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

User:   hao@node036.cluster
Date:   Thu Feb 10 16:13:41 2022
Arch:   x86_64
Pid:    97614
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: 86.71 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                      
                 N O               
          OMo       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      3.570410    1.285435   24.731203    ( 0.0000,  0.0000,  0.0000)
  73 N      3.672956    1.209773   25.835616    ( 0.0000,  0.0000,  0.0000)
  74 O      3.496411    4.121378   24.593427    ( 0.0000,  0.0000,  0.0000)
  75 H      2.869959    3.768419   25.261091    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:16:57  +0.95   +inf  -774.916682    2      1      
iter:   2  16:19:25  +0.14  -0.93  -733.040926    36     1      
iter:   3  16:21:53  +0.52  -0.99  -680.364649    36     1      
iter:   4  16:24:20  +0.23  -1.17  -762.497019    36     1      
iter:   5  16:26:48  -0.61  -1.03  -661.206866    35     1      
iter:   6  16:29:15  -0.79  -1.32  -643.832396    36     1      
iter:   7  16:31:42  -1.16  -1.40  -642.822458    32     1      
iter:   8  16:34:10  -1.44  -1.43  -641.554598    4      1      
iter:   9  16:36:37  -1.48  -1.46  -641.117376    32     1      
iter:  10  16:39:04  -1.19  -1.51  -642.244086    32     1      
iter:  11  16:41:21  -1.29  -1.73  -642.534850    36     1      
iter:  12  16:43:48  -1.88  -1.80  -641.522504    4      1      
iter:  13  16:46:15  -1.81  -2.00  -642.397706    3      1      
iter:  14  16:48:42  -1.92  -1.95  -641.259655    4      1      
iter:  15  16:51:09  -2.30  -2.26  -641.102303    4      1      
iter:  16  16:53:33  -2.85  -2.30  -640.999872    3      1      
iter:  17  16:55:57  -2.90  -2.36  -640.926129    3      1      
iter:  18  16:58:21  -3.10  -2.47  -640.918033    3      1      
iter:  19  17:00:45  -3.59  -2.53  -640.929911    2      1      
iter:  20  17:02:59  -3.46  -2.52  -640.941271    3      1      
iter:  21  17:05:23  -3.57  -2.71  -640.935435    3      1      
iter:  22  17:07:46  -3.70  -2.85  -640.955567    3      1      
iter:  23  17:10:10  -4.17  -2.86  -640.937625    3      1      
iter:  24  17:12:34  -4.11  -3.07  -640.946187    3      1      
iter:  25  17:14:58  -4.23  -3.15  -640.939133    2      1      
iter:  26  17:17:22  -4.65  -3.53  -640.940076    3      1      
iter:  27  17:19:45  -5.12  -3.72  -640.939788    3      1      
iter:  28  17:22:09  -5.47  -3.77  -640.938147    2      1      
iter:  29  17:24:33  -5.67  -3.70  -640.938889    3      1      
iter:  30  17:26:50  -5.89  -3.92  -640.938963    2      1      
iter:  31  17:29:11  -5.94  -3.98  -640.939978    2      1      
iter:  32  17:31:35  -6.47  -4.05  -640.939588    2      1      
iter:  33  17:33:59  -6.74  -4.17  -640.939735    2      1      
iter:  34  17:36:23  -6.92  -4.18  -640.939547    2      1      
iter:  35  17:38:46  -6.72  -4.30  -640.939187    2      1      
iter:  36  17:41:10  -7.41  -4.37  -640.939298    2      1      

Converged after 36 iterations.

Dipole moment: (-56.369269, -48.094508, -0.059616) |e|*Ang

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

Kinetic:       +216.792465
Potential:     -427.920374
External:        +0.000000
XC:            -442.124875
Entropy (-ST):   -1.293727
Local:          +12.960350
--------------------------
Free energy:   -641.586161
Extrapolated:  -640.939298

Fermi level: -4.91683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.82668    0.06417
  0   319     -4.80873    0.05629
  0   320     -4.78760    0.04788
  0   321     -4.69869    0.02254

  1   318     -5.03772    0.34227
  1   319     -5.01719    0.32524
  1   320     -4.97433    0.28441
  1   321     -4.95916    0.26857



Forces in eV/Ang:
  0 O    -0.00278    0.00120    0.76677
  1 Mo    0.00088   -0.01083   -3.07998
  2 Mo    0.00025    0.00231    2.36579
  3 O     2.47351    0.00105   -0.42404
  4 O    -2.47402    0.00048   -0.42408
  5 O     0.00034    0.00909    2.38650
  6 O    -0.00076    0.00651   -3.04170
  7 Mo    0.00090   -0.17703    0.00976
  8 Mo   -0.00820    0.03860   -0.44563
  9 O     2.60277    0.03122   -0.19529
 10 O    -2.60139    0.03200   -0.19673
 11 O     0.00008    0.00123    2.29985
 12 O    -0.00331   -0.01053   -0.00904
 13 Mo    0.00799   -0.02857   -0.00777
 14 Mo   -0.01232    0.01450    0.00129
 15 O     0.01471   -0.00052   -0.01456
 16 O    -0.00297    0.00200   -0.00550
 17 O    -0.02345   -0.02692   -0.03595
 18 O     0.00599   -0.01307   -0.00360
 19 Mo   -0.01146   -0.03947   -0.00162
 20 Mo    0.09291   -0.28565   -0.06727
 21 O     0.04760   -0.02214   -0.07415
 22 O    -0.01112    0.01552   -0.02540
 23 O     0.02224    0.03295    0.03454
 24 O     0.00050    0.00208    0.76652
 25 Mo    0.00241   -0.01357   -3.09299
 26 Mo   -0.00016   -0.00298    2.36515
 27 O     2.47747   -0.00028   -0.42675
 28 O    -2.47715   -0.00126   -0.42728
 29 O    -0.00063    0.02906    2.36948
 30 O    -0.00020   -0.01091   -3.01603
 31 Mo    0.00134    0.22938    0.08718
 32 Mo    0.00295   -0.02350   -0.35334
 33 O     2.62877   -0.01945   -0.24318
 34 O    -2.62959   -0.01867   -0.24622
 35 O    -0.00269    0.07382    2.22106
 36 O     0.00109   -0.00029   -0.01629
 37 Mo    0.02897    0.11215    0.10662
 38 Mo   -0.00953   -0.00253   -0.00800
 39 O    -0.01190   -0.01534   -0.00205
 40 O     0.00253   -0.01989    0.00027
 41 O    -0.01986   -0.18313    0.11988
 42 O     0.00076   -0.00708    0.00172
 43 Mo    0.07121   -0.02399   -0.03392
 44 Mo    0.12286    0.06377    0.72312
 45 O    -0.21338    0.01607   -0.11902
 46 O     0.03590    0.00758    0.10173
 47 O     0.04008   -0.02708    0.03572
 48 O     0.00229    0.00557    0.76678
 49 Mo   -0.00323   -0.01556   -3.08910
 50 Mo    0.00016    0.00126    2.35334
 51 O     2.46733    0.00021   -0.42709
 52 O    -2.46739   -0.00044   -0.42650
 53 O     0.00096    0.02552    2.37286
 54 O    -0.00063    0.00919   -3.01078
 55 Mo    0.00399   -0.02619    0.28348
 56 Mo   -0.00146   -0.06549   -0.19564
 57 O     2.61598    0.02524   -0.25663
 58 O    -2.62189    0.02963   -0.26280
 59 O    -0.00215   -0.03797    2.41683
 60 O     0.01026   -0.00979    0.03737
 61 Mo   -0.04475    0.08553   -0.08265
 62 Mo   -0.01045   -0.02313    0.01028
 63 O    -0.00274    0.00564    0.00659
 64 O     0.01589    0.00562    0.00028
 65 O     0.00098   -0.03468    0.02098
 66 O    -0.00393   -0.00423   -0.00796
 67 Mo    0.00220    0.10522    0.06935
 68 Mo   -0.04213   -0.05673    0.21122
 69 O    -0.06434   -0.13943    0.12608
 70 O     0.00577   -0.01915   -0.14586
 71 O     0.00062   -0.00918   -0.06673
 72 N     0.00488    0.03689    0.12202
 73 N    -0.04046   -0.09296   -0.14070
 74 O    -0.14517    0.22050   -0.40261
 75 H     0.15231    0.25983   -0.54508

