   -0.00376    2.36315
 27 O     2.47187   -0.00017   -0.42749
 28 O    -2.47133   -0.00082   -0.42772
 29 O    -0.00042    0.02824    2.36862
 30 O    -0.00026   -0.01357   -3.02381
 31 Mo   -0.00005    0.23255    0.08911
 32 Mo    0.00337   -0.02198   -0.38930
 33 O     2.62708   -0.01658   -0.24038
 34 O    -2.62728   -0.01939   -0.24443
 35 O    -0.00202    0.07264    2.22342
 36 O     0.00422   -0.01391    0.06090
 37 Mo    0.01824    0.12173    0.12913
 38 Mo   -0.00706   -0.00738   -0.00866
 39 O    -0.01086   -0.02822   -0.00432
 40 O     0.00898   -0.02690   -0.00295
 41 O     0.01957   -0.26943    0.63578
 42 O    -0.00563   -0.01780   -0.01640
 43 Mo    0.14539   -0.01510    0.09860
 44 Mo   -0.40391   -0.37329   -0.39038
 45 O    -0.13959    0.18130    0.18904
 46 O     0.03371    0.04938    0.08329
 47 O    -0.03206    0.05514   -0.14289
 48 O     0.00110    0.00359    0.78961
 49 Mo   -0.00276   -0.00786   -3.11019
 50 Mo    0.00015    0.00104    2.35139
 51 O     2.46180    0.00021   -0.42744
 52 O    -2.46132    0.00012   -0.42730
 53 O     0.00091    0.02407    2.37408
 54 O    -0.00072    0.01055   -3.01940
 55 Mo    0.00484   -0.02561    0.28484
 56 Mo   -0.00152   -0.06917   -0.22997
 57 O     2.61198    0.02426   -0.25409
 58 O    -2.61973    0.02576   -0.26035
 59 O    -0.00239   -0.03536    2.42033
 60 O     0.00287   -0.02784    0.07877
 61 Mo   -0.03609    0.17468   -0.05550
 62 Mo   -0.01138   -0.03453   -0.00171
 63 O    -0.01904    0.01643    0.00637
 64 O     0.02385    0.01410    0.00279
 65 O     0.00450   -0.02587    0.03066
 66 O    -0.00811    0.01427   -0.02423
 67 Mo    0.15422    0.08657    0.34605
 68 Mo   -0.09949    0.04573    0.21210
 69 O    -0.16140   -0.36511    0.47263
 70 O     0.07287   -0.19814    0.22995
 71 O    -0.01670   -0.05820   -0.20065
 72 N     0.00519   -0.10430    0.26136
 73 N     0.05294   -0.34736    0.06014
 74 O     0.04235    0.68884   -1.12141
 75 H     0.20101    0.46197   -0.57365

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      3.658136    1.254334   24.698513    ( 0.0000,  0.0000,  0.0000)
  73 N      3.864563    1.132502   25.780861    ( 0.0000,  0.0000,  0.0000)
  74 O      3.099219    3.634493   25.426303    ( 0.0000,  0.0000,  0.0000)
  75 H      2.305270    3.185091   25.803321    ( 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  03:27:09  -2.76   +inf  -638.519939    3      1      
iter:   2  03:29:49  -2.96  -2.96  -638.938428    4      1      
iter:   3  03:32:29  -2.98  -2.35  -639.294930    3      1      
iter:   4  03:35:04  -3.32  -2.10  -638.557459    3      1      
iter:   5  03:37:32  -3.72  -2.91  -638.545882    3      1      
iter:   6  03:39:59  -4.32  -3.38  -638.532103    3      1      
iter:   7  03:42:26  -4.25  -3.71  -638.524719    3      1      
iter:   8  03:44:43  -5.21  -3.94  -638.527539    3      1      
iter:   9  03:46:49  -5.01  -3.99  -638.528598    3      1      
iter:  10  03:48:55  -4.88  -3.84  -638.523830    2      1      
iter:  11  03:51:02  -5.32  -4.02  -638.527272    3      1      
iter:  12  03:53:42  -5.65  -3.99  -638.524236    3      1      
iter:  13  03:56:22  -6.20  -3.99  -638.525424    2      1      
iter:  14  03:59:02  -6.64  -4.48  -638.525524    2      1      
iter:  15  04:01:42  -6.61  -4.57  -638.524350    2      1      
iter:  16  04:04:22  -6.19  -4.01  -638.525757    2      1      
iter:  17  04:07:02  -6.78  -4.86  -638.525603    2      1      
iter:  18  04:09:41  -6.80  -4.94  -638.525537    2      1      
iter:  19  04:12:22  -6.88  -4.92  -638.525811    2      1      
iter:  20  04:15:01  -7.66  -4.96  -638.525548    2      1      

Converged after 20 iterations.

Dipole moment: (-56.317669, -48.209121, -0.687722) |e|*Ang

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

Kinetic:       +209.905033
Potential:     -421.117411
External:        +0.000000
XC:            -439.644711
Entropy (-ST):   -1.342310
Local:          +13.002696
--------------------------
Free energy:   -639.196703
Extrapolated:  -638.525548

Fermi level: -5.52116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.43296    0.06506
  0   319     -5.42178    0.06003
  0   320     -5.39180    0.04783
  0   321     -5.29861    0.02166

  1   318     -5.65186    0.34978
  1   319     -5.62112    0.32488
  1   320     -5.58632    0.29217
  1   321     -5.57394    0.27954



Forces in eV/Ang:
  0 O    -0.00152    0.00378    0.78908
  1 Mo    0.00103   -0.00910   -3.09828
  2 Mo   -0.00008    0.00270    2.36546
  3 O     2.46888    0.00066   -0.42411
  4 O    -2.46923    0.00080   -0.42386
  5 O     0.00048    0.00997    2.38871
  6 O    -0.00037    0.00539   -3.05184
  7 Mo    0.00099   -0.17754    0.00931
  8 Mo   -0.00755    0.04185   -0.47660
  9 O     2.59727    0.03183   -0.19152
 10 O    -2.59627    0.03102   -0.19287
 11 O     0.00061   -0.00166    2.29454
 12 O    -0.00458    0.01279    0.02698
 13 Mo    0.02573   -0.05672   -0.02340
 14 Mo   -0.01258    0.02972    0.01354
 15 O     0.01727    0.00488   -0.01550
 16 O    -0.00392    0.00431   -0.00858
 17 O    -0.03034   -0.08427   -0.01891
 18 O     0.00384   -0.02415   -0.02969
 19 Mo   -0.00889   -0.00778    0.12089
 20 Mo    0.00244    0.03651   -0.05271
 21 O     0.00652   -0.02485   -0.15100
 22 O     0.05089    0.04155   -0.02814
 23 O     0.02409   -0.00730   -0.12503
 24 O     0.00063    0.00235    0.79036
 25 Mo    0.00086   -0.02291   -3.11333
 26 Mo   -0.00036   -0.00377    2.36425
 27 O     2.47253   -0.00018   -0.42695
 28 O    -2.47200   -0.00082   -0.42717
 29 O    -0.00042    0.02824    2.36910
 30 O    -0.00026   -0.01363   -3.02296
 31 Mo   -0.00006    0.23257    0.08985
 32 Mo    0.00339   -0.02199   -0.38928
 33 O     2.62690   -0.01653   -0.24002
 34 O    -2.62709   -0.01940   -0.24407
 35 O    -0.00201    0.07262    2.22332
 36 O     0.00419   -0.01433    0.06216
 37 Mo    0.01849    0.12115    0.12924
 38 Mo   -0.00703   -0.00736   -0.00879
 39 O    -0.01099   -0.02838   -0.00462
 40 O     0.00912   -0.02697   -0.00328
 41 O     0.02041   -0.27093    0.64247
 42 O    -0.00570   -0.01766   -0.01682
 43 Mo    0.14867   -0.01498    0.09855
 44 Mo   -0.41062   -0.37095   -0.46112
 45 O    -0.13692    0.18359    0.19320
 46 O     0.03186    0.04925    0.08328
 47 O    -0.03318    0.05473   -0.14164
 48 O     0.00108    0.00356    0.78964
 49 Mo   -0.00275   -0.00773   -3.10948
 50 Mo    0.00015    0.00102    2.35248
 51 O     2.46246    0.00022   -0.42689
 52 O    -2.46198    0.00013   -0.42676
 53 O     0.00091    0.02403    2.37456
 54 O    -0.00072    0.01058   -3.01855
 55 Mo    0.00485   -0.02559    0.28552
 56 Mo   -0.00155   -0.06914   -0.22988
 57 O     2.61171    0.02424   -0.25373
 58 O    -2.61949    0.02569   -0.26000
 59 O    -0.00240   -0.03531    2.42037
 60 O     0.00278   -0.02820    0.07947
 61 Mo   -0.03566    0.17596   -0.05485
 62 Mo   -0.01139   -0.03473   -0.00231
 63 O    -0.01946    0.01656    0.00603
 64 O     0.02419    0.01436    0.00240
 65 O     0.00448   -0.02568    0.03055
 66 O    -0.00808    0.01451   -0.02445
 67 Mo    0.15619    0.08783    0.34551
 68 Mo   -0.09940    0.04745    0.20929
 69 O    -0.16055   -0.36626    0.47667
 70 O     0.07254   -0.20029    0.23576
 71 O    -0.01696   -0.05852   -0.20009
 72 N     0.00809   -0.10408    0.24887
 73 N     0.09724   -0.32973    0.04628
 74 O     0.06280    0.67764   -1.08805
 75 H     0.19791    0.45612   -0.55918

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      3.659620    1.255679   24.698090    ( 0.0000,  0.0000,  0.0000)
  73 N      3.871570    1.127980   25.778529    ( 0.0000,  0.0000,  0.0000)
  74 O      3.082135    3.624704   25.438551    ( 0.0000,  0.0000,  0.0000)
  75 H      2.287750    3.170003   25.809412    ( 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  04:20:45  -2.82   +inf  -638.493669    3      1      
iter:   2  04:23:25  -3.12  -2.96  -638.579360    4      1      
iter:   3  04:26:05  -3.70  -2.73  -638.511190    3      1      
iter:   4  04:28:33  -3.97  -2.80  -638.532215    3      1      
iter:   5  04:31:01  -4.52  -2.93  -638.499753    3      1      
iter:   6  04:33:28  -4.69  -3.66  -638.491246    3      1      
iter:   7  04:35:45  -5.21  -3.95  -638.490881    2      1      
iter:   8  04:37:50  -5.04  -4.06  -638.492061    3      1      
iter:   9  04:39:55  -4.98  -4.11  -638.492939    3      1      
iter:  10  04:42:00  -5.45  -4.02  -638.490385    2      1      
iter:  11  04:44:23  -5.93  -3.97  -638.491491    2      1      
iter:  12  04:47:03  -6.10  -4.18  -638.492431    2      1      
iter:  13  04:49:41  -6.19  -4.17  -638.491561    2      1      
iter:  14  04:52:21  -6.43  -4.43  -638.492136    2      1      
iter:  15  04:55:00  -6.19  -4.68  -638.491851    2      1      
iter:  16  04:57:39  -6.49  -4.67  -638.492151    2      1      
iter:  17  05:00:19  -7.15  -4.74  -638.492141    2      1      
iter:  18  05:02:58  -7.21  -4.78  -638.492184    2      1      
iter:  19  05:05:37  -7.68  -4.74  -638.491994    2      1      

Converged after 19 iterations.

Dipole moment: (-56.314244, -48.212507, -0.693319) |e|*Ang

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

Kinetic:       +210.049483
Potential:     -421.216360
External:        +0.000000
XC:            -439.649613
Entropy (-ST):   -1.344073
Local:          +12.996533
--------------------------
Free energy:   -639.164030
Extrapolated:  -638.491994

Fermi level: -5.52665

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.43854    0.06510
  0   319     -5.42730    0.06005
  0   320     -5.39707    0.04775
  0   321     -5.30407    0.02166

  1   318     -5.65752    0.34991
  1   319     -5.62643    0.32473
  1   320     -5.59221    0.29257
  1   321     -5.57987    0.28000



Forces in eV/Ang:
  0 O    -0.00148    0.00382    0.78951
  1 Mo    0.00100   -0.00906   -3.09824
  2 Mo   -0.00009    0.00270    2.36563
  3 O     2.46850    0.00064   -0.42409
  4 O    -2.46884    0.00079   -0.42384
  5 O     0.00048    0.01002    2.38853
  6 O    -0.00036    0.00539   -3.05219
  7 Mo    0.00099   -0.17758    0.00885
  8 Mo   -0.00748    0.04183   -0.47776
  9 O     2.59704    0.03185   -0.19168
 10 O    -2.59609    0.03099   -0.19307
 11 O     0.00061   -0.00169    2.29449
 12 O    -0.00455    0.01338    0.02764
 13 Mo    0.02568   -0.05707   -0.02326
 14 Mo   -0.01262    0.02991    0.01416
 15 O     0.01740    0.00492   -0.01549
 16 O    -0.00399    0.00437   -0.00858
 17 O    -0.02976   -0.08606   -0.02016
 18 O     0.00379   -0.02426   -0.02957
 19 Mo   -0.00882   -0.00732    0.11863
 20 Mo   -0.00146    0.04736   -0.05199
 21 O     0.00616   -0.02497   -0.15224
 22 O     0.05132    0.04187   -0.02842
 23 O     0.02394   -0.00807   -0.12682
 24 O     0.00063    0.00236    0.79082
 25 Mo    0.00084   -0.02307   -3.11331
 26 Mo   -0.00036   -0.00380    2.36440
 27 O     2.47216   -0.00017   -0.42693
 28 O    -2.47163   -0.00081   -0.42715
 29 O    -0.00042    0.02823    2.36884
 30 O    -0.00026   -0.01366   -3.02327
 31 Mo   -0.00006    0.23265    0.08944
 32 Mo    0.00336   -0.02198   -0.39046
 33 O     2.62671   -0.01649   -0.24020
 34 O    -2.62690   -0.01937   -0.24424
 35 O    -0.00200    0.07263    2.22335
 36 O     0.00417   -0.01464    0.06329
 37 Mo    0.01848    0.12001    0.13011
 38 Mo   -0.00710   -0.00746   -0.00859
 39 O    -0.01086   -0.02847   -0.00463
 40 O     0.00905   -0.02708   -0.00331
 41 O     0.02130   -0.27233    0.64923
 42 O    -0.00585   -0.01781   -0.01663
 43 Mo    0.15168   -0.01521    0.09515
 44 Mo   -0.41593   -0.36848   -0.52925
 45 O    -0.13431    0.18550    0.19704
 46 O     0.02937    0.04965    0.08253
 47 O    -0.03508    0.05442   -0.14281
 48 O     0.00105    0.00353    0.79010
 49 Mo   -0.00271   -0.00761   -3.10945
 50 Mo    0.00015    0.00104    2.35262
 51 O     2.46207    0.00023   -0.42687
 52 O    -2.46158    0.00014   -0.42674
 53 O     0.00090    0.02398    2.37434
 54 O    -0.00072    0.01058   -3.01886
 55 Mo    0.00486   -0.02558    0.28509
 56 Mo   -0.00153   -0.06914   -0.23100
 57 O     2.61145    0.02423   -0.25391
 58 O    -2.61922    0.02561   -0.26015
 59 O    -0.00240   -0.03532    2.42047
 60 O     0.00273   -0.02871    0.08017
 61 Mo   -0.03509    0.17725   -0.05386
 62 Mo   -0.01147   -0.03482   -0.00248
 63 O    -0.01945    0.01663    0.00615
 64 O     0.02419    0.01455    0.00244
 65 O     0.00448   -0.02545    0.03039
 66 O    -0.00808    0.01487   -0.02389
 67 Mo    0.15741    0.08912    0.34132
 68 Mo   -0.09914    0.04925    0.20603
 69 O    -0.15935   -0.36733    0.48013
 70 O     0.07203   -0.20241    0.24108
 71 O    -0.01722   -0.05827   -0.20126
 72 N     0.01730   -0.10347    0.22668
 73 N     0.13547   -0.34691    0.08845
 74 O     0.04086    0.64095   -1.01282
 75 H     0.20916    0.46402   -0.55380