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo       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      3.569855    1.285564   24.732381    ( 0.0000,  0.0000,  0.0000)
  73 N      3.671777    1.207891   25.832970    ( 0.0000,  0.0000,  0.0000)
  74 O      3.495405    4.119703   24.594581    ( 0.0000,  0.0000,  0.0000)
  75 H      2.871619    3.769715   25.259757    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:00:01  -3.83   +inf  -640.951913    3      1      
iter:   2  18:02:26  -3.71  -3.08  -641.090202    4      1      
iter:   3  18:04:50  -3.92  -2.57  -640.949165    3      1      
iter:   4  18:07:05  -4.40  -2.93  -640.941265    3      1      
iter:   5  18:09:29  -4.86  -3.71  -640.942391    3      1      
iter:   6  18:11:53  -4.70  -3.71  -640.940568    3      1      
iter:   7  18:14:18  -4.96  -3.94  -640.941306    3      1      
iter:   8  18:16:42  -5.23  -3.80  -640.939941    2      1      
iter:   9  18:19:06  -5.47  -4.22  -640.939594    2      1      
iter:  10  18:21:31  -6.07  -4.44  -640.939916    2      1      
iter:  11  18:23:55  -6.02  -4.24  -640.939199    2      1      
iter:  12  18:26:18  -6.26  -4.40  -640.939691    2      1      
iter:  13  18:28:43  -6.50  -4.51  -640.939403    2      1      
iter:  14  18:31:07  -6.79  -4.65  -640.939454    2      1      
iter:  15  18:33:28  -6.87  -4.94  -640.939470    1      1      
iter:  16  18:35:45  -7.31  -5.13  -640.939419    2      1      
iter:  17  18:38:09  -7.77  -5.10  -640.939561    2      1      

Converged after 17 iterations.

Dipole moment: (-56.369068, -48.100280, -0.056127) |e|*Ang

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

Kinetic:       +216.699434
Potential:     -427.744797
External:        +0.000000
XC:            -442.271288
Entropy (-ST):   -1.293244
Local:          +13.023712
--------------------------
Free energy:   -641.586183
Extrapolated:  -640.939561

Fermi level: -4.91454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.82447    0.06420
  0   319     -4.80639    0.05627
  0   320     -4.78494    0.04774
  0   321     -4.69635    0.02253

  1   318     -5.03547    0.34230
  1   319     -5.01456    0.32493
  1   320     -4.97206    0.28443
  1   321     -4.95710    0.26881



Forces in eV/Ang:
  0 O    -0.00277    0.00121    0.76637
  1 Mo    0.00089   -0.01081   -3.08002
  2 Mo    0.00026    0.00230    2.36616
  3 O     2.47274    0.00104   -0.42617
  4 O    -2.47325    0.00046   -0.42621
  5 O     0.00035    0.00913    2.38593
  6 O    -0.00076    0.00649   -3.04191
  7 Mo    0.00091   -0.17697    0.00804
  8 Mo   -0.00822    0.03859   -0.44718
  9 O     2.60193    0.03130   -0.19606
 10 O    -2.60056    0.03207   -0.19747
 11 O     0.00009    0.00126    2.29817
 12 O    -0.00330   -0.01029   -0.00909
 13 Mo    0.00802   -0.02948   -0.00970
 14 Mo   -0.01232    0.01502   -0.00092
 15 O     0.01357   -0.00047   -0.01533
 16 O    -0.00182    0.00206   -0.00622
 17 O    -0.02339   -0.02734   -0.03376
 18 O     0.00595   -0.01313   -0.00340
 19 Mo   -0.01107   -0.04364   -0.00501
 20 Mo    0.09158   -0.28062   -0.08757
 21 O     0.04367   -0.01926   -0.06902
 22 O    -0.00788    0.01775   -0.02085
 23 O     0.02222    0.03228    0.03770
 24 O     0.00050    0.00208    0.76609
 25 Mo    0.00239   -0.01359   -3.09303
 26 Mo   -0.00016   -0.00301    2.36557
 27 O     2.47671   -0.00026   -0.42889
 28 O    -2.47639   -0.00123   -0.42941
 29 O    -0.00063    0.02906    2.36882
 30 O    -0.00020   -0.01085   -3.01657
 31 Mo    0.00134    0.22932    0.08552
 32 Mo    0.00298   -0.02355   -0.35479
 33 O     2.62795   -0.01947   -0.24381
 34 O    -2.62880   -0.01877   -0.24686
 35 O    -0.00269    0.07374    2.21932
 36 O     0.00111   -0.00041   -0.01635
 37 Mo    0.02834    0.11196    0.10442
 38 Mo   -0.00947   -0.00369   -0.01109
 39 O    -0.01303   -0.01565   -0.00288
 40 O     0.00377   -0.02011   -0.00049
 41 O    -0.01944   -0.18421    0.12208
 42 O     0.00074   -0.00885    0.00291
 43 Mo    0.07129   -0.01874   -0.03640
 44 Mo    0.12139    0.06628    0.72869
 45 O    -0.21647    0.01498   -0.11318
 46 O     0.03914    0.00599    0.10452
 47 O     0.03927   -0.02920    0.03547
 48 O     0.00227    0.00556    0.76638
 49 Mo   -0.00321   -0.01556   -3.08914
 50 Mo    0.00016    0.00130    2.35381
 51 O     2.46658    0.00020   -0.42926
 52 O    -2.46664   -0.00044   -0.42866
 53 O     0.00095    0.02550    2.37227
 54 O    -0.00063    0.00914   -3.01122
 55 Mo    0.00398   -0.02618    0.28174
 56 Mo   -0.00143   -0.06558   -0.19715
 57 O     2.61523    0.02521   -0.25734
 58 O    -2.62111    0.02956   -0.26352
 59 O    -0.00216   -0.03795    2.41525
 60 O     0.01024   -0.01006    0.03779
 61 Mo   -0.04471    0.08698   -0.08454
 62 Mo   -0.01046   -0.02195    0.00730
 63 O    -0.00393    0.00596    0.00570
 64 O     0.01706    0.00594   -0.00064
 65 O     0.00104   -0.03397    0.01813
 66 O    -0.00394   -0.00301   -0.00683
 67 Mo    0.00252    0.10396    0.06289
 68 Mo   -0.04227   -0.05904    0.21232
 69 O    -0.06531   -0.14083    0.12945
 70 O     0.00668   -0.02069   -0.14175
 71 O     0.00051   -0.00592   -0.06525
 72 N    -0.03544    0.06698   -0.35094
 73 N     0.01071   -0.12384    0.35306
 74 O    -0.01366    0.29865   -0.54834
 75 H     0.01948    0.18806   -0.40637

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo       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      3.568677    1.286028   24.729752    ( 0.0000,  0.0000,  0.0000)
  73 N      3.670525    1.204864   25.833628    ( 0.0000,  0.0000,  0.0000)
  74 O      3.495150    4.117918   24.595012    ( 0.0000,  0.0000,  0.0000)
  75 H      2.872818    3.770918   25.259157    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:58:44  -4.00   +inf  -640.940178    3      1      
iter:   2  19:01:08  -4.04  -3.25  -641.037525    3      1      
iter:   3  19:03:32  -4.32  -2.67  -640.940120    3      1      
iter:   4  19:05:59  -4.84  -3.50  -640.941778    3      1      
iter:   5  19:08:24  -4.98  -3.78  -640.938680    3      1      
iter:   6  19:10:39  -4.96  -3.75  -640.939428    3      1      
iter:   7  19:13:03  -5.27  -4.11  -640.938890    2      1      
iter:   8  19:15:27  -5.66  -3.99  -640.939614    2      1      
iter:   9  19:17:51  -6.14  -4.51  -640.939772    2      1      
iter:  10  19:20:15  -6.36  -4.54  -640.939102    2      1      
iter:  11  19:22:39  -6.20  -4.13  -640.939906    2      1      
iter:  12  19:25:03  -6.51  -4.51  -640.939539    2      1      
iter:  13  19:27:27  -6.93  -4.73  -640.939719    2      1      
iter:  14  19:29:46  -7.26  -4.78  -640.939563    2      1      
iter:  15  19:32:12  -7.28  -4.90  -640.939635    2      1      
iter:  16  19:34:40  -7.53  -5.22  -640.939639    2      1      

Converged after 16 iterations.