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      3.662463    1.258912   24.698544    ( 0.0000,  0.0000,  0.0000)
  73 N      3.878736    1.124054   25.777268    ( 0.0000,  0.0000,  0.0000)
  74 O      3.064619    3.615563   25.452403    ( 0.0000,  0.0000,  0.0000)
  75 H      2.269020    3.159810   25.817273    ( 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  05:11:21  -2.81   +inf  -638.469009    3      1      
iter:   2  05:14:01  -2.68  -2.76  -639.384646    4      1      
iter:   3  05:16:40  -2.62  -2.16  -640.435865    3      1      
iter:   4  05:19:18  -3.11  -1.90  -638.624300    3      1      
iter:   5  05:21:40  -3.33  -2.51  -638.501567    3      1      
iter:   6  05:24:07  -3.86  -3.23  -638.476642    3      1      
iter:   7  05:26:33  -3.67  -3.46  -638.456269    3      1      
iter:   8  05:28:57  -4.60  -3.49  -638.460195    3      1      
iter:   9  05:31:03  -5.00  -3.98  -638.460114    2      1      
iter:  10  05:33:08  -5.03  -3.93  -638.457728    3      1      
iter:  11  05:35:14  -5.17  -3.89  -638.462730    3      1      
iter:  12  05:37:42  -5.37  -3.66  -638.458837    2      1      
iter:  13  05:40:23  -5.74  -4.18  -638.457548    2      1      
iter:  14  05:43:03  -5.82  -4.08  -638.458288    2      1      
iter:  15  05:45:42  -6.50  -4.44  -638.458552    2      1      
iter:  16  05:48:23  -6.76  -4.54  -638.458066    2      1      
iter:  17  05:51:03  -7.03  -4.36  -638.458122    2      1      
iter:  18  05:53:42  -7.00  -4.39  -638.458622    2      1      
iter:  19  05:56:22  -7.28  -4.90  -638.458061    2      1      
iter:  20  05:59:03  -7.33  -4.38  -638.458115    2      1      
iter:  21  06:01:42  -7.12  -4.44  -638.458168    2      1      
iter:  22  06:04:22  -7.30  -4.49  -638.458517    2      1      
iter:  23  06:07:02  -7.42  -4.93  -638.458548    2      1      

Converged after 23 iterations.

Dipole moment: (-56.311579, -48.213110, -0.699094) |e|*Ang

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

Kinetic:       +210.157010
Potential:     -421.285710
External:        +0.000000
XC:            -439.661803
Entropy (-ST):   -1.346534
Local:          +13.005222
--------------------------
Free energy:   -639.131815
Extrapolated:  -638.458548

Fermi level: -5.53208

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.44413    0.06518
  0   319     -5.43289    0.06012
  0   320     -5.40262    0.04780
  0   321     -5.30957    0.02167

  1   318     -5.66320    0.35010
  1   319     -5.63206    0.32490
  1   320     -5.59802    0.29294
  1   321     -5.58574    0.28046



Forces in eV/Ang:
  0 O    -0.00145    0.00385    0.78972
  1 Mo    0.00099   -0.00901   -3.09845
  2 Mo   -0.00009    0.00272    2.36563
  3 O     2.46854    0.00064   -0.42396
  4 O    -2.46887    0.00080   -0.42370
  5 O     0.00049    0.01000    2.38883
  6 O    -0.00036    0.00539   -3.05254
  7 Mo    0.00098   -0.17756    0.00894
  8 Mo   -0.00744    0.04190   -0.47829
  9 O     2.59725    0.03184   -0.19160
 10 O    -2.59633    0.03095   -0.19303
 11 O     0.00062   -0.00174    2.29447
 12 O    -0.00453    0.01370    0.02813
 13 Mo    0.02571   -0.05800   -0.02347
 14 Mo   -0.01257    0.03009    0.01386
 15 O     0.01755    0.00509   -0.01569
 16 O    -0.00412    0.00450   -0.00884
 17 O    -0.03001   -0.08828   -0.01986
 18 O     0.00378   -0.02446   -0.03071
 19 Mo   -0.00878   -0.00706    0.12167
 20 Mo   -0.00277    0.06172   -0.04678
 21 O     0.00476   -0.02510   -0.15195
 22 O     0.05307    0.04252   -0.02660
 23 O     0.02348   -0.00897   -0.12688
 24 O     0.00062    0.00237    0.79105
 25 Mo    0.00081   -0.02326   -3.11354
 26 Mo   -0.00036   -0.00381    2.36444
 27 O     2.47219   -0.00018   -0.42680
 28 O    -2.47166   -0.00080   -0.42701
 29 O    -0.00041    0.02825    2.36917
 30 O    -0.00026   -0.01367   -3.02356
 31 Mo   -0.00006    0.23267    0.08958
 32 Mo    0.00333   -0.02197   -0.39103
 33 O     2.62696   -0.01639   -0.24015
 34 O    -2.62714   -0.01932   -0.24419
 35 O    -0.00199    0.07259    2.22313
 36 O     0.00414   -0.01503    0.06436
 37 Mo    0.01852    0.11882    0.13146
 38 Mo   -0.00705   -0.00715   -0.00862
 39 O    -0.01074   -0.02869   -0.00488
 40 O     0.00897   -0.02726   -0.00362
 41 O     0.02159   -0.27362    0.65347
 42 O    -0.00592   -0.01720   -0.01717
 43 Mo    0.15431   -0.01548    0.09634
 44 Mo   -0.41882   -0.36272   -0.59987
 45 O    -0.13165    0.18845    0.20128
 46 O     0.02783    0.05079    0.08324
 47 O    -0.03751    0.05436   -0.14177
 48 O     0.00103    0.00350    0.79035
 49 Mo   -0.00268   -0.00751   -3.10965
 50 Mo    0.00014    0.00102    2.35265
 51 O     2.46208    0.00023   -0.42672
 52 O    -2.46159    0.00015   -0.42661
 53 O     0.00090    0.02396    2.37460
 54 O    -0.00072    0.01057   -3.01912
 55 Mo    0.00488   -0.02556    0.28515
 56 Mo   -0.00154   -0.06914   -0.23150
 57 O     2.61154    0.02421   -0.25389
 58 O    -2.61932    0.02551   -0.26011
 59 O    -0.00241   -0.03527    2.42035
 60 O     0.00262   -0.02910    0.08032
 61 Mo   -0.03454    0.17826   -0.05210
 62 Mo   -0.01145   -0.03542   -0.00305
 63 O    -0.01962    0.01675    0.00602
 64 O     0.02430    0.01480    0.00223
 65 O     0.00439   -0.02489    0.03037
 66 O    -0.00796    0.01476   -0.02397
 67 Mo    0.15821    0.09069    0.34245
 68 Mo   -0.09873    0.05026    0.20407
 69 O    -0.15822   -0.36813    0.48396
 70 O     0.07166   -0.20471    0.24691
 71 O    -0.01744   -0.05925   -0.20182
 72 N     0.02274   -0.11810    0.22000
 73 N     0.09550   -0.35214    0.14069
 74 O     0.07193    0.67656   -1.01247
 75 H     0.19255    0.44506   -0.53155

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      3.665531    1.261486   24.699068    ( 0.0000,  0.0000,  0.0000)
  73 N      3.885655    1.120030   25.776238    ( 0.0000,  0.0000,  0.0000)
  74 O      3.046935    3.606387   25.466046    ( 0.0000,  0.0000,  0.0000)
  75 H      2.250104    3.148139   25.824631    ( 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  06:12:46  -2.82   +inf  -638.422060    3      1      
iter:   2  06:15:18  -3.18  -3.07  -638.492285    3      1      
iter:   3  06:17:45  -3.82  -2.85  -638.442007    3      1      
iter:   4  06:20:12  -4.12  -2.79  -638.450403    3      1      
iter:   5  06:22:39  -4.60  -3.06  -638.432513    3      1      
iter:   6  06:24:49  -4.74  -3.68  -638.424089    3      1      
iter:   7  06:26:54  -5.49  -3.93  -638.424608    2      1      
iter:   8  06:29:00  -5.02  -4.06  -638.425095    3      1      
iter:   9  06:31:12  -4.87  -4.20  -638.425935    3      1      
iter:  10  06:33:52  -5.49  -4.21  -638.423821    2      1      
iter:  11  06:36:31  -6.16  -3.88  -638.425884    2      1      
iter:  12  06:39:10  -6.14  -4.18  -638.424485    2      1      
iter:  13  06:41:50  -6.21  -4.06  -638.425775    2      1      
iter:  14  06:44:29  -6.14  -4.60  -638.424796    2      1      
iter:  15  06:47:08  -6.42  -4.19  -638.426143    2      1      
iter:  16  06:49:47  -6.61  -4.42  -638.425876    2      1      
iter:  17  06:52:26  -6.65  -4.72  -638.425647    2      1      
iter:  18  06:55:06  -7.03  -4.91  -638.425750    2      1      
iter:  19  06:57:45  -7.31  -4.81  -638.426060    2      1      
iter:  20  07:00:24  -7.81  -4.60  -638.425882    2      1      

Converged after 20 iterations.

Dipole moment: (-56.308113, -48.214499, -0.705368) |e|*Ang

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

Kinetic:       +210.192396
Potential:     -421.292936
External:        +0.000000
XC:            -439.652075
Entropy (-ST):   -1.347991
Local:          +13.000728
--------------------------
Free energy:   -639.099878
Extrapolated:  -638.425882

Fermi level: -5.53874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.45089    0.06522
  0   319     -5.43952    0.06011
  0   320     -5.40881    0.04762
  0   321     -5.31615    0.02166

  1   318     -5.67006    0.35025
  1   319     -5.63831    0.32454
  1   320     -5.60525    0.29351
  1   321     -5.59305    0.28113



Forces in eV/Ang:
  0 O    -0.00142    0.00390    0.78998
  1 Mo    0.00097   -0.00897   -3.09963
  2 Mo   -0.00009    0.00273    2.36393
  3 O     2.46772    0.00063   -0.42452
  4 O    -2.46804    0.00081   -0.42426
  5 O     0.00050    0.01008    2.38836
  6 O    -0.00035    0.00540   -3.05251
  7 Mo    0.00098   -0.17761    0.00837
  8 Mo   -0.00742    0.04182   -0.47943
  9 O     2.59666    0.03189   -0.19164
 10 O    -2.59577    0.03098   -0.19311
 11 O     0.00061   -0.00179    2.29444
 12 O    -0.00453    0.01431    0.02858
 13 Mo    0.02586   -0.05902   -0.02461
 14 Mo   -0.01258    0.03045    0.01351
 15 O     0.01762    0.00517   -0.01571
 16 O    -0.00421    0.00457   -0.00887
 17 O    -0.03041   -0.09023   -0.01955
 18 O     0.00377   -0.02440   -0.03135
 19 Mo   -0.00891   -0.00614    0.12240
 20 Mo   -0.00237    0.07434   -0.03973
 21 O     0.00433   -0.02469   -0.15205
 22 O     0.05379    0.04375   -0.02509
 23 O     0.02353   -0.00830   -0.12516
 24 O     0.00062    0.00238    0.79134
 25 Mo    0.00079   -0.02341   -3.11476
 26 Mo   -0.00036   -0.00385    2.36269
 27 O     2.47137   -0.00018   -0.42736
 28 O    -2.47085   -0.00079   -0.42756
 29 O    -0.00041    0.02823    2.36854
 30 O    -0.00026   -0.01370   -3.02350
 31 Mo   -0.00007    0.23276    0.08906
 32 Mo    0.00332   -0.02199   -0.39220
 33 O     2.62642   -0.01638   -0.24019
 34 O    -2.62659   -0.01935   -0.24424
 35 O    -0.00198    0.07261    2.22322
 36 O     0.00412   -0.01545    0.06552
 37 Mo    0.01871    0.11791    0.13144
 38 Mo   -0.00706   -0.00731   -0.00936
 39 O    -0.01068   -0.02885   -0.00489
 40 O     0.00890   -0.02739   -0.00366
 41 O     0.02218   -0.27493    0.65998
 42 O    -0.00583   -0.01749   -0.01704
 43 Mo    0.15742   -0.01516    0.09695
 44 Mo   -0.42263   -0.35721   -0.66865
 45 O    -0.12813    0.19027    0.20576
 46 O     0.02477    0.05135    0.08584
 47 O    -0.03805    0.05245   -0.13858
 48 O     0.00100    0.00345    0.79062
 49 Mo   -0.00266   -0.00739   -3.11087
 50 Mo    0.00014    0.00103    2.35091
 51 O     2.46126    0.00023   -0.42729
 52 O    -2.46075    0.00016   -0.42718
 53 O     0.00089    0.02390    2.37402
 54 O    -0.00071    0.01055   -3.01906
 55 Mo    0.00488   -0.02554    0.28466
 56 Mo   -0.00154   -0.06906   -0.23256
 57 O     2.61098    0.02420   -0.25392
 58 O    -2.61876    0.02543   -0.26015
 59 O    -0.00243   -0.03529    2.42056
 60 O     0.00257   -0.02948    0.08107
 61 Mo   -0.03395    0.17942   -0.05152
 62 Mo   -0.01147   -0.03556   -0.00438
 63 O    -0.01952    0.01685    0.00611
 64 O     0.02417    0.01506    0.00223
 65 O     0.00435   -0.02465    0.02947
 66 O    -0.00786    0.01521   -0.02396
 67 Mo    0.15965    0.09148    0.34145
 68 Mo   -0.09803    0.05171    0.20518
 69 O    -0.15720   -0.36876    0.48782
 70 O     0.07124   -0.20735    0.25346
 71 O    -0.01765   -0.05850   -0.19949
 72 N     0.03595   -0.12617    0.21482
 73 N     0.08914   -0.35198    0.14621
 74 O     0.04502    0.64978   -0.96430
 75 H     0.18942    0.43720   -0.52423

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      3.664130    1.262283   24.700239    ( 0.0000,  0.0000,  0.0000)
  73 N      3.883174    1.119501   25.777196    ( 0.0000,  0.0000,  0.0000)
  74 O      3.048685    3.608114   25.465932    ( 0.0000,  0.0000,  0.0000)
  75 H      2.251420    3.153353   25.826659    ( 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  07:06:06  -4.09   +inf  -638.438257    3      1      
iter:   2  07:08:40  -3.04  -2.78  -639.652333    3      1      
iter:   3  07:11:06  -3.20  -2.08  -638.469862    3      1      
iter:   4  07:13:32  -4.13  -2.70  -638.439637    2      1      
iter:   5  07:15:59  -4.66  -3.33  -638.437424    3      1      
iter:   6  07:18:16  -5.02  -3.66  -638.430973    3      1      
iter:   7  07:20:21  -5.19  -4.15  -638.428889    2      1      
iter:   8  07:22:27  -5.60  -4.50  -638.429052    2      1      
iter:   9  07:24:32  -5.76  -4.50  -638.427245    2      1      
iter:  10  07:27:05  -6.15  -3.94  -638.428739    2      1      
iter:  11  07:29:44  -6.30  -4.59  -638.429257    2      1      
iter:  12  07:32:24  -6.63  -4.44  -638.428879    2      1      
iter:  13  07:35:00  -6.90  -4.71  -638.428480    2      1      
iter:  14  07:37:28  -7.26  -4.71  -638.428868    2      1      
iter:  15  07:39:55  -7.42  -4.83  -638.428929    2      1      

Converged after 15 iterations.