Dipole moment: (-56.369172, -48.098899, -0.061566) |e|*Ang

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

Kinetic:       +216.274276
Potential:     -427.397782
External:        +0.000000
XC:            -442.191411
Entropy (-ST):   -1.293699
Local:          +13.022128
--------------------------
Free energy:   -641.586488
Extrapolated:  -640.939639

Fermi level: -4.91939

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.82916    0.06413
  0   319     -4.81134    0.05631
  0   320     -4.79006    0.04785
  0   321     -4.70118    0.02253

  1   318     -5.04030    0.34229
  1   319     -5.01961    0.32511
  1   320     -4.97671    0.28422
  1   321     -4.96193    0.26879



Forces in eV/Ang:
  0 O    -0.00275    0.00121    0.76669
  1 Mo    0.00090   -0.01087   -3.07943
  2 Mo    0.00025    0.00230    2.36722
  3 O     2.47322    0.00104   -0.42595
  4 O    -2.47372    0.00047   -0.42598
  5 O     0.00034    0.00911    2.38601
  6 O    -0.00076    0.00649   -3.04158
  7 Mo    0.00090   -0.17692    0.00838
  8 Mo   -0.00816    0.03868   -0.44689
  9 O     2.60204    0.03129   -0.19608
 10 O    -2.60067    0.03204   -0.19749
 11 O     0.00010    0.00126    2.29809
 12 O    -0.00327   -0.01049   -0.00901
 13 Mo    0.00810   -0.02881   -0.00835
 14 Mo   -0.01236    0.01490    0.00009
 15 O     0.01353   -0.00060   -0.01520
 16 O    -0.00176    0.00191   -0.00611
 17 O    -0.02294   -0.02888   -0.04084
 18 O     0.00600   -0.01317   -0.00263
 19 Mo   -0.01142   -0.04384   -0.00491
 20 Mo    0.09090   -0.28060   -0.07433
 21 O     0.04620   -0.02221   -0.07432
 22 O    -0.01050    0.01489   -0.02652
 23 O     0.02204    0.03250    0.03255
 24 O     0.00050    0.00206    0.76641
 25 Mo    0.00237   -0.01357   -3.09244
 26 Mo   -0.00015   -0.00301    2.36661
 27 O     2.47718   -0.00027   -0.42867
 28 O    -2.47686   -0.00123   -0.42918
 29 O    -0.00063    0.02904    2.36900
 30 O    -0.00020   -0.01088   -3.01613
 31 Mo    0.00133    0.22929    0.08581
 32 Mo    0.00297   -0.02358   -0.35460
 33 O     2.62804   -0.01944   -0.24385
 34 O    -2.62891   -0.01875   -0.24690
 35 O    -0.00268    0.07373    2.21947
 36 O     0.00115   -0.00024   -0.01625
 37 Mo    0.02803    0.11122    0.10639
 38 Mo   -0.00949   -0.00372   -0.00994
 39 O    -0.01303   -0.01549   -0.00277
 40 O     0.00387   -0.01994   -0.00036
 41 O    -0.01939   -0.18418    0.12528
 42 O     0.00073   -0.00853    0.00228
 43 Mo    0.07043   -0.01935   -0.03601
 44 Mo    0.12116    0.06654    0.73403
 45 O    -0.21557    0.01741   -0.11824
 46 O     0.03905    0.00846    0.09805
 47 O     0.03914   -0.02767    0.03199
 48 O     0.00225    0.00559    0.76669
 49 Mo   -0.00319   -0.01553   -3.08852
 50 Mo    0.00016    0.00129    2.35483
 51 O     2.46707    0.00019   -0.42902
 52 O    -2.46712   -0.00043   -0.42843
 53 O     0.00094    0.02552    2.37244
 54 O    -0.00063    0.00918   -3.01083
 55 Mo    0.00399   -0.02622    0.28196
 56 Mo   -0.00144   -0.06560   -0.19702
 57 O     2.61533    0.02522   -0.25735
 58 O    -2.62121    0.02953   -0.26352
 59 O    -0.00217   -0.03795    2.41529
 60 O     0.01016   -0.01034    0.03794
 61 Mo   -0.04472    0.08738   -0.08461
 62 Mo   -0.01049   -0.02179    0.00879
 63 O    -0.00394    0.00602    0.00585
 64 O     0.01704    0.00597   -0.00042
 65 O     0.00103   -0.03452    0.01956
 66 O    -0.00390   -0.00335   -0.00768
 67 Mo    0.00242    0.10401    0.06436
 68 Mo   -0.04180   -0.05566    0.21211
 69 O    -0.06639   -0.14179    0.12790
 70 O     0.00787   -0.02194   -0.14210
 71 O     0.00051   -0.00750   -0.06907
 72 N     0.00905    0.03262    0.10689
 73 N    -0.03084   -0.08292   -0.12062
 74 O     0.06727    0.35419   -0.64532
 75 H    -0.06156    0.13914   -0.31812

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 N O               
          OMo       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      3.566875    1.286588   24.728465    ( 0.0000,  0.0000,  0.0000)
  73 N      3.667885    1.199558   25.831026    ( 0.0000,  0.0000,  0.0000)
  74 O      3.497141    4.115993   24.593159    ( 0.0000,  0.0000,  0.0000)
  75 H      2.872599    3.771706   25.260821    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:49:03  -3.84   +inf  -640.941403    3      1      
iter:   2  19:51:31  -4.51  -3.68  -640.939818    3      1      
iter:   3  19:53:59  -4.92  -3.48  -640.942729    3      1      
iter:   4  19:56:27  -5.28  -3.71  -640.939652    2      1      
iter:   5  19:58:55  -5.36  -3.98  -640.941120    3      1      
iter:   6  20:01:23  -5.37  -4.05  -640.940253    2      1      
iter:   7  20:03:51  -5.85  -4.53  -640.940428    2      1      
iter:   8  20:06:20  -6.09  -4.45  -640.940145    2      1      
iter:   9  20:08:48  -6.21  -4.53  -640.940004    2      1      
iter:  10  20:11:16  -6.73  -4.63  -640.940218    2      1      
iter:  11  20:13:44  -7.00  -4.81  -640.940019    2      1      
iter:  12  20:16:13  -7.00  -4.75  -640.940153    2      1      
iter:  13  20:18:41  -7.27  -5.17  -640.940180    2      1      
iter:  14  20:21:09  -7.63  -5.15  -640.940233    2      1      

Converged after 14 iterations.

Dipole moment: (-56.369871, -48.102862, -0.058113) |e|*Ang

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

Kinetic:       +216.393157
Potential:     -427.495965
External:        +0.000000
XC:            -442.208136
Entropy (-ST):   -1.293601
Local:          +13.017511
--------------------------
Free energy:   -641.587033
Extrapolated:  -640.940233

Fermi level: -4.91641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.82634    0.06420
  0   319     -4.80836    0.05631
  0   320     -4.78680    0.04774
  0   321     -4.69821    0.02253

  1   318     -5.03748    0.34241
  1   319     -5.01654    0.32503
  1   320     -4.97372    0.28421
  1   321     -4.95908    0.26893



Forces in eV/Ang:
  0 O    -0.00274    0.00121    0.76655
  1 Mo    0.00089   -0.01091   -3.08008
  2 Mo    0.00025    0.00230    2.36613
  3 O     2.47258    0.00103   -0.42625
  4 O    -2.47308    0.00046   -0.42629
  5 O     0.00034    0.00912    2.38555
  6 O    -0.00076    0.00649   -3.04238
  7 Mo    0.00091   -0.17694    0.00785
  8 Mo   -0.00813    0.03871   -0.44738
  9 O     2.60203    0.03130   -0.19621
 10 O    -2.60068    0.03204   -0.19762
 11 O     0.00011    0.00128    2.29834
 12 O    -0.00323   -0.01045   -0.00914
 13 Mo    0.00789   -0.02840   -0.00799
 14 Mo   -0.01233    0.01497    0.00037
 15 O     0.01360   -0.00061   -0.01505
 16 O    -0.00184    0.00193   -0.00597
 17 O    -0.02245   -0.03062   -0.04474
 18 O     0.00610   -0.01313   -0.00237
 19 Mo   -0.01114   -0.04392   -0.00573
 20 Mo    0.08925   -0.27691   -0.07741
 21 O     0.04579   -0.02172   -0.07175
 22 O    -0.01102    0.01465   -0.02522
 23 O     0.02212    0.03299    0.03347
 24 O     0.00050    0.00206    0.76624
 25 Mo    0.00236   -0.01351   -3.09310
 26 Mo   -0.00015   -0.00300    2.36553
 27 O     2.47655   -0.00026   -0.42897
 28 O    -2.47622   -0.00122   -0.42948
 29 O    -0.00063    0.02904    2.36859
 30 O    -0.00021   -0.01083   -3.01698
 31 Mo    0.00135    0.22929    0.08527
 32 Mo    0.00296   -0.02358   -0.35499
 33 O     2.62808   -0.01946   -0.24400
 34 O    -2.62898   -0.01877   -0.24704
 35 O    -0.00268    0.07376    2.21969
 36 O     0.00114   -0.00004   -0.01652
 37 Mo    0.02769    0.11048    0.10775
 38 Mo   -0.00952   -0.00370   -0.01023
 39 O    -0.01288   -0.01555   -0.00265
 40 O     0.00377   -0.02001   -0.00023
 41 O    -0.01941   -0.18327    0.12323
 42 O     0.00073   -0.00860    0.00278
 43 Mo    0.07007   -0.01978   -0.03584
 44 Mo    0.12068    0.06539    0.71086
 45 O    -0.21644    0.01519   -0.11914
 46 O     0.04072    0.00832    0.09870
 47 O     0.03996   -0.02851    0.03442
 48 O     0.00223    0.00560    0.76653
 49 Mo   -0.00317   -0.01556   -3.08915
 50 Mo    0.00016    0.00129    2.35374
 51 O     2.46643    0.00019   -0.42933
 52 O    -2.46648   -0.00043   -0.42874
 53 O     0.00092    0.02553    2.37201
 54 O    -0.00063    0.00914   -3.01167
 55 Mo    0.00401   -0.02623    0.28147
 56 Mo   -0.00143   -0.06565   -0.19734
 57 O     2.61540    0.02523   -0.25750
 58 O    -2.62126    0.02952   -0.26366
 59 O    -0.00217   -0.03798    2.41548
 60 O     0.01013   -0.01069    0.03782
 61 Mo   -0.04459    0.08759   -0.08467
 62 Mo   -0.01044   -0.02186    0.00875
 63 O    -0.00369    0.00602    0.00611
 64 O     0.01685    0.00596   -0.00016
 65 O     0.00092   -0.03489    0.01901
 66 O    -0.00375   -0.00355   -0.00720
 67 Mo    0.00100    0.10445    0.06182
 68 Mo   -0.04058   -0.05386    0.21133
 69 O    -0.06530   -0.14059    0.12735
 70 O     0.00895   -0.02380   -0.13820
 71 O     0.00057   -0.00673   -0.06722
 72 N    -0.00225    0.03737   -0.01136
 73 N    -0.01714   -0.05811    0.02819
 74 O    -0.01453    0.31514   -0.53619
 75 H     0.02433    0.18864   -0.40947