Dipole moment: (-56.309165, -48.214693, -0.703840) |e|*Ang

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

Kinetic:       +210.228308
Potential:     -421.326531
External:        +0.000000
XC:            -439.663436
Entropy (-ST):   -1.347924
Local:          +13.006690
--------------------------
Free energy:   -639.102891
Extrapolated:  -638.428929

Fermi level: -5.53727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.44946    0.06524
  0   319     -5.43807    0.06011
  0   320     -5.40731    0.04761
  0   321     -5.31471    0.02166

  1   318     -5.66862    0.35026
  1   319     -5.63684    0.32453
  1   320     -5.60378    0.29351
  1   321     -5.59155    0.28110



Forces in eV/Ang:
  0 O    -0.00142    0.00390    0.79011
  1 Mo    0.00097   -0.00897   -3.09879
  2 Mo   -0.00009    0.00273    2.36389
  3 O     2.46779    0.00062   -0.42425
  4 O    -2.46811    0.00080   -0.42399
  5 O     0.00050    0.01007    2.38854
  6 O    -0.00036    0.00540   -3.05269
  7 Mo    0.00098   -0.17751    0.00782
  8 Mo   -0.00741    0.04180   -0.48022
  9 O     2.59672    0.03191   -0.19198
 10 O    -2.59583    0.03099   -0.19344
 11 O     0.00062   -0.00177    2.29375
 12 O    -0.00450    0.01429    0.02811
 13 Mo    0.02574   -0.05928   -0.02485
 14 Mo   -0.01259    0.03038    0.01359
 15 O     0.01771    0.00515   -0.01568
 16 O    -0.00430    0.00460   -0.00885
 17 O    -0.02999   -0.09046   -0.01749
 18 O     0.00375   -0.02438   -0.03148
 19 Mo   -0.00909   -0.00594    0.12094
 20 Mo   -0.00217    0.07658   -0.03756
 21 O     0.00259   -0.02321   -0.15031
 22 O     0.05480    0.04412   -0.02552
 23 O     0.02323   -0.00851   -0.12683
 24 O     0.00062    0.00238    0.79144
 25 Mo    0.00079   -0.02339   -3.11391
 26 Mo   -0.00036   -0.00387    2.36265
 27 O     2.47143   -0.00017   -0.42709
 28 O    -2.47091   -0.00078   -0.42729
 29 O    -0.00041    0.02823    2.36873
 30 O    -0.00026   -0.01371   -3.02374
 31 Mo   -0.00007    0.23269    0.08850
 32 Mo    0.00330   -0.02196   -0.39292
 33 O     2.62650   -0.01639   -0.24052
 34 O    -2.62666   -0.01935   -0.24458
 35 O    -0.00198    0.07265    2.22280
 36 O     0.00414   -0.01544    0.06498
 37 Mo    0.01848    0.11788    0.13164
 38 Mo   -0.00708   -0.00706   -0.00903
 39 O    -0.01063   -0.02879   -0.00490
 40 O     0.00886   -0.02738   -0.00368
 41 O     0.02241   -0.27469    0.65957
 42 O    -0.00591   -0.01698   -0.01748
 43 Mo    0.15774   -0.01574    0.09570
 44 Mo   -0.42198   -0.35682   -0.66522
 45 O    -0.12989    0.18912    0.20533
 46 O     0.02615    0.05115    0.08641
 47 O    -0.03754    0.05217   -0.14012
 48 O     0.00100    0.00345    0.79076
 49 Mo   -0.00265   -0.00742   -3.11002
 50 Mo    0.00014    0.00105    2.35087
 51 O     2.46133    0.00023   -0.42702
 52 O    -2.46083    0.00016   -0.42691
 53 O     0.00089    0.02392    2.37418
 54 O    -0.00071    0.01058   -3.01931
 55 Mo    0.00488   -0.02556    0.28421
 56 Mo   -0.00152   -0.06909   -0.23329
 57 O     2.61104    0.02420   -0.25422
 58 O    -2.61881    0.02543   -0.26044
 59 O    -0.00244   -0.03531    2.42013
 60 O     0.00254   -0.02945    0.08062
 61 Mo   -0.03397    0.17919   -0.05130
 62 Mo   -0.01147   -0.03577   -0.00396
 63 O    -0.01971    0.01678    0.00612
 64 O     0.02440    0.01495    0.00223
 65 O     0.00435   -0.02443    0.02941
 66 O    -0.00788    0.01460   -0.02407
 67 Mo    0.15942    0.09222    0.33944
 68 Mo   -0.09783    0.05143    0.20503
 69 O    -0.15708   -0.36840    0.48602
 70 O     0.07127   -0.20727    0.25191
 71 O    -0.01782   -0.05860   -0.20159
 72 N     0.04423   -0.12424    0.16842
 73 N     0.12460   -0.35464    0.16499
 74 O     0.09063    0.66279   -0.99748
 75 H     0.17579    0.43281   -0.51798

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      3.658504    1.263783   24.702924    ( 0.0000,  0.0000,  0.0000)
  73 N      3.872194    1.122505   25.780661    ( 0.0000,  0.0000,  0.0000)
  74 O      3.067605    3.620884   25.456453    ( 0.0000,  0.0000,  0.0000)
  75 H      2.268423    3.178300   25.828781    ( 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  07:45:17  -2.68   +inf  -638.475178    3      1      
iter:   2  07:47:23  -3.29  -2.98  -638.721024    3      1      
iter:   3  07:49:29  -3.65  -2.44  -638.455131    3      1      
iter:   4  07:51:35  -4.17  -3.08  -638.469389    3      1      
iter:   5  07:53:41  -4.78  -3.42  -638.460134    3      1      
iter:   6  07:55:47  -4.93  -3.82  -638.458340    3      1      
iter:   7  07:57:53  -4.81  -3.93  -638.457018    3      1      
iter:   8  08:00:02  -4.80  -3.73  -638.459130    2      1      
iter:   9  08:02:41  -5.40  -3.81  -638.461037    2      1      
iter:  10  08:05:22  -6.09  -4.14  -638.459972    2      1      
iter:  11  08:08:05  -5.85  -4.14  -638.460892    2      1      
iter:  12  08:10:50  -6.17  -4.34  -638.460039    2      1      
iter:  13  08:13:30  -6.25  -4.37  -638.460874    2      1      
iter:  14  08:16:10  -6.32  -4.47  -638.461484    2      1      
iter:  15  08:18:51  -6.52  -4.17  -638.460554    2      1      
iter:  16  08:21:31  -6.91  -4.68  -638.460123    2      1      
iter:  17  08:24:12  -7.20  -4.51  -638.460952    2      1      
iter:  18  08:26:52  -6.97  -4.49  -638.460427    2      1      
iter:  19  08:29:33  -7.37  -4.92  -638.460419    2      1      
iter:  20  08:32:13  -7.35  -4.99  -638.460373    2      1      
iter:  21  08:34:43  -7.50  -4.93  -638.460501    2      1      

Converged after 21 iterations.

Dipole moment: (-56.314088, -48.210492, -0.697498) |e|*Ang

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

Kinetic:       +210.206358
Potential:     -421.331160
External:        +0.000000
XC:            -439.666313
Entropy (-ST):   -1.346614
Local:          +13.003921
--------------------------
Free energy:   -639.133808
Extrapolated:  -638.460501

Fermi level: -5.53086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.44296    0.06520
  0   319     -5.43171    0.06014
  0   320     -5.40118    0.04771
  0   321     -5.30830    0.02166

  1   318     -5.66211    0.35019
  1   319     -5.63069    0.32477
  1   320     -5.59696    0.29311
  1   321     -5.58474    0.28069



Forces in eV/Ang:
  0 O    -0.00143    0.00386    0.78975
  1 Mo    0.00098   -0.00899   -3.09928
  2 Mo   -0.00009    0.00272    2.36451
  3 O     2.46812    0.00064   -0.42455
  4 O    -2.46845    0.00081   -0.42429
  5 O     0.00049    0.01002    2.38839
  6 O    -0.00036    0.00540   -3.05283
  7 Mo    0.00099   -0.17760    0.00836
  8 Mo   -0.00738    0.04184   -0.47887
  9 O     2.59710    0.03189   -0.19179
 10 O    -2.59622    0.03097   -0.19322
 11 O     0.00062   -0.00174    2.29433
 12 O    -0.00444    0.01388    0.02785
 13 Mo    0.02540   -0.05952   -0.02481
 14 Mo   -0.01263    0.03029    0.01424
 15 O     0.01763    0.00515   -0.01548
 16 O    -0.00414    0.00466   -0.00856
 17 O    -0.02876   -0.08986   -0.01308
 18 O     0.00370   -0.02419   -0.03057
 19 Mo   -0.00858   -0.00583    0.12142
 20 Mo   -0.00369    0.07253   -0.04034
 21 O     0.00051   -0.02092   -0.14475
 22 O     0.05538    0.04439   -0.02433
 23 O     0.02225   -0.00937   -0.12905
 24 O     0.00060    0.00239    0.79107
 25 Mo    0.00080   -0.02329   -3.11439
 26 Mo   -0.00036   -0.00383    2.36330
 27 O     2.47178   -0.00018   -0.42739
 28 O    -2.47126   -0.00079   -0.42760
 29 O    -0.00041    0.02825    2.36868
 30 O    -0.00026   -0.01368   -3.02392
 31 Mo   -0.00006    0.23270    0.08905
 32 Mo    0.00325   -0.02200   -0.39169
 33 O     2.62687   -0.01640   -0.24029
 34 O    -2.62705   -0.01933   -0.24436
 35 O    -0.00200    0.07258    2.22323
 36 O     0.00418   -0.01527    0.06438
 37 Mo    0.01779    0.11813    0.13167
 38 Mo   -0.00712   -0.00731   -0.00855
 39 O    -0.01079   -0.02876   -0.00477
 40 O     0.00907   -0.02745   -0.00346
 41 O     0.02139   -0.27321    0.65497
 42 O    -0.00602   -0.01781   -0.01691
 43 Mo    0.15520   -0.01670    0.09601
 44 Mo   -0.41545   -0.35396   -0.61044
 45 O    -0.13344    0.18711    0.20446
 46 O     0.02819    0.05101    0.08738
 47 O    -0.03687    0.05321   -0.14151
 48 O     0.00101    0.00347    0.79037
 49 Mo   -0.00264   -0.00753   -3.11053
 50 Mo    0.00014    0.00103    2.35151
 51 O     2.46168    0.00022   -0.42732
 52 O    -2.46118    0.00016   -0.42720
 53 O     0.00088    0.02397    2.37404
 54 O    -0.00072    0.01058   -3.01944
 55 Mo    0.00488   -0.02553    0.28469
 56 Mo   -0.00149   -0.06910   -0.23197
 57 O     2.61147    0.02423   -0.25406
 58 O    -2.61920    0.02547   -0.26025
 59 O    -0.00243   -0.03529    2.42045
 60 O     0.00259   -0.02905    0.08016
 61 Mo   -0.03428    0.17801   -0.05112
 62 Mo   -0.01151   -0.03543   -0.00318
 63 O    -0.01962    0.01683    0.00597
 64 O     0.02437    0.01484    0.00220
 65 O     0.00443   -0.02389    0.03016
 66 O    -0.00800    0.01522   -0.02387
 67 Mo    0.15750    0.09146    0.34025
 68 Mo   -0.09824    0.04859    0.20613
 69 O    -0.15848   -0.36727    0.48311
 70 O     0.07202   -0.20470    0.24713
 71 O    -0.01728   -0.05874   -0.20159
 72 N     0.00782   -0.11390    0.10015
 73 N     0.15574   -0.36065    0.16161
 74 O     0.08867    0.70109   -0.98716
 75 H     0.18459    0.43092   -0.53793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.651855    1.267261   24.705795    ( 0.0000,  0.0000,  0.0000)
  73 N      3.863065    1.126277   25.784161    ( 0.0000,  0.0000,  0.0000)
  74 O      3.084580    3.637553   25.452442    ( 0.0000,  0.0000,  0.0000)
  75 H      2.281679    3.206924   25.834440    ( 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  08:40:11  -2.66   +inf  -638.563396    3      1      
iter:   2  08:42:17  -2.99  -2.82  -639.264895    3      1      
iter:   3  08:44:23  -3.39  -2.07  -638.527443    3      1      
iter:   4  08:46:29  -3.91  -2.94  -638.513664    3      1      
iter:   5  08:48:35  -4.33  -3.19  -638.520616    2      1      
iter:   6  08:51:02  -4.72  -3.06  -638.493003    3      1      
iter:   7  08:53:41  -4.72  -3.68  -638.485022    3      1      
iter:   8  08:56:21  -5.38  -3.74  -638.487252    3      1      
iter:   9  08:59:01  -5.11  -3.69  -638.485373    3      1      
iter:  10  09:01:40  -4.90  -3.80  -638.488887    3      1      
iter:  11  09:04:08  -5.60  -3.92  -638.486411    2      1      
iter:  12  09:06:35  -5.70  -4.18  -638.488447    2      1      
iter:  13  09:09:02  -5.81  -3.93  -638.488579    2      1      
iter:  14  09:11:21  -5.95  -3.99  -638.486348    2      1      
iter:  15  09:13:28  -6.31  -4.28  -638.488110    2      1      
iter:  16  09:15:34  -6.29  -4.14  -638.486712    2      1      
iter:  17  09:17:40  -6.25  -4.59  -638.486842    2      1      
iter:  18  09:19:54  -6.68  -4.78  -638.486654    2      1      
iter:  19  09:22:35  -7.28  -4.57  -638.486993    2      1      
iter:  20  09:25:16  -7.62  -5.04  -638.487027    2      1      

Converged after 20 iterations.

Dipole moment: (-56.319083, -48.203672, -0.692744) |e|*Ang

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

Kinetic:       +210.016427
Potential:     -421.208528
External:        +0.000000
XC:            -439.628820
Entropy (-ST):   -1.345350
Local:          +13.006568
--------------------------
Free energy:   -639.159702
Extrapolated:  -638.487027

Fermi level: -5.52602

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.43799    0.06514
  0   319     -5.42689    0.06014
  0   320     -5.39643    0.04774
  0   321     -5.30345    0.02166

  1   318     -5.65714    0.35010
  1   319     -5.62584    0.32476
  1   320     -5.59190    0.29289
  1   321     -5.57992    0.28071



Forces in eV/Ang:
  0 O    -0.00141    0.00381    0.78978
  1 Mo    0.00097   -0.00897   -3.09838
  2 Mo   -0.00008    0.00272    2.36571
  3 O     2.46850    0.00064   -0.42413
  4 O    -2.46884    0.00080   -0.42386
  5 O     0.00046    0.00999    2.38852
  6 O    -0.00036    0.00541   -3.05217
  7 Mo    0.00100   -0.17755    0.00896
  8 Mo   -0.00726    0.04178   -0.47772
  9 O     2.59702    0.03194   -0.19160
 10 O    -2.59617    0.03098   -0.19302
 11 O     0.00064   -0.00173    2.29427
 12 O    -0.00437    0.01356    0.02716
 13 Mo    0.02469   -0.06008   -0.02572
 14 Mo   -0.01262    0.03030    0.01370
 15 O     0.01774    0.00508   -0.01556
 16 O    -0.00410    0.00469   -0.00860
 17 O    -0.02679   -0.08904   -0.00851
 18 O     0.00385   -0.02383   -0.03027
 19 Mo   -0.00794   -0.00585    0.12131
 20 Mo   -0.00641    0.07255   -0.04099
 21 O    -0.00148   -0.01781   -0.14038
 22 O     0.05512    0.04469   -0.02640
 23 O     0.02211   -0.00979   -0.13037
 24 O     0.00058    0.00240    0.79108
 25 Mo    0.00080   -0.02319   -3.11345
 26 Mo   -0.00034   -0.00381    2.36451
 27 O     2.47217   -0.00019   -0.42696
 28 O    -2.47164   -0.00079   -0.42718
 29 O    -0.00041    0.02828    2.36890
 30 O    -0.00027   -0.01366   -3.02324
 31 Mo   -0.00005    0.23262    0.08962
 32 Mo    0.00312   -0.02200   -0.39068
 33 O     2.62674   -0.01642   -0.24006
 34 O    -2.62695   -0.01929   -0.24415
 35 O    -0.00202    0.07255    2.22287
 36 O     0.00420   -0.01511    0.06348
 37 Mo    0.01681    0.11798    0.13181
 38 Mo   -0.00715   -0.00743   -0.00851
 39 O    -0.01083   -0.02865   -0.00480
 40 O     0.00922   -0.02753   -0.00348
 41 O     0.02048   -0.27223    0.65070
 42 O    -0.00609   -0.01772   -0.01651
 43 Mo    0.15344   -0.01701    0.09514
 44 Mo   -0.40715   -0.34526   -0.57096
 45 O    -0.13570    0.18524    0.20066
 46 O     0.02899    0.05232    0.08860
 47 O    -0.03526    0.05392   -0.14305
 48 O     0.00101    0.00350    0.79041
 49 Mo   -0.00260   -0.00765   -3.10962
 50 Mo    0.00013    0.00101    2.35271
 51 O     2.46205    0.00020   -0.42690
 52 O    -2.46156    0.00017   -0.42677
 53 O     0.00086    0.02401    2.37413
 54 O    -0.00072    0.01059   -3.01877
 55 Mo    0.00488   -0.02552    0.28514
 56 Mo   -0.00143   -0.06910   -0.23075
 57 O     2.61148    0.02425   -0.25389
 58 O    -2.61913    0.02545   -0.26004
 59 O    -0.00244   -0.03529    2.42015
 60 O     0.00261   -0.02870    0.07953
 61 Mo   -0.03444    0.17656   -0.05092
 62 Mo   -0.01149   -0.03526   -0.00316
 63 O    -0.01926    0.01693    0.00589
 64 O     0.02412    0.01482    0.00215
 65 O     0.00440   -0.02324    0.03055
 66 O    -0.00802    0.01484   -0.02358
 67 Mo    0.15585    0.09152    0.34077
 68 Mo   -0.09840    0.04470    0.20741
 69 O    -0.15837   -0.36621    0.47722
 70 O     0.07136   -0.20288    0.24015
 71 O    -0.01680   -0.05994   -0.20377
 72 N     0.06154   -0.13710    0.11457
 73 N     0.10451   -0.33429    0.12730
 74 O     0.07388    0.62938   -1.01697
 75 H     0.23509    0.45044   -0.57172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.650605    1.267402   24.707420    ( 0.0000,  0.0000,  0.0000)
  73 N      3.855047    1.128670   25.787180    ( 0.0000,  0.0000,  0.0000)
  74 O      3.094805    3.643424   25.446524    ( 0.0000,  0.0000,  0.0000)
  75 H      2.292261    3.219612   25.835613    ( 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  09:31:29  -3.15   +inf  -638.529417    3      1      
iter:   2  09:34:10  -3.50  -3.14  -638.680087    3      1      
iter:   3  09:36:43  -3.82  -2.36  -638.523429    3      1      
iter:   4  09:39:10  -4.58  -3.17  -638.509433    2      1      
iter:   5  09:41:37  -4.95  -3.78  -638.510074    2      1      
iter:   6  09:44:05  -5.31  -3.61  -638.503694    3      1      
iter:   7  09:46:18  -5.45  -3.94  -638.502030    2      1      
iter:   8  09:48:24  -5.61  -3.98  -638.504273    2      1      
iter:   9  09:50:30  -5.44  -4.06  -638.504344    3      1      
iter:  10  09:52:36  -5.93  -4.43  -638.504230    2      1      
iter:  11  09:54:51  -6.55  -4.50  -638.503814    2      1      
iter:  12  09:57:31  -6.41  -4.44  -638.505238    2      1      
iter:  13  10:00:09  -6.84  -4.21  -638.504766    2      1      
iter:  14  10:02:49  -6.65  -4.48  -638.504097    2      1      
iter:  15  10:05:28  -6.97  -4.73  -638.504341    2      1      
iter:  16  10:08:06  -7.11  -5.05  -638.504027    2      1      
iter:  17  10:10:45  -7.58  -4.73  -638.504243    2      1      

Converged after 17 iterations.

Dipole moment: (-56.321347, -48.200916, -0.688390) |e|*Ang

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

Kinetic:       +209.974922
Potential:     -421.180071
External:        +0.000000
XC:            -439.633128
Entropy (-ST):   -1.344488
Local:          +13.006278
--------------------------
Free energy:   -639.176487
Extrapolated:  -638.504243

Fermi level: -5.52206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.43417    0.06520
  0   319     -5.42290    0.06013
  0   320     -5.39235    0.04770
  0   321     -5.29952    0.02166

  1   318     -5.65327    0.35016
  1   319     -5.62198    0.32484
  1   320     -5.58782    0.29276
  1   321     -5.57576    0.28049



Forces in eV/Ang:
  0 O    -0.00143    0.00381    0.78963
  1 Mo    0.00098   -0.00900   -3.09900
  2 Mo   -0.00008    0.00271    2.36472
  3 O     2.46810    0.00065   -0.42444
  4 O    -2.46844    0.00080   -0.42417
  5 O     0.00047    0.00997    2.38840
  6 O    -0.00036    0.00540   -3.05279
  7 Mo    0.00100   -0.17756    0.00862
  8 Mo   -0.00734    0.04179   -0.47810
  9 O     2.59729    0.03189   -0.19185
 10 O    -2.59640    0.03096   -0.19324
 11 O     0.00064   -0.00168    2.29457
 12 O    -0.00438    0.01331    0.02697
 13 Mo    0.02483   -0.06022   -0.02546
 14 Mo   -0.01255    0.03018    0.01410
 15 O     0.01767    0.00512   -0.01508
 16 O    -0.00407    0.00469   -0.00815
 17 O    -0.02766   -0.08839   -0.00513
 18 O     0.00386   -0.02396   -0.02981
 19 Mo   -0.00803   -0.00553    0.12182
 20 Mo   -0.00219    0.06908   -0.03914
 21 O    -0.00250   -0.01686   -0.13831
 22 O     0.05593    0.04519   -0.02531
 23 O     0.02180   -0.00979   -0.13055
 24 O     0.00058    0.00239    0.79090
 25 Mo    0.00081   -0.02312   -3.11408
 26 Mo   -0.00034   -0.00383    2.36350
 27 O     2.47178   -0.00019   -0.42727
 28 O    -2.47125   -0.00079   -0.42749
 29 O    -0.00040    0.02829    2.36884
 30 O    -0.00026   -0.01362   -3.02392
 31 Mo   -0.00005    0.23258    0.08931
 32 Mo    0.00313   -0.02199   -0.39099
 33 O     2.62706   -0.01641   -0.24029
 34 O    -2.62726   -0.01930   -0.24439
 35 O    -0.00202    0.07256    2.22347
 36 O     0.00423   -0.01505    0.06300
 37 Mo    0.01678    0.11848    0.13192
 38 Mo   -0.00710   -0.00724   -0.00827
 39 O    -0.01091   -0.02859   -0.00441
 40 O     0.00924   -0.02740   -0.00307
 41 O     0.02001   -0.27157    0.64882
 42 O    -0.00598   -0.01783   -0.01690
 43 Mo    0.15225   -0.01783    0.09687
 44 Mo   -0.40427   -0.34564   -0.53789
 45 O    -0.13812    0.18366    0.19987
 46 O     0.03129    0.05169    0.09074
 47 O    -0.03389    0.05325   -0.14194
 48 O     0.00102    0.00351    0.79024
 49 Mo   -0.00263   -0.00771   -3.11023
 50 Mo    0.00013    0.00105    2.35172
 51 O     2.46167    0.00020   -0.42722
 52 O    -2.46118    0.00016   -0.42709
 53 O     0.00087    0.02404    2.37407
 54 O    -0.00071    0.01058   -3.01944
 55 Mo    0.00487   -0.02551    0.28497
 56 Mo   -0.00144   -0.06910   -0.23114
 57 O     2.61173    0.02429   -0.25412
 58 O    -2.61938    0.02551   -0.26029
 59 O    -0.00244   -0.03533    2.42061
 60 O     0.00261   -0.02844    0.07910
 61 Mo   -0.03474    0.17583   -0.05060
 62 Mo   -0.01141   -0.03542   -0.00259
 63 O    -0.01973    0.01678    0.00612
 64 O     0.02457    0.01456    0.00243
 65 O     0.00437   -0.02301    0.03123
 66 O    -0.00799    0.01487   -0.02364
 67 Mo    0.15527    0.09118    0.34135
 68 Mo   -0.09846    0.04375    0.20904
 69 O    -0.15967   -0.36525    0.47528
 70 O     0.07212   -0.20174    0.23782
 71 O    -0.01661   -0.05902   -0.20294
 72 N     0.05151   -0.13054    0.09320
 73 N     0.05022   -0.32631    0.18262
 74 O     0.06535    0.65857   -1.02471
 75 H     0.21508    0.43587   -0.57020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.652532    1.265779   24.707334    ( 0.0000,  0.0000,  0.0000)
  73 N      3.852614    1.128818   25.788449    ( 0.0000,  0.0000,  0.0000)
  74 O      3.092537    3.640254   25.446429    ( 0.0000,  0.0000,  0.0000)
  75 H      2.291636    3.213608   25.835694    ( 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  10:16:21  -3.97   +inf  -638.500725    3      1      
iter:   2  10:18:46  -4.56  -3.56  -638.499465    3      1      
iter:   3  10:21:12  -4.98  -3.34  -638.500416    3      1      
iter:   4  10:23:37  -5.31  -3.90  -638.497469    2      1      
iter:   5  10:25:56  -5.64  -3.76  -638.500367    2      1      
iter:   6  10:28:00  -5.85  -4.27  -638.499502    2      1      
iter:   7  10:30:05  -5.92  -4.60  -638.499602    2      1      
iter:   8  10:32:10  -6.28  -4.75  -638.499143    2      1      
iter:   9  10:34:15  -6.57  -4.43  -638.499884    2      1      
iter:  10  10:36:47  -6.98  -4.76  -638.499883    2      1      
iter:  11  10:39:25  -7.44  -4.79  -638.499715    2      1      

Converged after 11 iterations.