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      3.563082    1.287822   24.723434    ( 0.0000,  0.0000,  0.0000)
  73 N      3.662884    1.189294   25.828688    ( 0.0000,  0.0000,  0.0000)
  74 O      3.500882    4.112081   24.590059    ( 0.0000,  0.0000,  0.0000)
  75 H      2.872479    3.773482   25.263865    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:47:54  -3.23   +inf  -640.954660    3      1      
iter:   2  20:50:22  -3.63  -3.08  -640.994260    4      1      
iter:   3  20:52:50  -3.93  -2.69  -640.983151    3      1      
iter:   4  20:55:19  -4.38  -2.86  -640.940332    3      1      
iter:   5  20:57:47  -4.64  -3.79  -640.937818    3      1      
iter:   6  21:00:15  -4.63  -3.75  -640.937974    3      1      
iter:   7  21:02:43  -4.90  -3.98  -640.937338    2      1      
iter:   8  21:05:11  -5.06  -3.81  -640.938345    2      1      
iter:   9  21:07:38  -5.51  -4.34  -640.938571    2      1      
iter:  10  21:10:07  -6.10  -4.35  -640.938061    2      1      
iter:  11  21:12:35  -5.88  -4.23  -640.938511    2      1      
iter:  12  21:15:03  -6.09  -4.53  -640.938145    2      1      
iter:  13  21:17:30  -6.64  -4.55  -640.938502    2      1      
iter:  14  21:19:58  -6.61  -4.56  -640.938443    2      1      
iter:  15  21:22:26  -7.16  -4.86  -640.938400    2      1      
iter:  16  21:24:54  -7.20  -5.00  -640.938462    2      1      
iter:  17  21:27:23  -7.10  -4.84  -640.938288    2      1      
iter:  18  21:29:52  -7.74  -5.08  -640.938376    2      1      

Converged after 18 iterations.

Dipole moment: (-56.371475, -48.106475, -0.058498) |e|*Ang

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

Kinetic:       +215.809352
Potential:     -427.041895
External:        +0.000000
XC:            -442.077390
Entropy (-ST):   -1.294150
Local:          +13.018632
--------------------------
Free energy:   -641.585452
Extrapolated:  -640.938376

Fermi level: -4.91674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.82655    0.06415
  0   319     -4.80878    0.05635
  0   320     -4.78727    0.04779
  0   321     -4.69856    0.02253

  1   318     -5.03788    0.34247
  1   319     -5.01696    0.32511
  1   320     -4.97384    0.28401
  1   321     -4.95954    0.26907



Forces in eV/Ang:
  0 O    -0.00269    0.00121    0.76645
  1 Mo    0.00089   -0.01105   -3.08007
  2 Mo    0.00025    0.00228    2.36619
  3 O     2.47292    0.00103   -0.42627
  4 O    -2.47343    0.00047   -0.42631
  5 O     0.00032    0.00910    2.38538
  6 O    -0.00076    0.00645   -3.04198
  7 Mo    0.00091   -0.17688    0.00843
  8 Mo   -0.00798    0.03883   -0.44661
  9 O     2.60190    0.03129   -0.19605
 10 O    -2.60058    0.03198   -0.19748
 11 O     0.00012    0.00128    2.29826
 12 O    -0.00316   -0.01060   -0.00934
 13 Mo    0.00769   -0.02677   -0.00660
 14 Mo   -0.01238    0.01510    0.00037
 15 O     0.01369   -0.00081   -0.01530
 16 O    -0.00194    0.00178   -0.00623
 17 O    -0.02118   -0.03428   -0.06028
 18 O     0.00624   -0.01292   -0.00181
 19 Mo   -0.01117   -0.04413   -0.00447
 20 Mo    0.08692   -0.27493   -0.05975
 21 O     0.04891   -0.02559   -0.07537
 22 O    -0.01529    0.01026   -0.03014
 23 O     0.02260    0.03426    0.03020
 24 O     0.00049    0.00202    0.76610
 25 Mo    0.00232   -0.01338   -3.09312
 26 Mo   -0.00014   -0.00298    2.36555
 27 O     2.47688   -0.00026   -0.42900
 28 O    -2.47655   -0.00121   -0.42951
 29 O    -0.00062    0.02903    2.36861
 30 O    -0.00021   -0.01082   -3.01655
 31 Mo    0.00136    0.22922    0.08587
 32 Mo    0.00292   -0.02363   -0.35424
 33 O     2.62801   -0.01947   -0.24387
 34 O    -2.62894   -0.01875   -0.24692
 35 O    -0.00268    0.07378    2.21983
 36 O     0.00118    0.00026   -0.01710
 37 Mo    0.02718    0.10857    0.11134
 38 Mo   -0.00963   -0.00357   -0.01014
 39 O    -0.01272   -0.01532   -0.00296
 40 O     0.00372   -0.01984   -0.00052
 41 O    -0.01965   -0.18117    0.12080
 42 O     0.00085   -0.00814    0.00242
 43 Mo    0.06822   -0.02134   -0.03357
 44 Mo    0.12418    0.06567    0.68437
 45 O    -0.21651    0.01507   -0.12653
 46 O     0.04242    0.01160    0.09265
 47 O     0.04031   -0.02838    0.03452
 48 O     0.00219    0.00563    0.76641
 49 Mo   -0.00312   -0.01557   -3.08910
 50 Mo    0.00015    0.00129    2.35375
 51 O     2.46677    0.00017   -0.42936
 52 O    -2.46683   -0.00042   -0.42876
 53 O     0.00091    0.02557    2.37200
 54 O    -0.00063    0.00919   -3.01125
 55 Mo    0.00403   -0.02626    0.28202
 56 Mo   -0.00144   -0.06570   -0.19662
 57 O     2.61538    0.02528   -0.25740
 58 O    -2.62122    0.02952   -0.26353
 59 O    -0.00219   -0.03799    2.41539
 60 O     0.01007   -0.01123    0.03742
 61 Mo   -0.04437    0.08767   -0.08528
 62 Mo   -0.01043   -0.02203    0.00945
 63 O    -0.00362    0.00601    0.00606
 64 O     0.01682    0.00597   -0.00018
 65 O     0.00078   -0.03622    0.01934
 66 O    -0.00348   -0.00467   -0.00814
 67 Mo   -0.00226    0.10548    0.06144
 68 Mo   -0.03773   -0.04719    0.21240
 69 O    -0.06440   -0.13885    0.12429
 70 O     0.01146   -0.02747   -0.13399
 71 O     0.00094   -0.00764   -0.06785
 72 N     0.02900   -0.02052    0.41100
 73 N    -0.04947    0.06845   -0.39227
 74 O    -0.16037    0.25462   -0.35488
 75 H     0.16346    0.26107   -0.55837

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      3.561084    1.288032   24.722872    ( 0.0000,  0.0000,  0.0000)
  73 N      3.659912    1.185003   25.825266    ( 0.0000,  0.0000,  0.0000)
  74 O      3.501226    4.109149   24.590621    ( 0.0000,  0.0000,  0.0000)
  75 H      2.874172    3.775496   25.263668    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:57  -3.74   +inf  -640.961575    3      1      
iter:   2  21:38:25  -3.15  -2.85  -641.791395    3      1      
iter:   3  21:40:53  -3.56  -2.16  -640.938951    3      1      
iter:   4  21:43:22  -4.23  -3.38  -640.940410    3      1      
iter:   5  21:45:51  -4.74  -3.69  -640.939851    3      1      
iter:   6  21:48:18  -4.82  -3.93  -640.939188    3      1      
iter:   7  21:50:46  -4.98  -4.05  -640.939720    3      1      
iter:   8  21:53:15  -5.30  -3.98  -640.938645    2      1      
iter:   9  21:55:43  -5.68  -4.42  -640.939183    2      1      
iter:  10  21:58:11  -5.88  -4.23  -640.938707    2      1      
iter:  11  22:00:39  -6.37  -4.49  -640.938635    2      1      
iter:  12  22:03:06  -6.48  -4.54  -640.938569    2      1      
iter:  13  22:05:34  -6.59  -4.64  -640.938584    2      1      
iter:  14  22:08:01  -6.65  -4.75  -640.938762    2      1      
iter:  15  22:10:30  -6.85  -4.88  -640.938405    2      1      
iter:  16  22:12:59  -7.16  -4.58  -640.938746    2      1      
iter:  17  22:15:27  -7.66  -4.98  -640.938632    2      1      

Converged after 17 iterations.

Dipole moment: (-56.371615, -48.112399, -0.056100) |e|*Ang

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

Kinetic:       +216.329710
Potential:     -427.448117
External:        +0.000000
XC:            -442.196471
Entropy (-ST):   -1.294248
Local:          +13.023370
--------------------------
Free energy:   -641.585756
Extrapolated:  -640.938632

Fermi level: -4.91427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.82395    0.06409
  0   319     -4.80647    0.05642
  0   320     -4.78499    0.04786
  0   321     -4.69612    0.02254

  1   318     -5.03538    0.34244
  1   319     -5.01449    0.32511
  1   320     -4.97112    0.28374
  1   321     -4.95723    0.26923



Forces in eV/Ang:
  0 O    -0.00266    0.00121    0.76603
  1 Mo    0.00090   -0.01106   -3.07970
  2 Mo    0.00024    0.00228    2.36675
  3 O     2.47325    0.00102   -0.42611
  4 O    -2.47375    0.00047   -0.42614
  5 O     0.00032    0.00909    2.38564
  6 O    -0.00075    0.00643   -3.04148
  7 Mo    0.00093   -0.17689    0.00814
  8 Mo   -0.00794    0.03887   -0.44673
  9 O     2.60177    0.03133   -0.19599
 10 O    -2.60047    0.03201   -0.19742
 11 O     0.00013    0.00128    2.29807
 12 O    -0.00307   -0.01055   -0.00931
 13 Mo    0.00765   -0.02635   -0.00720
 14 Mo   -0.01241    0.01522   -0.00007
 15 O     0.01344   -0.00081   -0.01569
 16 O    -0.00170    0.00181   -0.00661
 17 O    -0.02048   -0.03555   -0.06160
 18 O     0.00628   -0.01296   -0.00238
 19 Mo   -0.01086   -0.04415   -0.00460
 20 Mo    0.08470   -0.26981   -0.07220
 21 O     0.04716   -0.02401   -0.07040
 22 O    -0.01476    0.01074   -0.02681
 23 O     0.02249    0.03445    0.03304
 24 O     0.00049    0.00201    0.76564
 25 Mo    0.00228   -0.01336   -3.09275
 26 Mo   -0.00013   -0.00297    2.36612
 27 O     2.47720   -0.00026   -0.42885
 28 O    -2.47688   -0.00120   -0.42935
 29 O    -0.00062    0.02901    2.36890
 30 O    -0.00021   -0.01085   -3.01606
 31 Mo    0.00136    0.22924    0.08561
 32 Mo    0.00292   -0.02368   -0.35437
 33 O     2.62790   -0.01949   -0.24379
 34 O    -2.62887   -0.01882   -0.24686
 35 O    -0.00268    0.07376    2.21965
 36 O     0.00123    0.00041   -0.01711
 37 Mo    0.02649    0.10800    0.11176
 38 Mo   -0.00964   -0.00365   -0.01066
 39 O    -0.01289   -0.01541   -0.00337
 40 O     0.00403   -0.01989   -0.00088
 41 O    -0.01919   -0.18159    0.12480
 42 O     0.00092   -0.00833    0.00260
 43 Mo    0.06768   -0.02142   -0.03265
 44 Mo    0.12373    0.06579    0.68985
 45 O    -0.21799    0.01337   -0.12316
 46 O     0.04456    0.01112    0.09369
 47 O     0.04073   -0.02878    0.03621
 48 O     0.00215    0.00564    0.76595
 49 Mo   -0.00308   -0.01557   -3.08872
 50 Mo    0.00015    0.00128    2.35432
 51 O     2.46710    0.00016   -0.42920
 52 O    -2.46714   -0.00042   -0.42861
 53 O     0.00089    0.02560    2.37226
 54 O    -0.00063    0.00924   -3.01075
 55 Mo    0.00404   -0.02626    0.28176
 56 Mo   -0.00143   -0.06571   -0.19667
 57 O     2.61533    0.02531   -0.25735
 58 O    -2.62115    0.02948   -0.26347
 59 O    -0.00221   -0.03794    2.41521
 60 O     0.00997   -0.01157    0.03744
 61 Mo   -0.04413    0.08825   -0.08579
 62 Mo   -0.01043   -0.02200    0.00903
 63 O    -0.00389    0.00605    0.00562
 64 O     0.01707    0.00600   -0.00055
 65 O     0.00078   -0.03635    0.01862
 66 O    -0.00341   -0.00467   -0.00814
 67 Mo   -0.00279    0.10516    0.06079
 68 Mo   -0.03686   -0.04741    0.21095
 69 O    -0.06514   -0.13946    0.12611
 70 O     0.01302   -0.03033   -0.12867
 71 O     0.00096   -0.00702   -0.06519
 72 N    -0.00237    0.00439    0.09315
 73 N    -0.03185    0.00421   -0.07189
 74 O    -0.06615    0.30918   -0.45929
 75 H     0.07346    0.21427   -0.46419

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      3.554803    1.288741   24.718764    ( 0.0000,  0.0000,  0.0000)
  73 N      3.650970    1.171572   25.817215    ( 0.0000,  0.0000,  0.0000)
  74 O      3.503929    4.101342   24.590762    ( 0.0000,  0.0000,  0.0000)
  75 H      2.877620    3.780629   25.264912    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:21:30  -2.95   +inf  -640.973669    4      1      
iter:   2  22:23:59  -3.02  -2.80  -641.782556    4      1      
iter:   3  22:26:27  -3.39  -2.16  -640.946765    3      1      
iter:   4  22:28:56  -3.91  -2.95  -640.939860    3      1      
iter:   5  22:31:23  -4.44  -3.55  -640.939253    3      1      
iter:   6  22:33:51  -4.42  -3.83  -640.937706    3      1      
iter:   7  22:36:19  -4.63  -3.85  -640.938872    3      1      
iter:   8  22:38:46  -4.96  -3.78  -640.937586    2      1      
iter:   9  22:41:14  -5.17  -4.16  -640.937332    2      1      
iter:  10  22:43:42  -5.56  -4.27  -640.936866    2      1      
iter:  11  22:46:10  -5.86  -4.37  -640.937400    2      1      
iter:  12  22:48:38  -6.00  -4.35  -640.936725    2      1      
iter:  13  22:51:06  -6.41  -4.30  -640.937171    2      1      
iter:  14  22:53:34  -6.75  -4.59  -640.937395    2      1      
iter:  15  22:56:00  -6.73  -4.50  -640.937088    2      1      
iter:  16  22:58:29  -6.95  -4.93  -640.937137    2      1      
iter:  17  23:00:57  -7.29  -5.04  -640.937009    2      1      
iter:  18  23:03:24  -7.68  -4.96  -640.937159    2      1      

Converged after 18 iterations.