Dipole moment: (-56.320406, -48.202238, -0.688154) |e|*Ang

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

Kinetic:       +209.961381
Potential:     -421.159096
External:        +0.000000
XC:            -439.627820
Entropy (-ST):   -1.344437
Local:          +12.998038
--------------------------
Free energy:   -639.171934
Extrapolated:  -638.499715

Fermi level: -5.52209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.43437    0.06528
  0   319     -5.42288    0.06011
  0   320     -5.39209    0.04759
  0   321     -5.29954    0.02166

  1   318     -5.65337    0.35022
  1   319     -5.62191    0.32476
  1   320     -5.58795    0.29286
  1   321     -5.57587    0.28057



Forces in eV/Ang:
  0 O    -0.00146    0.00382    0.78976
  1 Mo    0.00099   -0.00901   -3.09922
  2 Mo   -0.00008    0.00271    2.36420
  3 O     2.46745    0.00064   -0.42462
  4 O    -2.46779    0.00080   -0.42435
  5 O     0.00049    0.00999    2.38800
  6 O    -0.00036    0.00541   -3.05338
  7 Mo    0.00099   -0.17760    0.00777
  8 Mo   -0.00745    0.04181   -0.47889
  9 O     2.59736    0.03188   -0.19211
 10 O    -2.59642    0.03097   -0.19351
 11 O     0.00062   -0.00169    2.29476
 12 O    -0.00438    0.01339    0.02709
 13 Mo    0.02530   -0.06033   -0.02556
 14 Mo   -0.01253    0.03015    0.01376
 15 O     0.01778    0.00523   -0.01497
 16 O    -0.00426    0.00470   -0.00808
 17 O    -0.02928   -0.08804   -0.00499
 18 O     0.00380   -0.02388   -0.02996
 19 Mo   -0.00890   -0.00573    0.12275
 20 Mo    0.00333    0.06611   -0.03765
 21 O    -0.00105   -0.01802   -0.14014
 22 O     0.05575    0.04562   -0.02478
 23 O     0.02008   -0.01013   -0.12938
 24 O     0.00059    0.00239    0.79103
 25 Mo    0.00082   -0.02310   -3.11431
 26 Mo   -0.00035   -0.00382    2.36301
 27 O     2.47113   -0.00018   -0.42745
 28 O    -2.47060   -0.00078   -0.42767
 29 O    -0.00040    0.02827    2.36843
 30 O    -0.00025   -0.01359   -3.02455
 31 Mo   -0.00006    0.23265    0.08842
 32 Mo    0.00320   -0.02199   -0.39175
 33 O     2.62712   -0.01639   -0.24056
 34 O    -2.62729   -0.01932   -0.24467
 35 O    -0.00202    0.07260    2.22362
 36 O     0.00423   -0.01510    0.06328
 37 Mo    0.01732    0.11884    0.13132
 38 Mo   -0.00712   -0.00723   -0.00882
 39 O    -0.01071   -0.02872   -0.00425
 40 O     0.00896   -0.02742   -0.00291
 41 O     0.02030   -0.27201    0.65035
 42 O    -0.00599   -0.01765   -0.01640
 43 Mo    0.15123   -0.01701    0.09726
 44 Mo   -0.40554   -0.34793   -0.54352
 45 O    -0.13729    0.18398    0.20072
 46 O     0.03125    0.05046    0.09010
 47 O    -0.03478    0.05411   -0.14153
 48 O     0.00103    0.00350    0.79036
 49 Mo   -0.00266   -0.00771   -3.11046
 50 Mo    0.00013    0.00103    2.35123
 51 O     2.46103    0.00020   -0.42740
 52 O    -2.46054    0.00016   -0.42727
 53 O     0.00088    0.02403    2.37369
 54 O    -0.00070    0.01053   -3.02006
 55 Mo    0.00486   -0.02553    0.28404
 56 Mo   -0.00147   -0.06911   -0.23195
 57 O     2.61176    0.02427   -0.25434
 58 O    -2.61946    0.02552   -0.26054
 59 O    -0.00245   -0.03535    2.42076
 60 O     0.00264   -0.02850    0.07945
 61 Mo   -0.03480    0.17634   -0.05107
 62 Mo   -0.01142   -0.03539   -0.00324
 63 O    -0.01933    0.01679    0.00637
 64 O     0.02411    0.01456    0.00276
 65 O     0.00444   -0.02322    0.03072
 66 O    -0.00798    0.01482   -0.02331
 67 Mo    0.15529    0.09060    0.34229
 68 Mo   -0.09821    0.04423    0.20968
 69 O    -0.15940   -0.36573    0.47658
 70 O     0.07189   -0.20195    0.23899
 71 O    -0.01695   -0.05917   -0.20177
 72 N     0.03412   -0.11996    0.12611
 73 N     0.05138   -0.33337    0.14387
 74 O     0.05202    0.67232   -0.99646
 75 H     0.20855    0.42693   -0.57270

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.656779    1.261084   24.705847    ( 0.0000,  0.0000,  0.0000)
  73 N      3.856221    1.123469   25.787767    ( 0.0000,  0.0000,  0.0000)
  74 O      3.072201    3.624616   25.455851    ( 0.0000,  0.0000,  0.0000)
  75 H      2.274925    3.182432   25.836157    ( 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  11:01:38  -2.64   +inf  -638.514363    3      1      
iter:   2  11:04:04  -2.34  -2.56  -641.730854    4      1      
iter:   3  11:06:19  -2.30  -1.85  -641.489532    3      1      
iter:   4  11:08:24  -2.77  -1.82  -638.845942    3      1      
iter:   5  11:10:29  -2.99  -2.37  -638.545200    4      1      
iter:   6  11:12:34  -3.47  -2.88  -638.499109    3      1      
iter:   7  11:14:39  -3.30  -3.25  -638.466772    3      1      
iter:   8  11:16:46  -4.03  -3.10  -638.469867    3      1      
iter:   9  11:19:25  -4.70  -3.61  -638.462413    2      1      
iter:  10  11:22:04  -4.81  -3.63  -638.467113    2      1      
iter:  11  11:24:43  -5.07  -3.55  -638.461025    2      1      
iter:  12  11:27:22  -4.92  -3.74  -638.464122    3      1      
iter:  13  11:29:49  -5.19  -3.79  -638.462119    2      1      
iter:  14  11:32:16  -5.56  -4.22  -638.462636    2      1      
iter:  15  11:34:44  -5.82  -4.26  -638.461448    2      1      
iter:  16  11:36:50  -6.28  -4.18  -638.461452    2      1      
iter:  17  11:38:56  -6.77  -4.21  -638.461363    2      1      
iter:  18  11:41:01  -6.61  -4.18  -638.461259    2      1      
iter:  19  11:43:07  -6.37  -4.14  -638.461446    2      1      
iter:  20  11:45:40  -6.81  -4.24  -638.460921    2      1      
iter:  21  11:48:19  -6.61  -4.06  -638.461715    2      1      
iter:  22  11:50:58  -7.34  -4.36  -638.461725    2      1      
iter:  23  11:53:37  -7.31  -4.39  -638.462040    2      1      
iter:  24  11:56:16  -6.75  -4.53  -638.462025    2      1      
iter:  25  11:58:55  -6.79  -4.56  -638.461450    2      1      
iter:  26  12:01:24  -7.25  -4.30  -638.461632    2      1      
iter:  27  12:03:52  -7.18  -4.39  -638.461582    2      1      
iter:  28  12:06:19  -7.34  -4.37  -638.461504    2      1      
iter:  29  12:08:29  -7.53  -4.32  -638.461630    2      1      

Converged after 29 iterations.

Dipole moment: (-56.314894, -48.213954, -0.694494) |e|*Ang

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

Kinetic:       +209.851846
Potential:     -421.032516
External:        +0.000000
XC:            -439.600189
Entropy (-ST):   -1.347855
Local:          +12.993156
--------------------------
Free energy:   -639.135558
Extrapolated:  -638.461630

Fermi level: -5.52709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.43883    0.06503
  0   319     -5.42825    0.06027
  0   320     -5.39869    0.04819
  0   321     -5.30469    0.02169

  1   318     -5.65810    0.35001
  1   319     -5.62738    0.32517
  1   320     -5.59274    0.29265
  1   321     -5.58070    0.28040



Forces in eV/Ang:
  0 O    -0.00146    0.00385    0.78547
  1 Mo    0.00098   -0.00898   -3.09585
  2 Mo   -0.00008    0.00273    2.37006
  3 O     2.47091    0.00064   -0.42244
  4 O    -2.47124    0.00081   -0.42217
  5 O     0.00051    0.00984    2.39134
  6 O    -0.00036    0.00539   -3.05047
  7 Mo    0.00097   -0.17776    0.01036
  8 Mo   -0.00751    0.04191   -0.47860
  9 O     2.59744    0.03193   -0.19053
 10 O    -2.59649    0.03102   -0.19196
 11 O     0.00062   -0.00176    2.29331
 12 O    -0.00434    0.01372    0.02704
 13 Mo    0.02579   -0.05970   -0.02540
 14 Mo   -0.01253    0.03012    0.01585
 15 O     0.01737    0.00521   -0.01559
 16 O    -0.00395    0.00459   -0.00874
 17 O    -0.03095   -0.08796   -0.00573
 18 O     0.00371   -0.02419   -0.03181
 19 Mo   -0.00942   -0.00422    0.11839
 20 Mo    0.00575    0.06833   -0.04170
 21 O     0.00018   -0.02028   -0.14695
 22 O     0.05597    0.04481   -0.02680
 23 O     0.01917   -0.01075   -0.13082
 24 O     0.00061    0.00239    0.78676
 25 Mo    0.00081   -0.02327   -3.11094
 26 Mo   -0.00036   -0.00381    2.36886
 27 O     2.47457   -0.00019   -0.42531
 28 O    -2.47405   -0.00080   -0.42552
 29 O    -0.00042    0.02828    2.37175
 30 O    -0.00023   -0.01378   -3.02146
 31 Mo   -0.00008    0.23289    0.09100
 32 Mo    0.00329   -0.02200   -0.39155
 33 O     2.62716   -0.01641   -0.23903
 34 O    -2.62730   -0.01938   -0.24311
 35 O    -0.00201    0.07265    2.22154
 36 O     0.00410   -0.01546    0.06386
 37 Mo    0.01822    0.11882    0.13163
 38 Mo   -0.00718   -0.00686   -0.00624
 39 O    -0.01120   -0.02873   -0.00460
 40 O     0.00938   -0.02731   -0.00326
 41 O     0.02283   -0.27445    0.65748
 42 O    -0.00603   -0.01684   -0.01794
 43 Mo    0.15296   -0.01930    0.09183
 44 Mo   -0.41358   -0.35403   -0.60881
 45 O    -0.13321    0.18613    0.20354
 46 O     0.02867    0.05025    0.08565
 47 O    -0.03861    0.05592   -0.14348
 48 O     0.00103    0.00347    0.78612
 49 Mo   -0.00268   -0.00758   -3.10711
 50 Mo    0.00014    0.00100    2.35701
 51 O     2.46445    0.00022   -0.42521
 52 O    -2.46396    0.00017   -0.42509
 53 O     0.00089    0.02409    2.37709
 54 O    -0.00071    0.01069   -3.01699
 55 Mo    0.00486   -0.02557    0.28668
 56 Mo   -0.00151   -0.06909   -0.23167
 57 O     2.61180    0.02423   -0.25282
 58 O    -2.61956    0.02548   -0.25903
 59 O    -0.00244   -0.03534    2.41892
 60 O     0.00239   -0.02893    0.07904
 61 Mo   -0.03427    0.17785   -0.05045
 62 Mo   -0.01145   -0.03576   -0.00160
 63 O    -0.01951    0.01698    0.00575
 64 O     0.02416    0.01485    0.00212
 65 O     0.00449   -0.02360    0.03185
 66 O    -0.00792    0.01447   -0.02391
 67 Mo    0.15708    0.09139    0.33737
 68 Mo   -0.09845    0.04556    0.19821
 69 O    -0.15786   -0.36759    0.48115
 70 O     0.07094   -0.20398    0.24478
 71 O    -0.01723   -0.06028   -0.20425
 72 N     0.00804   -0.10291    0.20298
 73 N     0.03299   -0.33782    0.04868
 74 O     0.01186    0.68273   -0.94444
 75 H     0.21825    0.44852   -0.57092

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.651964    1.260491   24.706001    ( 0.0000,  0.0000,  0.0000)
  73 N      3.853015    1.121982   25.787562    ( 0.0000,  0.0000,  0.0000)
  74 O      3.074593    3.628071   25.456159    ( 0.0000,  0.0000,  0.0000)
  75 H      2.277263    3.185183   25.837078    ( 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  12:13:21  -3.52   +inf  -638.853713    3      1      
iter:   2  12:15:27  -2.20  -2.35  -649.045521    3      1      
iter:   3  12:17:49  -2.95  -1.54  -639.347760    3      1      
iter:   4  12:20:28  -2.66  -2.08  -638.490573    3      1      
iter:   5  12:23:06  -3.28  -3.12  -638.505539    3      1      
iter:   6  12:25:44  -3.75  -3.03  -638.505871    2      1      
iter:   7  12:28:22  -4.06  -3.02  -638.499475    2      1      
iter:   8  12:31:00  -4.22  -3.06  -638.463123    3      1      
iter:   9  12:33:38  -4.74  -3.52  -638.463586    3      1      
iter:  10  12:36:00  -4.92  -3.27  -638.468156    2      1      
iter:  11  12:38:26  -4.95  -3.79  -638.464907    3      1      
iter:  12  12:40:52  -5.09  -3.87  -638.465776    2      1      
iter:  13  12:43:11  -5.65  -4.10  -638.465365    2      1      
iter:  14  12:45:16  -5.78  -4.07  -638.467014    2      1      
iter:  15  12:47:22  -6.17  -4.19  -638.465246    2      1      
iter:  16  12:49:27  -6.25  -4.10  -638.465968    2      1      
iter:  17  12:51:32  -6.63  -4.49  -638.465940    2      1      
iter:  18  12:53:37  -6.85  -4.59  -638.465759    2      1      
iter:  19  12:55:44  -6.87  -4.53  -638.465978    2      1      
iter:  20  12:58:22  -7.19  -4.73  -638.465884    2      1      
iter:  21  13:01:01  -7.37  -4.78  -638.465806    2      1      
iter:  22  13:03:39  -7.69  -4.73  -638.465886    2      1      

Converged after 22 iterations.

Dipole moment: (-56.315622, -48.217489, -0.694174) |e|*Ang

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

Kinetic:       +209.863221
Potential:     -421.061092
External:        +0.000000
XC:            -439.596337
Entropy (-ST):   -1.346742
Local:          +13.001693
--------------------------
Free energy:   -639.139257
Extrapolated:  -638.465886

Fermi level: -5.52758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.43961    0.06516
  0   319     -5.42850    0.06017
  0   320     -5.39813    0.04780
  0   321     -5.30509    0.02168

  1   318     -5.65878    0.35015
  1   319     -5.62763    0.32496
  1   320     -5.59345    0.29288
  1   321     -5.58144    0.28067



Forces in eV/Ang:
  0 O    -0.00143    0.00385    0.78938
  1 Mo    0.00097   -0.00901   -3.09820
  2 Mo   -0.00008    0.00272    2.36353
  3 O     2.46829    0.00064   -0.42418
  4 O    -2.46862    0.00081   -0.42392
  5 O     0.00047    0.00999    2.38842
  6 O    -0.00035    0.00539   -3.05336
  7 Mo    0.00100   -0.17740    0.00882
  8 Mo   -0.00739    0.04185   -0.47707
  9 O     2.59724    0.03188   -0.19103
 10 O    -2.59637    0.03096   -0.19246
 11 O     0.00062   -0.00176    2.29414
 12 O    -0.00438    0.01360    0.02758
 13 Mo    0.02504   -0.06019   -0.02358
 14 Mo   -0.01249    0.03017    0.01474
 15 O     0.01750    0.00514   -0.01489
 16 O    -0.00402    0.00470   -0.00800
 17 O    -0.02865   -0.08800   -0.00691
 18 O     0.00379   -0.02409   -0.03037
 19 Mo   -0.00875   -0.00578    0.12158
 20 Mo    0.00032    0.06547   -0.03345
 21 O    -0.00101   -0.01948   -0.14175
 22 O     0.05503    0.04327   -0.02680
 23 O     0.02093   -0.00944   -0.12905
 24 O     0.00060    0.00238    0.79066
 25 Mo    0.00080   -0.02322   -3.11329
 26 Mo   -0.00036   -0.00380    2.36232
 27 O     2.47194   -0.00019   -0.42702
 28 O    -2.47142   -0.00079   -0.42723
 29 O    -0.00040    0.02826    2.36874
 30 O    -0.00026   -0.01366   -3.02439
 31 Mo   -0.00005    0.23249    0.08949
 32 Mo    0.00319   -0.02203   -0.39002
 33 O     2.62700   -0.01640   -0.23954
 34 O    -2.62718   -0.01933   -0.24363
 35 O    -0.00200    0.07250    2.22272
 36 O     0.00415   -0.01518    0.06413
 37 Mo    0.01737    0.11897    0.13188
 38 Mo   -0.00706   -0.00731   -0.00643
 39 O    -0.01094   -0.02877   -0.00419
 40 O     0.00918   -0.02756   -0.00292
 41 O     0.02055   -0.27388    0.65479
 42 O    -0.00598   -0.01751   -0.01753
 43 Mo    0.15456   -0.01624    0.09734
 44 Mo   -0.41045   -0.35104   -0.60173
 45 O    -0.13531    0.18462    0.20537
 46 O     0.02878    0.05170    0.08930
 47 O    -0.03548    0.05383   -0.14173
 48 O     0.00102    0.00349    0.78998
 49 Mo   -0.00264   -0.00758   -3.10944
 50 Mo    0.00013    0.00101    2.35056
 51 O     2.46184    0.00021   -0.42693
 52 O    -2.46135    0.00016   -0.42681
 53 O     0.00088    0.02399    2.37407
 54 O    -0.00071    0.01058   -3.01995
 55 Mo    0.00486   -0.02551    0.28497
 56 Mo   -0.00148   -0.06904   -0.23056
 57 O     2.61164    0.02425   -0.25332
 58 O    -2.61932    0.02548   -0.25948
 59 O    -0.00243   -0.03519    2.41996
 60 O     0.00253   -0.02886    0.08005
 61 Mo   -0.03439    0.17807   -0.04977
 62 Mo   -0.01142   -0.03527   -0.00118
 63 O    -0.01971    0.01689    0.00641
 64 O     0.02455    0.01483    0.00267
 65 O     0.00433   -0.02392    0.03007
 66 O    -0.00798    0.01494   -0.02443
 67 Mo    0.15723    0.08981    0.34198
 68 Mo   -0.09809    0.04748    0.20505
 69 O    -0.15903   -0.36626    0.48090
 70 O     0.07249   -0.20388    0.24479
 71 O    -0.01725   -0.05902   -0.20248
 72 N     0.03918   -0.12766    0.20712
 73 N     0.02629   -0.34418    0.05774
 74 O     0.01518    0.64442   -0.96123
 75 H     0.24701    0.47301   -0.57946

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.634673    1.258390   24.708624    ( 0.0000,  0.0000,  0.0000)
  73 N      3.833502    1.118887   25.790352    ( 0.0000,  0.0000,  0.0000)
  74 O      3.093161    3.645523   25.450762    ( 0.0000,  0.0000,  0.0000)
  75 H      2.295552    3.208133   25.840235    ( 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  13:09:18  -2.50   +inf  -638.630906    3      1      
iter:   2  13:11:56  -2.68  -2.64  -640.986685    3      1      
iter:   3  13:14:33  -3.18  -1.83  -638.532422    3      1      
iter:   4  13:16:58  -3.32  -2.76  -638.542581    3      1      
iter:   5  13:19:23  -3.99  -2.96  -638.523689    3      1      
iter:   6  13:21:44  -4.46  -3.24  -638.512240    3      1      
iter:   7  13:23:49  -4.52  -3.45  -638.496178    3      1      
iter:   8  13:25:53  -5.21  -3.64  -638.496308    2      1      
iter:   9  13:27:58  -4.95  -3.58  -638.504055    3      1      
iter:  10  13:30:03  -5.09  -3.56  -638.494615    3      1      
iter:  11  13:32:11  -5.34  -3.98  -638.497566    2      1      
iter:  12  13:34:50  -5.39  -4.08  -638.498151    2      1      
iter:  13  13:37:28  -5.50  -3.92  -638.498966    3      1      
iter:  14  13:40:06  -5.84  -3.74  -638.495526    2      1      
iter:  15  13:42:45  -6.09  -4.07  -638.497227    2      1      
iter:  16  13:45:23  -6.30  -4.22  -638.497809    2      1      
iter:  17  13:48:01  -6.32  -4.08  -638.495662    2      1      
iter:  18  13:50:39  -6.28  -4.13  -638.496297    2      1      
iter:  19  13:53:17  -6.60  -4.41  -638.497408    2      1      
iter:  20  13:55:55  -6.53  -4.21  -638.497004    2      1      
iter:  21  13:58:34  -6.87  -4.67  -638.496531    2      1      
iter:  22  14:01:12  -7.26  -4.72  -638.496661    2      1      
iter:  23  14:03:38  -7.40  -4.89  -638.496755    2      1      

Converged after 23 iterations.

Dipole moment: (-56.320692, -48.228157, -0.690348) |e|*Ang

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

Kinetic:       +209.724467
Potential:     -420.986041
External:        +0.000000
XC:            -439.565359
Entropy (-ST):   -1.345017
Local:          +13.002687
--------------------------
Free energy:   -639.169264
Extrapolated:  -638.496755

Fermi level: -5.52362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.43558    0.06513
  0   319     -5.42443    0.06012
  0   320     -5.39398    0.04773
  0   321     -5.30111    0.02167

  1   318     -5.65469    0.35006
  1   319     -5.62347    0.32478
  1   320     -5.58926    0.29264
  1   321     -5.57745    0.28063



Forces in eV/Ang:
  0 O    -0.00138    0.00381    0.79008
  1 Mo    0.00094   -0.00903   -3.09803
  2 Mo   -0.00009    0.00272    2.36544
  3 O     2.46842    0.00066   -0.42419
  4 O    -2.46874    0.00081   -0.42393
  5 O     0.00043    0.00999    2.38818
  6 O    -0.00037    0.00541   -3.05183
  7 Mo    0.00106   -0.17759    0.00949
  8 Mo   -0.00708    0.04175   -0.47701
  9 O     2.59686    0.03189   -0.19127
 10 O    -2.59613    0.03088   -0.19270
 11 O     0.00065   -0.00170    2.29457
 12 O    -0.00414    0.01346    0.02715
 13 Mo    0.02333   -0.05965   -0.02526
 14 Mo   -0.01263    0.03020    0.01286
 15 O     0.01762    0.00466   -0.01592
 16 O    -0.00377    0.00465   -0.00874
 17 O    -0.02227   -0.08596   -0.00467
 18 O     0.00382   -0.02393   -0.03043
 19 Mo   -0.00699   -0.00532    0.12373
 20 Mo   -0.01499    0.05758   -0.03667
 21 O    -0.00299   -0.01491   -0.13351
 22 O     0.05205    0.04195   -0.03097
 23 O     0.02154   -0.01084   -0.12857
 24 O     0.00054    0.00237    0.79136
 25 Mo    0.00080   -0.02308   -3.11311
 26 Mo   -0.00034   -0.00376    2.36427
 27 O     2.47208   -0.00021   -0.42702
 28 O    -2.47154   -0.00079   -0.42726
 29 O    -0.00041    0.02826    2.36860
 30 O    -0.00028   -0.01362   -3.02294
 31 Mo    0.00000    0.23263    0.09017
 32 Mo    0.00297   -0.02202   -0.39005
 33 O     2.62667   -0.01648   -0.23973
 34 O    -2.62692   -0.01926   -0.24385
 35 O    -0.00201    0.07254    2.22325
 36 O     0.00418   -0.01519    0.06332
 37 Mo    0.01544    0.11943    0.12992
 38 Mo   -0.00729   -0.00762   -0.00904
 39 O    -0.01099   -0.02816   -0.00503
 40 O     0.00948   -0.02752   -0.00358
 41 O     0.02015   -0.27366    0.65087
 42 O    -0.00623   -0.01780   -0.01707
 43 Mo    0.15400   -0.01689    0.09784
 44 Mo   -0.40227   -0.34444   -0.54915
 45 O    -0.13967    0.17962    0.20547
 46 O     0.02753    0.05294    0.09073
 47 O    -0.03480    0.05508   -0.14432
 48 O     0.00102    0.00352    0.79069
 49 Mo   -0.00253   -0.00769   -3.10926
 50 Mo    0.00012    0.00097    2.35249
 51 O     2.46194    0.00020   -0.42697
 52 O    -2.46148    0.00017   -0.42683
 53 O     0.00083    0.02402    2.37396
 54 O    -0.00074    0.01055   -3.01847
 55 Mo    0.00486   -0.02551    0.28564
 56 Mo   -0.00133   -0.06900   -0.23050
 57 O     2.61150    0.02434   -0.25364
 58 O    -2.61902    0.02552   -0.25966
 59 O    -0.00240   -0.03532    2.42046
 60 O     0.00262   -0.02847    0.07976
 61 Mo   -0.03422    0.17652   -0.05145
 62 Mo   -0.01164   -0.03504   -0.00362
 63 O    -0.01948    0.01684    0.00567
 64 O     0.02467    0.01468    0.00192
 65 O     0.00438   -0.02408    0.03013
 66 O    -0.00827    0.01493   -0.02401
 67 Mo    0.15501    0.08943    0.34493
 68 Mo   -0.09839    0.04461    0.20916
 69 O    -0.15918   -0.36564    0.47615
 70 O     0.07192   -0.20210    0.23848
 71 O    -0.01667   -0.05900   -0.20270
 72 N     0.09406   -0.18567    0.22864
 73 N     0.11268   -0.32300    0.08805
 74 O     0.00450    0.58242   -1.00179
 75 H     0.28246    0.48578   -0.60596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.638205    1.255967   24.708692    ( 0.0000,  0.0000,  0.0000)
  73 N      3.833415    1.115253   25.790865    ( 0.0000,  0.0000,  0.0000)
  74 O      3.079148    3.634854   25.457660    ( 0.0000,  0.0000,  0.0000)
  75 H      2.284514    3.191417   25.842008    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:09:01  -3.00   +inf  -638.480031    3      1      
iter:   2  14:11:06  -2.74  -2.77  -639.383722    4      1      
iter:   3  14:13:11  -2.65  -2.16  -640.213586    3      1      
iter:   4  14:15:16  -3.12  -1.93  -638.606574    3      1      
iter:   5  14:17:21  -3.38  -2.57  -638.513795    3      1      
iter:   6  14:19:26  -3.92  -3.23  -638.489538    3      1      
iter:   7  14:21:36  -3.72  -3.48  -638.470842    3      1      
iter:   8  14:24:14  -4.69  -3.53  -638.474766    3      1      
iter:   9  14:26:52  -5.09  -3.93  -638.474220    2      1      
iter:  10  14:29:30  -5.02  -4.05  -638.475849    3      1      
iter:  11  14:32:09  -5.01  -3.83  -638.471129    2      1      
iter:  12  14:34:47  -5.71  -4.03  -638.472685    2      1      
iter:  13  14:37:18  -6.14  -4.23  -638.471257    2      1      
iter:  14  14:39:44  -6.02  -3.99  -638.473799    2      1      
iter:  15  14:42:10  -6.08  -4.09  -638.472011    2      1      
iter:  16  14:44:33  -6.47  -4.37  -638.471847    2      1      
iter:  17  14:46:39  -6.49  -4.27  -638.472930    2      1      
iter:  18  14:48:55  -6.38  -4.58  -638.472313    2      1      
iter:  19  14:51:00  -6.75  -4.66  -638.472677    2      1      
iter:  20  14:53:05  -7.19  -4.98  -638.472694    2      1      
iter:  21  14:55:09  -7.45  -5.04  -638.472671    2      1      

Converged after 21 iterations.

Dipole moment: (-56.316944, -48.235259, -0.693929) |e|*Ang

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

Kinetic:       +209.803409
Potential:     -421.013700
External:        +0.000000
XC:            -439.586467
Entropy (-ST):   -1.346244
Local:          +12.997210
--------------------------
Free energy:   -639.145793
Extrapolated:  -638.472671

Fermi level: -5.52763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.43982    0.06524
  0   319     -5.42843    0.06011
  0   320     -5.39776    0.04764
  0   321     -5.30511    0.02167

  1   318     -5.65890    0.35021
  1   319     -5.62740    0.32471
  1   320     -5.59355    0.29292
  1   321     -5.58169    0.28087



Forces in eV/Ang:
  0 O    -0.00139    0.00384    0.78973
  1 Mo    0.00095   -0.00902   -3.09952
  2 Mo   -0.00009    0.00271    2.36402
  3 O     2.46764    0.00064   -0.42456
  4 O    -2.46796    0.00080   -0.42430
  5 O     0.00046    0.01003    2.38828
  6 O    -0.00037    0.00542   -3.05292
  7 Mo    0.00104   -0.17755    0.00839
  8 Mo   -0.00720    0.04181   -0.47872
  9 O     2.59702    0.03192   -0.19175
 10 O    -2.59627    0.03092   -0.19319
 11 O     0.00063   -0.00174    2.29472
 12 O    -0.00419    0.01370    0.02798
 13 Mo    0.02386   -0.06020   -0.02491
 14 Mo   -0.01257    0.03021    0.01338
 15 O     0.01771    0.00495   -0.01543
 16 O    -0.00399    0.00483   -0.00832
 17 O    -0.02437   -0.08647   -0.00362
 18 O     0.00370   -0.02410   -0.03053
 19 Mo   -0.00763   -0.00493    0.12402
 20 Mo   -0.00983    0.05973   -0.03135
 21 O    -0.00299   -0.01579   -0.13551
 22 O     0.05307    0.04234   -0.03040
 23 O     0.02064   -0.00985   -0.12647
 24 O     0.00056    0.00238    0.79102
 25 Mo    0.00079   -0.02318   -3.11460
 26 Mo   -0.00034   -0.00383    2.36282
 27 O     2.47130   -0.00019   -0.42739
 28 O    -2.47077   -0.00078   -0.42762
 29 O    -0.00041    0.02824    2.36863
 30 O    -0.00027   -0.01363   -3.02407
 31 Mo   -0.00001    0.23266    0.08908
 32 Mo    0.00305   -0.02201   -0.39159
 33 O     2.62681   -0.01644   -0.24026
 34 O    -2.62704   -0.01930   -0.24438
 35 O    -0.00200    0.07257    2.22344
 36 O     0.00416   -0.01535    0.06453
 37 Mo    0.01611    0.11965    0.12963
 38 Mo   -0.00728   -0.00734   -0.00880
 39 O    -0.01088   -0.02852   -0.00458
 40 O     0.00923   -0.02766   -0.00312
 41 O     0.02078   -0.27518    0.65517
 42 O    -0.00609   -0.01773   -0.01714
 43 Mo    0.15575   -0.01636    0.09941
 44 Mo   -0.40815   -0.34753   -0.59112
 45 O    -0.13805    0.18056    0.21057
 46 O     0.02646    0.05255    0.09270
 47 O    -0.03546    0.05377   -0.14229
 48 O     0.00101    0.00349    0.79033
 49 Mo   -0.00256   -0.00759   -3.11077
 50 Mo    0.00013    0.00104    2.35105
 51 O     2.46119    0.00020   -0.42734
 52 O    -2.46072    0.00017   -0.42721
 53 O     0.00084    0.02397    2.37401
 54 O    -0.00072    0.01052   -3.01960
 55 Mo    0.00485   -0.02555    0.28470
 56 Mo   -0.00137   -0.06900   -0.23219
 57 O     2.61160    0.02429   -0.25408
 58 O    -2.61915    0.02547   -0.26014
 59 O    -0.00241   -0.03529    2.42071
 60 O     0.00259   -0.02880    0.08078
 61 Mo   -0.03401    0.17788   -0.05125
 62 Mo   -0.01161   -0.03536   -0.00370
 63 O    -0.01940    0.01685    0.00613
 64 O     0.02449    0.01475    0.00237
 65 O     0.00438   -0.02393    0.02933
 66 O    -0.00814    0.01508   -0.02385
 67 Mo    0.15682    0.08897    0.34501
 68 Mo   -0.09812    0.04705    0.20917
 69 O    -0.15911   -0.36629    0.48064
 70 O     0.07231   -0.20423    0.24456
 71 O    -0.01713   -0.05814   -0.20072
 72 N     0.07540   -0.16435    0.22775
 73 N     0.10809   -0.31232    0.08882
 74 O     0.03737    0.62312   -0.97170
 75 H     0.21947    0.45848   -0.57272