Dipole moment: (-56.372534, -48.125670, -0.054057) |e|*Ang

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

Kinetic:       +217.043095
Potential:     -428.005692
External:        +0.000000
XC:            -442.351146
Entropy (-ST):   -1.294302
Local:          +13.023735
--------------------------
Free energy:   -641.584310
Extrapolated:  -640.937159

Fermi level: -4.91247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.82217    0.06410
  0   319     -4.80489    0.05651
  0   320     -4.78293    0.04777
  0   321     -4.69432    0.02254

  1   318     -5.03380    0.34261
  1   319     -5.01253    0.32497
  1   320     -4.96890    0.28331
  1   321     -4.95592    0.26975



Forces in eV/Ang:
  0 O    -0.00257    0.00123    0.76638
  1 Mo    0.00091   -0.01118   -3.07912
  2 Mo    0.00023    0.00227    2.36679
  3 O     2.47287    0.00100   -0.42592
  4 O    -2.47336    0.00048   -0.42595
  5 O     0.00031    0.00911    2.38527
  6 O    -0.00074    0.00641   -3.04169
  7 Mo    0.00096   -0.17687    0.00798
  8 Mo   -0.00777    0.03897   -0.44709
  9 O     2.60137    0.03137   -0.19608
 10 O    -2.60012    0.03199   -0.19753
 11 O     0.00016    0.00127    2.29777
 12 O    -0.00287   -0.01049   -0.00942
 13 Mo    0.00742   -0.02496   -0.00733
 14 Mo   -0.01248    0.01567   -0.00043
 15 O     0.01352   -0.00089   -0.01580
 16 O    -0.00177    0.00182   -0.00670
 17 O    -0.01847   -0.03987   -0.07227
 18 O     0.00647   -0.01276   -0.00216
 19 Mo   -0.01007   -0.04387   -0.00581
 20 Mo    0.07812   -0.25999   -0.09194
 21 O     0.04666   -0.02335   -0.06852
 22 O    -0.01723    0.00938   -0.02838
 23 O     0.02320    0.03527    0.03368
 24 O     0.00048    0.00199    0.76592
 25 Mo    0.00219   -0.01326   -3.09221
 26 Mo   -0.00012   -0.00298    2.36612
 27 O     2.47679   -0.00025   -0.42867
 28 O    -2.47648   -0.00117   -0.42916
 29 O    -0.00061    0.02897    2.36863
 30 O    -0.00022   -0.01083   -3.01636
 31 Mo    0.00138    0.22916    0.08550
 32 Mo    0.00290   -0.02368   -0.35464
 33 O     2.62763   -0.01948   -0.24390
 34 O    -2.62868   -0.01891   -0.24700
 35 O    -0.00267    0.07381    2.21940
 36 O     0.00132    0.00080   -0.01741
 37 Mo    0.02480    0.10627    0.11423
 38 Mo   -0.00973   -0.00360   -0.01173
 39 O    -0.01267   -0.01548   -0.00352
 40 O     0.00413   -0.01992   -0.00094
 41 O    -0.01875   -0.18170    0.13168
 42 O     0.00090   -0.00865    0.00281
 43 Mo    0.06579   -0.02192   -0.03138
 44 Mo    0.12247    0.06524    0.68117
 45 O    -0.22022    0.01070   -0.12527
 46 O     0.04917    0.01182    0.08835
 47 O     0.04167   -0.02927    0.03658
 48 O     0.00205    0.00564    0.76623
 49 Mo   -0.00298   -0.01557   -3.08811
 50 Mo    0.00014    0.00130    2.35433
 51 O     2.46673    0.00012   -0.42902
 52 O    -2.46675   -0.00042   -0.42844
 53 O     0.00084    0.02563    2.37198
 54 O    -0.00063    0.00926   -3.01101
 55 Mo    0.00405   -0.02626    0.28176
 56 Mo   -0.00142   -0.06584   -0.19687
 57 O     2.61513    0.02539   -0.25752
 58 O    -2.62089    0.02942   -0.26359
 59 O    -0.00225   -0.03796    2.41487
 60 O     0.00973   -0.01260    0.03741
 61 Mo   -0.04354    0.08935   -0.08735
 62 Mo   -0.01041   -0.02237    0.00844
 63 O    -0.00406    0.00611    0.00558
 64 O     0.01726    0.00601   -0.00045
 65 O     0.00066   -0.03703    0.01866
 66 O    -0.00312   -0.00524   -0.00835
 67 Mo   -0.00510    0.10460    0.05841
 68 Mo   -0.03386   -0.04251    0.20907
 69 O    -0.06574   -0.14063    0.12505
 70 O     0.01708   -0.03782   -0.11885
 71 O     0.00131   -0.00575   -0.06281
 72 N    -0.04346    0.01077   -0.22342
 73 N    -0.00074   -0.06386    0.30459
 74 O     0.05533    0.36773   -0.57974
 75 H    -0.04928    0.15016   -0.33579

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      3.552927    1.288409   24.717797    ( 0.0000,  0.0000,  0.0000)
  73 N      3.648575    1.168553   25.815501    ( 0.0000,  0.0000,  0.0000)
  74 O      3.505610    4.099917   24.590374    ( 0.0000,  0.0000,  0.0000)
  75 H      2.877538    3.781533   25.266306    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:09:28  -4.14   +inf  -640.940330    3      1      
iter:   2  23:11:54  -3.56  -3.05  -641.308609    3      1      
iter:   3  23:14:22  -3.85  -2.35  -640.936852    3      1      
iter:   4  23:16:50  -4.53  -3.79  -640.936765    3      1      
iter:   5  23:19:17  -5.03  -4.23  -640.936666    2      1      
iter:   6  23:21:45  -5.28  -4.43  -640.936437    2      1      
iter:   7  23:24:13  -5.52  -4.59  -640.936484    2      1      
iter:   8  23:26:39  -5.77  -4.71  -640.935968    2      1      
iter:   9  23:29:08  -6.41  -4.28  -640.936588    2      1      
iter:  10  23:31:36  -6.58  -4.70  -640.936498    2      1      
iter:  11  23:34:03  -6.69  -4.82  -640.936547    2      1      
iter:  12  23:36:30  -6.93  -4.84  -640.936475    2      1      
iter:  13  23:38:58  -7.29  -5.12  -640.936473    2      1      
iter:  14  23:41:26  -7.39  -5.20  -640.936324    2      1      
iter:  15  23:43:52  -7.73  -4.87  -640.936542    2      1      

Converged after 15 iterations.

Dipole moment: (-56.373170, -48.129033, -0.052837) |e|*Ang

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

Kinetic:       +217.107274
Potential:     -428.062724
External:        +0.000000
XC:            -442.355093
Entropy (-ST):   -1.294293
Local:          +13.021148
--------------------------
Free energy:   -641.583688
Extrapolated:  -640.936542

Fermi level: -4.91155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.82137    0.06415
  0   319     -4.80403    0.05653
  0   320     -4.78190    0.04772
  0   321     -4.69338    0.02253

  1   318     -5.03304    0.34273
  1   319     -5.01167    0.32502
  1   320     -4.96794    0.28327
  1   321     -4.95511    0.26987