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.640672    1.255311   24.709369    ( 0.0000,  0.0000,  0.0000)
  73 N      3.831732    1.113435   25.791763    ( 0.0000,  0.0000,  0.0000)
  74 O      3.069452    3.629136   25.464113    ( 0.0000,  0.0000,  0.0000)
  75 H      2.275487    3.184515   25.844596    ( 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  15:00:47  -3.35   +inf  -638.467258    3      1      
iter:   2  15:03:26  -2.77  -2.72  -640.027241    4      1      
iter:   3  15:06:05  -2.71  -2.02  -639.294012    3      1      
iter:   4  15:08:44  -3.29  -2.09  -638.521359    3      1      
iter:   5  15:11:22  -3.64  -2.74  -638.489096    3      1      
iter:   6  15:14:00  -4.21  -3.25  -638.468538    3      1      
iter:   7  15:16:23  -4.05  -3.58  -638.454090    3      1      
iter:   8  15:18:49  -5.02  -3.95  -638.457192    3      1      
iter:   9  15:21:15  -5.20  -4.07  -638.453006    2      1      
iter:  10  15:23:21  -5.50  -3.55  -638.456126    2      1      
iter:  11  15:25:26  -5.67  -4.21  -638.457260    3      1      
iter:  12  15:27:31  -5.69  -4.08  -638.456291    2      1      
iter:  13  15:29:35  -5.93  -4.37  -638.456863    2      1      
iter:  14  15:31:40  -6.19  -4.23  -638.454937    2      1      
iter:  15  15:33:45  -6.73  -4.14  -638.455756    2      1      
iter:  16  15:36:23  -6.71  -4.43  -638.455315    2      1      
iter:  17  15:39:00  -7.08  -4.30  -638.455703    2      1      
iter:  18  15:41:38  -6.72  -4.58  -638.456183    2      1      
iter:  19  15:44:15  -7.33  -5.06  -638.456118    2      1      
iter:  20  15:46:53  -7.79  -5.19  -638.456147    2      1      

Converged after 20 iterations.

Dipole moment: (-56.314823, -48.238196, -0.696748) |e|*Ang

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

Kinetic:       +209.974180
Potential:     -421.137818
External:        +0.000000
XC:            -439.616370
Entropy (-ST):   -1.347309
Local:          +12.997515
--------------------------
Free energy:   -639.129801
Extrapolated:  -638.456147

Fermi level: -5.53003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.44210    0.06519
  0   319     -5.43091    0.06015
  0   320     -5.40030    0.04770
  0   321     -5.30755    0.02168

  1   318     -5.66130    0.35021
  1   319     -5.62978    0.32470
  1   320     -5.59609    0.29307
  1   321     -5.58426    0.28104



Forces in eV/Ang:
  0 O    -0.00140    0.00386    0.79002
  1 Mo    0.00095   -0.00900   -3.09878
  2 Mo   -0.00009    0.00272    2.36517
  3 O     2.46816    0.00064   -0.42419
  4 O    -2.46848    0.00080   -0.42392
  5 O     0.00048    0.01004    2.38840
  6 O    -0.00037    0.00541   -3.05229
  7 Mo    0.00103   -0.17756    0.00865
  8 Mo   -0.00728    0.04178   -0.47856
  9 O     2.59682    0.03191   -0.19148
 10 O    -2.59604    0.03092   -0.19293
 11 O     0.00062   -0.00175    2.29439
 12 O    -0.00422    0.01397    0.02800
 13 Mo    0.02427   -0.06065   -0.02546
 14 Mo   -0.01250    0.03032    0.01309
 15 O     0.01762    0.00506   -0.01568
 16 O    -0.00399    0.00483   -0.00864
 17 O    -0.02615   -0.08663   -0.00159
 18 O     0.00365   -0.02423   -0.03133
 19 Mo   -0.00800   -0.00508    0.12342
 20 Mo   -0.00497    0.06227   -0.02976
 21 O    -0.00274   -0.01617   -0.13687
 22 O     0.05374    0.04310   -0.02926
 23 O     0.01997   -0.01045   -0.12667
 24 O     0.00057    0.00239    0.79133
 25 Mo    0.00078   -0.02326   -3.11386
 26 Mo   -0.00035   -0.00382    2.36394
 27 O     2.47183   -0.00019   -0.42702
 28 O    -2.47130   -0.00077   -0.42724
 29 O    -0.00040    0.02824    2.36868
 30 O    -0.00026   -0.01368   -3.02339
 31 Mo   -0.00003    0.23270    0.08938
 32 Mo    0.00310   -0.02205   -0.39153
 33 O     2.62662   -0.01641   -0.23998
 34 O    -2.62683   -0.01933   -0.24410
 35 O    -0.00200    0.07253    2.22301
 36 O     0.00415   -0.01564    0.06481
 37 Mo    0.01650    0.11965    0.12921
 38 Mo   -0.00723   -0.00741   -0.00884
 39 O    -0.01099   -0.02868   -0.00483
 40 O     0.00928   -0.02769   -0.00344
 41 O     0.02119   -0.27618    0.65819
 42 O    -0.00607   -0.01772   -0.01748
 43 Mo    0.15658   -0.01587    0.09814
 44 Mo   -0.41051   -0.34588   -0.62515
 45 O    -0.13618    0.18156    0.21270
 46 O     0.02557    0.05202    0.09296
 47 O    -0.03662    0.05404   -0.14199
 48 O     0.00100    0.00347    0.79064
 49 Mo   -0.00257   -0.00754   -3.11004
 50 Mo    0.00013    0.00102    2.35217
 51 O     2.46170    0.00020   -0.42697
 52 O    -2.46123    0.00017   -0.42685
 53 O     0.00085    0.02395    2.37408
 54 O    -0.00071    0.01056   -3.01893
 55 Mo    0.00484   -0.02554    0.28495
 56 Mo   -0.00140   -0.06893   -0.23212
 57 O     2.61135    0.02428   -0.25381
 58 O    -2.61893    0.02544   -0.25991
 59 O    -0.00242   -0.03527    2.42033
 60 O     0.00254   -0.02887    0.08084
 61 Mo   -0.03383    0.17851   -0.05100
 62 Mo   -0.01158   -0.03537   -0.00388
 63 O    -0.01962    0.01692    0.00577
 64 O     0.02461    0.01488    0.00199
 65 O     0.00436   -0.02388    0.02899
 66 O    -0.00805    0.01529   -0.02396
 67 Mo    0.15744    0.08945    0.34393
 68 Mo   -0.09786    0.04783    0.20761
 69 O    -0.15840   -0.36695    0.48272
 70 O     0.07188   -0.20546    0.24775
 71 O    -0.01724   -0.05841   -0.20077
 72 N     0.05053   -0.15452    0.17562
 73 N     0.12892   -0.32139    0.11931
 74 O     0.08068    0.66117   -0.98454
 75 H     0.16481    0.42842   -0.54301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.642460    1.253077   24.710614    ( 0.0000,  0.0000,  0.0000)
  73 N      3.825960    1.108332   25.793559    ( 0.0000,  0.0000,  0.0000)
  74 O      3.049466    3.618456   25.478894    ( 0.0000,  0.0000,  0.0000)
  75 H      2.256485    3.169682   25.852100    ( 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  15:52:34  -2.75   +inf  -638.479212    3      1      
iter:   2  15:55:13  -2.32  -2.54  -641.240959    35     1      
iter:   3  15:57:51  -2.15  -1.89  -644.390388    36     1      
iter:   4  16:00:29  -2.72  -1.67  -639.775929    3      1      
iter:   5  16:03:08  -2.75  -2.05  -638.518741    4      1      
iter:   6  16:05:46  -3.10  -2.87  -638.471204    3      1      
iter:   7  16:08:24  -3.11  -3.18  -638.445170    3      1      
iter:   8  16:11:02  -3.85  -2.95  -638.433184    3      1      
iter:   9  16:13:40  -4.10  -3.45  -638.414311    3      1      
iter:  10  16:16:07  -4.59  -3.27  -638.422905    2      1      
iter:  11  16:18:32  -5.04  -3.71  -638.419814    2      1      
iter:  12  16:20:58  -5.07  -4.00  -638.420794    3      1      
iter:  13  16:23:17  -5.27  -3.85  -638.419553    3      1      
iter:  14  16:25:22  -5.20  -4.13  -638.420731    2      1      
iter:  15  16:27:27  -5.61  -3.91  -638.419614    2      1      
iter:  16  16:29:32  -6.08  -4.18  -638.419430    2      1      
iter:  17  16:31:37  -6.02  -4.39  -638.418688    2      1      
iter:  18  16:33:42  -6.62  -4.54  -638.418791    2      1      
iter:  19  16:35:46  -6.79  -4.60  -638.418944    2      1      
iter:  20  16:38:22  -6.48  -4.73  -638.418896    2      1      
iter:  21  16:40:59  -6.58  -4.53  -638.419557    2      1      
iter:  22  16:43:37  -6.94  -4.45  -638.418486    2      1      
iter:  23  16:46:15  -7.28  -4.48  -638.418815    2      1      
iter:  24  16:48:52  -7.80  -4.85  -638.418890    2      1      

Converged after 24 iterations.

Dipole moment: (-56.310606, -48.247741, -0.703037) |e|*Ang

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

Kinetic:       +210.159858
Potential:     -421.256140
External:        +0.000000
XC:            -439.644488
Entropy (-ST):   -1.349989
Local:          +12.996874
--------------------------
Free energy:   -639.093885
Extrapolated:  -638.418890

Fermi level: -5.53596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.44812    0.06522
  0   319     -5.43704    0.06024
  0   320     -5.40649    0.04779
  0   321     -5.31355    0.02169

  1   318     -5.66744    0.35036
  1   319     -5.63592    0.32488
  1   320     -5.60234    0.29338
  1   321     -5.59067    0.28153



Forces in eV/Ang:
  0 O    -0.00140    0.00389    0.78995
  1 Mo    0.00094   -0.00894   -3.09901
  2 Mo   -0.00008    0.00273    2.36496
  3 O     2.46869    0.00064   -0.42426
  4 O    -2.46900    0.00082   -0.42398
  5 O     0.00050    0.01003    2.38882
  6 O    -0.00036    0.00542   -3.05246
  7 Mo    0.00102   -0.17748    0.00901
  8 Mo   -0.00737    0.04180   -0.47891
  9 O     2.59710    0.03188   -0.19116
 10 O    -2.59632    0.03089   -0.19265
 11 O     0.00061   -0.00182    2.29461
 12 O    -0.00421    0.01438    0.02916
 13 Mo    0.02471   -0.06162   -0.02476
 14 Mo   -0.01243    0.03048    0.01429
 15 O     0.01755    0.00522   -0.01536
 16 O    -0.00402    0.00488   -0.00838
 17 O    -0.02822   -0.08673    0.00257
 18 O     0.00359   -0.02433   -0.03141
 19 Mo   -0.00814   -0.00447    0.12404
 20 Mo    0.00067    0.06690   -0.02461
 21 O    -0.00346   -0.01701   -0.13795
 22 O     0.05515    0.04375   -0.02729
 23 O     0.01972   -0.01143   -0.12621
 24 O     0.00059    0.00239    0.79128
 25 Mo    0.00076   -0.02344   -3.11410
 26 Mo   -0.00036   -0.00385    2.36373
 27 O     2.47236   -0.00020   -0.42709
 28 O    -2.47183   -0.00076   -0.42730
 29 O    -0.00039    0.02824    2.36906
 30 O    -0.00024   -0.01369   -3.02355
 31 Mo   -0.00004    0.23266    0.08978
 32 Mo    0.00314   -0.02203   -0.39185
 33 O     2.62692   -0.01630   -0.23971
 34 O    -2.62710   -0.01932   -0.24384
 35 O    -0.00200    0.07250    2.22326
 36 O     0.00410   -0.01602    0.06648
 37 Mo    0.01702    0.11950    0.13001
 38 Mo   -0.00722   -0.00741   -0.00735
 39 O    -0.01107   -0.02893   -0.00441
 40 O     0.00926   -0.02780   -0.00307
 41 O     0.02185   -0.27873    0.66592
 42 O    -0.00606   -0.01763   -0.01762
 43 Mo    0.15899   -0.01640    0.09672
 44 Mo   -0.41366   -0.34162   -0.69822
 45 O    -0.13298    0.18349    0.21770
 46 O     0.02315    0.05196    0.09458
 47 O    -0.03861    0.05407   -0.14181
 48 O     0.00098    0.00345    0.79060
 49 Mo   -0.00258   -0.00742   -3.11026
 50 Mo    0.00013    0.00102    2.35196
 51 O     2.46222    0.00021   -0.42701
 52 O    -2.46175    0.00018   -0.42690
 53 O     0.00086    0.02392    2.37445
 54 O    -0.00069    0.01053   -3.01909
 55 Mo    0.00482   -0.02552    0.28526
 56 Mo   -0.00143   -0.06889   -0.23251
 57 O     2.61152    0.02426   -0.25352
 58 O    -2.61911    0.02536   -0.25964
 59 O    -0.00244   -0.03522    2.42071
 60 O     0.00241   -0.02919    0.08195
 61 Mo   -0.03326    0.18004   -0.04895
 62 Mo   -0.01158   -0.03561   -0.00298
 63 O    -0.01981    0.01708    0.00604
 64 O     0.02470    0.01516    0.00222
 65 O     0.00434   -0.02387    0.02947
 66 O    -0.00793    0.01552   -0.02361
 67 Mo    0.15864    0.09087    0.34263
 68 Mo   -0.09719    0.04964    0.20499
 69 O    -0.15793   -0.36770    0.48723
 70 O     0.07207   -0.20767    0.25460
 71 O    -0.01740   -0.05858   -0.20056
 72 N     0.01142   -0.13051    0.11292
 73 N     0.16250   -0.33584    0.13230
 74 O     0.13574    0.70534   -0.97904
 75 H     0.10968    0.39323   -0.50668