Forces in eV/Ang:
  0 O    -0.00255    0.00122    0.76627
  1 Mo    0.00090   -0.01121   -3.08012
  2 Mo    0.00023    0.00227    2.36586
  3 O     2.47251    0.00101   -0.42633
  4 O    -2.47299    0.00048   -0.42636
  5 O     0.00031    0.00911    2.38487
  6 O    -0.00074    0.00639   -3.04227
  7 Mo    0.00097   -0.17691    0.00789
  8 Mo   -0.00772    0.03903   -0.44741
  9 O     2.60158    0.03136   -0.19629
 10 O    -2.60035    0.03197   -0.19775
 11 O     0.00017    0.00129    2.29816
 12 O    -0.00282   -0.01056   -0.00920
 13 Mo    0.00724   -0.02464   -0.00644
 14 Mo   -0.01248    0.01565    0.00035
 15 O     0.01360   -0.00091   -0.01561
 16 O    -0.00185    0.00183   -0.00651
 17 O    -0.01785   -0.04038   -0.07353
 18 O     0.00654   -0.01280   -0.00144
 19 Mo   -0.01027   -0.04357   -0.00732
 20 Mo    0.07671   -0.25923   -0.09738
 21 O     0.04681   -0.02323   -0.06893
 22 O    -0.01818    0.00852   -0.03066
 23 O     0.02243    0.03555    0.03223
 24 O     0.00047    0.00198    0.76580
 25 Mo    0.00218   -0.01323   -3.09320
 26 Mo   -0.00012   -0.00298    2.36522
 27 O     2.47642   -0.00025   -0.42909
 28 O    -2.47611   -0.00117   -0.42957
 29 O    -0.00061    0.02897    2.36829
 30 O    -0.00023   -0.01081   -3.01689
 31 Mo    0.00140    0.22922    0.08540
 32 Mo    0.00288   -0.02368   -0.35490
 33 O     2.62784   -0.01946   -0.24414
 34 O    -2.62892   -0.01888   -0.24723
 35 O    -0.00267    0.07381    2.21991
 36 O     0.00132    0.00090   -0.01734
 37 Mo    0.02454    0.10589    0.11561
 38 Mo   -0.00977   -0.00362   -0.01130
 39 O    -0.01254   -0.01551   -0.00330
 40 O     0.00405   -0.01998   -0.00069
 41 O    -0.01892   -0.18142    0.13159
 42 O     0.00094   -0.00858    0.00319
 43 Mo    0.06485   -0.02263   -0.03195
 44 Mo    0.12338    0.06391    0.67293
 45 O    -0.22072    0.00930   -0.12697
 46 O     0.05013    0.01272    0.08677
 47 O     0.04197   -0.02927    0.03625
 48 O     0.00203    0.00567    0.76612
 49 Mo   -0.00296   -0.01558   -3.08908
 50 Mo    0.00014    0.00130    2.35343
 51 O     2.46636    0.00012   -0.42943
 52 O    -2.46639   -0.00042   -0.42885
 53 O     0.00083    0.02563    2.37163
 54 O    -0.00063    0.00925   -3.01158
 55 Mo    0.00406   -0.02630    0.28168
 56 Mo   -0.00143   -0.06587   -0.19718
 57 O     2.61534    0.02539   -0.25775
 58 O    -2.62109    0.02939   -0.26381
 59 O    -0.00226   -0.03796    2.41531
 60 O     0.00969   -0.01270    0.03760
 61 Mo   -0.04334    0.08956   -0.08669
 62 Mo   -0.01038   -0.02231    0.00915
 63 O    -0.00401    0.00610    0.00586
 64 O     0.01722    0.00602   -0.00017
 65 O     0.00058   -0.03730    0.01926
 66 O    -0.00302   -0.00537   -0.00817
 67 Mo   -0.00629    0.10459    0.05702
 68 Mo   -0.03281   -0.04144    0.20697
 69 O    -0.06566   -0.14012    0.12394
 70 O     0.01849   -0.03979   -0.11653
 71 O     0.00112   -0.00589   -0.06362
 72 N    -0.04621    0.01094   -0.26930
 73 N     0.01420   -0.08477    0.37406
 74 O     0.00608    0.34644   -0.51719
 75 H    -0.00132    0.17442   -0.38944

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      3.544157    1.286642   24.710584    ( 0.0000,  0.0000,  0.0000)
  73 N      3.638532    1.154680   25.812006    ( 0.0000,  0.0000,  0.0000)
  74 O      3.512873    4.093751   24.589597    ( 0.0000,  0.0000,  0.0000)
  75 H      2.877241    3.785673   25.272255    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:51:25  -2.88   +inf  -640.973911    4      1      
iter:   2  23:53:52  -3.24  -2.89  -641.209174    4      1      
iter:   3  23:56:20  -3.54  -2.36  -640.998721    3      1      
iter:   4  23:58:48  -4.00  -2.75  -640.936931    3      1      
iter:   5  00:01:15  -4.34  -3.58  -640.932476    3      1      
iter:   6  00:03:42  -4.33  -3.63  -640.932153    3      1      
iter:   7  00:06:09  -4.63  -3.86  -640.931164    3      1      
iter:   8  00:08:37  -4.77  -3.66  -640.932660    2      1      
iter:   9  00:11:04  -5.34  -4.18  -640.932508    2      1      
iter:  10  00:13:32  -5.31  -4.28  -640.933140    2      1      
iter:  11  00:15:59  -5.57  -4.03  -640.931696    3      1      
iter:  12  00:18:27  -5.83  -4.03  -640.932881    3      1      
iter:  13  00:20:53  -6.32  -4.24  -640.932353    2      1      
iter:  14  00:23:20  -6.60  -4.60  -640.932544    2      1      
iter:  15  00:25:48  -6.58  -4.61  -640.932548    2      1      
iter:  16  00:28:15  -6.71  -4.64  -640.932245    2      1      
iter:  17  00:30:44  -7.41  -4.80  -640.932368    2      1      

Converged after 17 iterations.

Dipole moment: (-56.376147, -48.139352, -0.056897) |e|*Ang

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

Kinetic:       +216.176467
Potential:     -427.333040
External:        +0.000000
XC:            -442.146239
Entropy (-ST):   -1.294999
Local:          +13.017944
--------------------------
Free energy:   -641.579868
Extrapolated:  -640.932368

Fermi level: -4.91495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.82450    0.06403
  0   319     -4.80771    0.05665
  0   320     -4.78550    0.04780
  0   321     -4.69677    0.02253

  1   318     -5.03656    0.34283
  1   319     -5.01511    0.32505
  1   320     -4.97101    0.28293
  1   321     -4.95889    0.27027



Forces in eV/Ang:
  0 O    -0.00244    0.00124    0.76671
  1 Mo    0.00088   -0.01139   -3.07864
  2 Mo    0.00021    0.00225    2.36750
  3 O     2.47316    0.00100   -0.42592
  4 O    -2.47362    0.00050   -0.42595
  5 O     0.00028    0.00909    2.38479
  6 O    -0.00074    0.00634   -3.04160
  7 Mo    0.00100   -0.17681    0.00851
  8 Mo   -0.00738    0.03917   -0.44659
  9 O     2.60118    0.03134   -0.19601
 10 O    -2.60007    0.03186   -0.19753
 11 O     0.00019    0.00129    2.29774
 12 O    -0.00265   -0.01076   -0.00929
 13 Mo    0.00654   -0.02223   -0.00448
 14 Mo   -0.01253    0.01590    0.00097
 15 O     0.01360   -0.00116   -0.01589
 16 O    -0.00181    0.00173   -0.00678
 17 O    -0.01444   -0.04328   -0.09496
 18 O     0.00693   -0.01276   -0.00059
 19 Mo   -0.00990   -0.04441   -0.00763
 20 Mo    0.06902   -0.26355   -0.08023
 21 O     0.05060   -0.02803   -0.07495
 22 O    -0.02523    0.00165   -0.04093
 23 O     0.02339    0.03656    0.02527
 24 O     0.00045    0.00192    0.76619
 25 Mo    0.00210   -0.01309   -3.09175
 26 Mo   -0.00010   -0.00295    2.36678
 27 O     2.47703   -0.00025   -0.42871
 28 O    -2.47672   -0.00115   -0.42918
 29 O    -0.00060    0.02893    2.36841
 30 O    -0.00025   -0.01078   -3.01608
 31 Mo    0.00144    0.22915    0.08608
 32 Mo    0.00275   -0.02372   -0.35407
 33 O     2.62755   -0.01950   -0.24396
 34 O    -2.62875   -0.01887   -0.24706
 35 O    -0.00266    0.07385    2.21962
 36 O     0.00137    0.00140   -0.01771
 37 Mo    0.02333    0.10378    0.11979
 38 Mo   -0.01000   -0.00352   -0.01066
 39 O    -0.01234   -0.01533   -0.00347
 40 O     0.00409   -0.02001   -0.00084
 41 O    -0.01965   -0.17945    0.13064
 42 O     0.00097   -0.00813    0.00269
 43 Mo    0.06162   -0.02360   -0.03055
 44 Mo    0.12853    0.06450    0.67088
 45 O    -0.22101    0.00846   -0.13725
 46 O     0.05263    0.01930    0.07798
 47 O     0.04287   -0.02759    0.03315
 48 O     0.00194    0.00572    0.76651
 49 Mo   -0.00283   -0.01556   -3.08753
 50 Mo    0.00013    0.00128    2.35499
 51 O     2.46700    0.00008   -0.42903
 52 O    -2.46702   -0.00041   -0.42844
 53 O     0.00078    0.02568    2.37183
 54 O    -0.00064    0.00928   -3.01080
 55 Mo    0.00411   -0.02635    0.28220
 56 Mo   -0.00142   -0.06593   -0.19664
 57 O     2.61520    0.02552   -0.25759
 58 O    -2.62085    0.02937   -0.26355
 59 O    -0.00230   -0.03799    2.41477
 60 O     0.00949   -0.01345    0.03747
 61 Mo   -0.04238    0.08953   -0.08715
 62 Mo   -0.01035   -0.02251    0.01069
 63 O    -0.00379    0.00627    0.00597
 64 O     0.01708    0.00622   -0.00005
 65 O     0.00028   -0.03920    0.01923
 66 O    -0.00259   -0.00664   -0.00946
 67 Mo   -0.01151    0.10495    0.05694
 68 Mo   -0.02810   -0.03237    0.20733
 69 O    -0.06471   -0.13884    0.11873
 70 O     0.02322   -0.04774   -0.10803
 71 O     0.00171   -0.00753   -0.06710
 72 N     0.07106   -0.09204    0.34365
 73 N    -0.03393   -0.00788   -0.21730
 74 O    -0.19462    0.27923   -0.30468
 75 H     0.18486    0.26004   -0.59289