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.637425    1.249954   24.710812    ( 0.0000,  0.0000,  0.0000)
  73 N      3.818591    1.105211   25.794093    ( 0.0000,  0.0000,  0.0000)
  74 O      3.044807    3.617519   25.484240    ( 0.0000,  0.0000,  0.0000)
  75 H      2.252026    3.165016   25.855939    ( 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  16:54:32  -3.50   +inf  -638.424622    3      1      
iter:   2  16:57:10  -3.71  -3.15  -638.575984    3      1      
iter:   3  16:59:48  -4.30  -2.37  -638.410526    3      1      
iter:   4  17:02:26  -4.14  -2.94  -638.408517    2      1      
iter:   5  17:04:54  -4.79  -4.08  -638.409854    2      1      
iter:   6  17:07:19  -5.27  -3.92  -638.408395    2      1      
iter:   7  17:09:44  -5.40  -4.27  -638.408595    3      1      
iter:   8  17:11:49  -5.49  -4.36  -638.408924    2      1      
iter:   9  17:13:54  -6.12  -4.13  -638.407427    2      1      
iter:  10  17:15:59  -6.68  -4.31  -638.407469    2      1      
iter:  11  17:18:04  -6.90  -4.39  -638.407925    2      1      
iter:  12  17:20:09  -6.78  -4.59  -638.408016    2      1      
iter:  13  17:22:27  -6.87  -4.83  -638.407725    2      1      
iter:  14  17:25:06  -7.11  -4.69  -638.408210    2      1      
iter:  15  17:27:44  -7.10  -4.65  -638.408377    2      1      
iter:  16  17:30:22  -7.25  -4.55  -638.407817    2      1      
iter:  17  17:33:01  -7.55  -4.89  -638.407955    2      1      

Converged after 17 iterations.

Dipole moment: (-56.309671, -48.256498, -0.705051) |e|*Ang

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

Kinetic:       +210.170293
Potential:     -421.266624
External:        +0.000000
XC:            -439.632402
Entropy (-ST):   -1.350443
Local:          +12.996000
--------------------------
Free energy:   -639.083177
Extrapolated:  -638.407955

Fermi level: -5.53795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.45013    0.06523
  0   319     -5.43902    0.06023
  0   320     -5.40831    0.04773
  0   321     -5.31554    0.02169

  1   318     -5.66950    0.35041
  1   319     -5.63777    0.32476
  1   320     -5.60448    0.29353
  1   321     -5.59293    0.28181



Forces in eV/Ang:
  0 O    -0.00137    0.00390    0.78994
  1 Mo    0.00092   -0.00894   -3.09867
  2 Mo   -0.00009    0.00273    2.36492
  3 O     2.46839    0.00063   -0.42408
  4 O    -2.46869    0.00081   -0.42380
  5 O     0.00049    0.01006    2.38910
  6 O    -0.00037    0.00541   -3.05257
  7 Mo    0.00102   -0.17751    0.00870
  8 Mo   -0.00727    0.04177   -0.47946
  9 O     2.59692    0.03189   -0.19110
 10 O    -2.59620    0.03086   -0.19262
 11 O     0.00060   -0.00184    2.29455
 12 O    -0.00411    0.01450    0.02936
 13 Mo    0.02430   -0.06145   -0.02424
 14 Mo   -0.01248    0.03055    0.01403
 15 O     0.01763    0.00519   -0.01529
 16 O    -0.00403    0.00495   -0.00827
 17 O    -0.02663   -0.08585    0.00207
 18 O     0.00364   -0.02424   -0.03137
 19 Mo   -0.00732   -0.00416    0.12284
 20 Mo   -0.00352    0.06330   -0.02563
 21 O    -0.00369   -0.01688   -0.13797
 22 O     0.05398    0.04272   -0.02992
 23 O     0.02023   -0.01214   -0.12623
 24 O     0.00057    0.00239    0.79128
 25 Mo    0.00075   -0.02346   -3.11376
 26 Mo   -0.00035   -0.00386    2.36369
 27 O     2.47205   -0.00019   -0.42691
 28 O    -2.47152   -0.00075   -0.42712
 29 O    -0.00039    0.02823    2.36929
 30 O    -0.00025   -0.01369   -3.02359
 31 Mo   -0.00003    0.23273    0.08950
 32 Mo    0.00308   -0.02200   -0.39240
 33 O     2.62675   -0.01633   -0.23965
 34 O    -2.62694   -0.01932   -0.24380
 35 O    -0.00200    0.07252    2.22308
 36 O     0.00409   -0.01608    0.06680
 37 Mo    0.01668    0.11962    0.12966
 38 Mo   -0.00739   -0.00741   -0.00734
 39 O    -0.01102   -0.02891   -0.00434
 40 O     0.00923   -0.02792   -0.00295
 41 O     0.02207   -0.27988    0.66726
 42 O    -0.00628   -0.01769   -0.01801
 43 Mo    0.16052   -0.01610    0.09496
 44 Mo   -0.41302   -0.33920   -0.72057
 45 O    -0.13255    0.18281    0.21983
 46 O     0.02129    0.05239    0.09528
 47 O    -0.03847    0.05439   -0.14258
 48 O     0.00097    0.00344    0.79060
 49 Mo   -0.00254   -0.00739   -3.10993
 50 Mo    0.00012    0.00103    2.35193
 51 O     2.46191    0.00021   -0.42683
 52 O    -2.46144    0.00018   -0.42672
 53 O     0.00085    0.02390    2.37474
 54 O    -0.00069    0.01053   -3.01915
 55 Mo    0.00481   -0.02553    0.28496
 56 Mo   -0.00139   -0.06888   -0.23323
 57 O     2.61138    0.02429   -0.25348
 58 O    -2.61892    0.02536   -0.25956
 59 O    -0.00245   -0.03522    2.42057
 60 O     0.00241   -0.02929    0.08228
 61 Mo   -0.03285    0.18041   -0.04863
 62 Mo   -0.01168   -0.03565   -0.00318
 63 O    -0.01983    0.01710    0.00618
 64 O     0.02481    0.01518    0.00237
 65 O     0.00437   -0.02405    0.02818
 66 O    -0.00804    0.01555   -0.02394
 67 Mo    0.15897    0.09081    0.34125
 68 Mo   -0.09709    0.05059    0.20364
 69 O    -0.15749   -0.36788    0.48740
 70 O     0.07201   -0.20836    0.25593
 71 O    -0.01708   -0.05839   -0.20098
 72 N     0.04425   -0.11125    0.11699
 73 N     0.17475   -0.33575    0.13588
 74 O     0.11207    0.66371   -0.94540
 75 H     0.14473    0.41231   -0.51530

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.488801    1.383297   10.697760    ( 0.0000,  0.0000,  0.0000)
   1 Mo     3.488801    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   2 Mo    -0.000000    1.383297   12.093281    ( 0.0000,  0.0000,  0.0000)
   3 O      1.395521    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   4 O      5.582082    0.000000   12.093281    ( 0.0000,  0.0000,  0.0000)
   5 O      3.488801    1.383297   13.488801    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.383297   14.186562    ( 0.0000,  0.0000,  0.0000)
   7 Mo     0.000000    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
   8 Mo     3.488801    1.383297   15.582082    ( 0.0000,  0.0000,  0.0000)
   9 O      4.884322    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  10 O      2.093281    0.000000   15.582082    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.383297   16.977603    ( 0.0000,  0.0000,  0.0000)
  12 O      3.487005    1.410290   17.540029    ( 0.0000,  0.0000,  0.0000)
  13 Mo     3.487665    0.037449   19.007050    ( 0.0000,  0.0000,  0.0000)
  14 Mo    -0.001598    1.383725   19.045868    ( 0.0000,  0.0000,  0.0000)
  15 O      1.501345    0.013177   19.037939    ( 0.0000,  0.0000,  0.0000)
  16 O      5.473012    0.012356   19.034718    ( 0.0000,  0.0000,  0.0000)
  17 O      3.489508    1.416553   20.557891    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.008505    1.370237   20.990503    ( 0.0000,  0.0000,  0.0000)
  19 Mo    -0.006476    0.161160   22.611489    ( 0.0000,  0.0000,  0.0000)
  20 Mo     3.480971    1.441562   22.470815    ( 0.0000,  0.0000,  0.0000)
  21 O      4.960419    0.005972   22.578614    ( 0.0000,  0.0000,  0.0000)
  22 O      2.002844    0.005760   22.574387    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000408    1.383510   24.097597    ( 0.0000,  0.0000,  0.0000)
  24 O      3.488801    4.149890   10.697760    ( 0.0000,  0.0000,  0.0000)
  25 Mo     3.488801    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  26 Mo    -0.000000    4.149890   12.093281    ( 0.0000,  0.0000,  0.0000)
  27 O      1.395521    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  28 O      5.582082    2.766593   12.093281    ( 0.0000,  0.0000,  0.0000)
  29 O      3.488801    4.149890   13.488801    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.149890   14.186562    ( 0.0000,  0.0000,  0.0000)
  31 Mo    -0.000000    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  32 Mo     3.488801    4.149890   15.582082    ( 0.0000,  0.0000,  0.0000)
  33 O      4.884322    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  34 O      2.093281    2.766593   15.582082    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.149890   16.977603    ( 0.0000,  0.0000,  0.0000)
  36 O      3.487523    4.155867   17.524321    ( 0.0000,  0.0000,  0.0000)
  37 Mo     3.486262    2.793083   19.053513    ( 0.0000,  0.0000,  0.0000)
  38 Mo    -0.001187    4.206442   19.184743    ( 0.0000,  0.0000,  0.0000)
  39 O      1.490838    2.800233   19.049307    ( 0.0000,  0.0000,  0.0000)
  40 O      5.484673    2.801131   19.046992    ( 0.0000,  0.0000,  0.0000)
  41 O      3.487923    4.172466   20.607012    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.002334    4.191735   21.118725    ( 0.0000,  0.0000,  0.0000)
  43 Mo    -0.010486    2.597435   22.577805    ( 0.0000,  0.0000,  0.0000)
  44 Mo     3.479918    4.082224   22.605179    ( 0.0000,  0.0000,  0.0000)
  45 O      5.013529    2.753961   22.563053    ( 0.0000,  0.0000,  0.0000)
  46 O      1.953392    2.752009   22.541308    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.001505    4.148731   23.908754    ( 0.0000,  0.0000,  0.0000)
  48 O      3.488801    6.916484   10.697760    ( 0.0000,  0.0000,  0.0000)
  49 Mo     3.488801    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  50 Mo    -0.000000    6.916484   12.093281    ( 0.0000,  0.0000,  0.0000)
  51 O      1.395521    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  52 O      5.582082    5.533187   12.093281    ( 0.0000,  0.0000,  0.0000)
  53 O      3.488801    6.916484   13.488801    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    6.916484   14.186562    ( 0.0000,  0.0000,  0.0000)
  55 Mo    -0.000000    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  56 Mo     3.488801    6.916484   15.582082    ( 0.0000,  0.0000,  0.0000)
  57 O      4.884322    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  58 O      2.093281    5.533187   15.582082    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    6.916484   16.977603    ( 0.0000,  0.0000,  0.0000)
  60 O      3.487508    6.920956   17.541788    ( 0.0000,  0.0000,  0.0000)
  61 Mo     3.487570    5.484412   19.032803    ( 0.0000,  0.0000,  0.0000)
  62 Mo    -0.000721    6.881017   19.155583    ( 0.0000,  0.0000,  0.0000)
  63 O      1.529068    5.542561   19.067476    ( 0.0000,  0.0000,  0.0000)
  64 O      5.445764    5.542952   19.069758    ( 0.0000,  0.0000,  0.0000)
  65 O      3.484937    6.935258   20.526625    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.001563    6.881001   21.133382    ( 0.0000,  0.0000,  0.0000)
  67 Mo    -0.010086    5.571138   22.828751    ( 0.0000,  0.0000,  0.0000)
  68 Mo     3.483250    6.936189   22.353203    ( 0.0000,  0.0000,  0.0000)
  69 O      4.947202    5.598379   22.640584    ( 0.0000,  0.0000,  0.0000)
  70 O      2.026119    5.597958   22.665550    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.010394    6.954245   23.994640    ( 0.0000,  0.0000,  0.0000)
  72 N      3.634212    1.248273   24.710133    ( 0.0000,  0.0000,  0.0000)
  73 N      3.814122    1.104635   25.793863    ( 0.0000,  0.0000,  0.0000)
  74 O      3.042236    3.617561   25.488691    ( 0.0000,  0.0000,  0.0000)
  75 H      2.248097    3.162608   25.859716    ( 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  17:38:42  -3.88   +inf  -638.401275    3      1      
iter:   2  17:41:21  -4.70  -3.87  -638.394212    2      1      
iter:   3  17:43:59  -5.03  -3.29  -638.404386    3      1      
iter:   4  17:46:38  -5.58  -3.56  -638.399451    2      1      
iter:   5  17:49:16  -5.95  -4.06  -638.398270    2      1      
iter:   6  17:51:41  -5.88  -4.10  -638.399652    2      1      
iter:   7  17:54:07  -5.88  -4.23  -638.398816    2      1      
iter:   8  17:56:33  -6.21  -4.68  -638.399540    2      1      
iter:   9  17:58:57  -6.64  -4.42  -638.399429    2      1      
iter:  10  18:01:03  -6.91  -4.50  -638.398833    2      1      
iter:  11  18:03:09  -7.62  -4.91  -638.399104    2      1      

Converged after 11 iterations.

Dipole moment: (-56.309646, -48.259561, -0.706064) |e|*Ang

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

Kinetic:       +210.143544
Potential:     -421.248051
External:        +0.000000
XC:            -439.609011
Entropy (-ST):   -1.350733
Local:          +12.989781
--------------------------
Free energy:   -639.074470
Extrapolated:  -638.399104

Fermi level: -5.53907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -5.45128    0.06525
  0   319     -5.44011    0.06022
  0   320     -5.40930    0.04768
  0   321     -5.31665    0.02169

  1   318     -5.67069    0.35046
  1   319     -5.63878    0.32465
  1   320     -5.60578    0.29371
  1   321     -5.59435    0.28213