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      3.542982    1.284688   24.711009    ( 0.0000,  0.0000,  0.0000)
  73 N      3.636691    1.152705   25.810986    ( 0.0000,  0.0000,  0.0000)
  74 O      3.512913    4.092660   24.592095    ( 0.0000,  0.0000,  0.0000)
  75 H      2.878174    3.787064   25.272119    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:39:01  -4.10   +inf  -640.939742    3      1      
iter:   2  00:41:28  -3.54  -3.04  -641.285768    3      1      
iter:   3  00:43:52  -3.89  -2.36  -640.932264    3      1      
iter:   4  00:46:23  -4.44  -3.31  -640.932308    3      1      
iter:   5  00:48:51  -5.10  -3.91  -640.932717    3      1      
iter:   6  00:51:19  -5.16  -4.17  -640.932372    3      1      
iter:   7  00:53:46  -5.36  -4.25  -640.932818    2      1      
iter:   8  00:56:13  -5.60  -4.12  -640.932128    2      1      
iter:   9  00:58:41  -5.91  -4.69  -640.932203    2      1      
iter:  10  01:01:08  -6.18  -4.64  -640.931939    2      1      
iter:  11  01:03:37  -6.77  -4.62  -640.932087    2      1      
iter:  12  01:06:05  -6.79  -4.70  -640.932020    2      1      
iter:  13  01:08:33  -6.93  -4.90  -640.931984    2      1      
iter:  14  01:11:00  -7.31  -4.88  -640.932245    2      1      
iter:  15  01:13:29  -7.51  -4.77  -640.932098    2      1      

Converged after 15 iterations.

Dipole moment: (-56.376183, -48.144686, -0.058310) |e|*Ang

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

Kinetic:       +216.429107
Potential:     -427.530764
External:        +0.000000
XC:            -442.210570
Entropy (-ST):   -1.294882
Local:          +13.027569
--------------------------
Free energy:   -641.579539
Extrapolated:  -640.932098

Fermi level: -4.91647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.82599    0.06402
  0   319     -4.80932    0.05669
  0   320     -4.78706    0.04781
  0   321     -4.69825    0.02253

  1   318     -5.03813    0.34287
  1   319     -5.01664    0.32506
  1   320     -4.97244    0.28284
  1   321     -4.96056    0.27043



Forces in eV/Ang:
  0 O    -0.00243    0.00124    0.76628
  1 Mo    0.00088   -0.01137   -3.07941
  2 Mo    0.00021    0.00225    2.36665
  3 O     2.47311    0.00100   -0.42606
  4 O    -2.47357    0.00050   -0.42609
  5 O     0.00029    0.00909    2.38508
  6 O    -0.00074    0.00632   -3.04163
  7 Mo    0.00101   -0.17688    0.00815
  8 Mo   -0.00736    0.03915   -0.44686
  9 O     2.60117    0.03135   -0.19565
 10 O    -2.60009    0.03186   -0.19719
 11 O     0.00020    0.00128    2.29791
 12 O    -0.00258   -0.01071   -0.00897
 13 Mo    0.00657   -0.02231   -0.00455
 14 Mo   -0.01256    0.01602    0.00078
 15 O     0.01354   -0.00110   -0.01595
 16 O    -0.00175    0.00181   -0.00682
 17 O    -0.01398   -0.04251   -0.09321
 18 O     0.00686   -0.01290   -0.00127
 19 Mo   -0.00987   -0.04417   -0.00542
 20 Mo    0.06801   -0.26401   -0.08257
 21 O     0.04944   -0.02636   -0.07120
 22 O    -0.02448    0.00242   -0.03818
 23 O     0.02301    0.03630    0.02655
 24 O     0.00045    0.00193    0.76573
 25 Mo    0.00208   -0.01310   -3.09249
 26 Mo   -0.00009   -0.00294    2.36598
 27 O     2.47698   -0.00025   -0.42884
 28 O    -2.47667   -0.00115   -0.42931
 29 O    -0.00059    0.02891    2.36869
 30 O    -0.00025   -0.01082   -3.01612
 31 Mo    0.00144    0.22925    0.08575
 32 Mo    0.00274   -0.02374   -0.35437
 33 O     2.62753   -0.01946   -0.24362
 34 O    -2.62873   -0.01887   -0.24673
 35 O    -0.00266    0.07381    2.21982
 36 O     0.00140    0.00141   -0.01740
 37 Mo    0.02304    0.10428    0.11930
 38 Mo   -0.00998   -0.00367   -0.01100
 39 O    -0.01241   -0.01549   -0.00348
 40 O     0.00423   -0.02017   -0.00084
 41 O    -0.01949   -0.18039    0.13526
 42 O     0.00113   -0.00832    0.00294
 43 Mo    0.06120   -0.02354   -0.02762
 44 Mo    0.12946    0.06346    0.70163
 45 O    -0.22253    0.00732   -0.13039
 46 O     0.05418    0.01924    0.08218
 47 O     0.04289   -0.02712    0.03323
 48 O     0.00192    0.00572    0.76607
 49 Mo   -0.00281   -0.01555   -3.08830
 50 Mo    0.00012    0.00127    2.35417
 51 O     2.46695    0.00008   -0.42916
 52 O    -2.46697   -0.00040   -0.42858
 53 O     0.00078    0.02569    2.37210
 54 O    -0.00064    0.00932   -3.01084
 55 Mo    0.00410   -0.02637    0.28185
 56 Mo   -0.00141   -0.06592   -0.19695
 57 O     2.61522    0.02551   -0.25726
 58 O    -2.62085    0.02933   -0.26322
 59 O    -0.00230   -0.03795    2.41504
 60 O     0.00943   -0.01341    0.03795
 61 Mo   -0.04214    0.08971   -0.08653
 62 Mo   -0.01036   -0.02246    0.01036
 63 O    -0.00394    0.00632    0.00592
 64 O     0.01718    0.00629   -0.00010
 65 O     0.00030   -0.03916    0.01860
 66 O    -0.00259   -0.00653   -0.00910
 67 Mo   -0.01127    0.10476    0.05976
 68 Mo   -0.02796   -0.03406    0.20791
 69 O    -0.06568   -0.13983    0.12130
 70 O     0.02386   -0.04955   -0.10446
 71 O     0.00160   -0.00759   -0.06575
 72 N     0.05389   -0.05655    0.16214
 73 N    -0.01911   -0.02374   -0.02054
 74 O    -0.10437    0.32707   -0.43713
 75 H     0.08959    0.21313   -0.49628

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      3.542986    1.282682   24.711789    ( 0.0000,  0.0000,  0.0000)
  73 N      3.635696    1.151474   25.810796    ( 0.0000,  0.0000,  0.0000)
  74 O      3.512601    4.092382   24.594225    ( 0.0000,  0.0000,  0.0000)
  75 H      2.878529    3.787759   25.272152    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:23:11  -4.37   +inf  -640.933745    3      1      
iter:   2  01:25:39  -3.83  -3.18  -641.125670    3      1      
iter:   3  01:28:07  -4.13  -2.50  -640.930827    3      1      
iter:   4  01:30:34  -4.66  -3.41  -640.931165    3      1      
iter:   5  01:33:01  -5.33  -4.03  -640.931712    3      1      
iter:   6  01:35:28  -5.42  -4.35  -640.931558    3      1      
iter:   7  01:37:56  -5.68  -4.41  -640.931855    2      1      
iter:   8  01:40:12  -5.87  -4.26  -640.931362    2      1      
iter:   9  01:42:35  -6.22  -4.86  -640.931371    2      1      
iter:  10  01:45:03  -6.52  -4.87  -640.931304    2      1      
iter:  11  01:47:31  -6.83  -5.00  -640.931400    2      1      
iter:  12  01:49:59  -6.97  -4.94  -640.931289    2      1      
iter:  13  01:52:26  -7.45  -4.99  -640.931312    2      1      

Converged after 13 iterations.

Dipole moment: (-56.376065, -48.149985, -0.059441) |e|*Ang

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

Kinetic:       +216.621470
Potential:     -427.679159
External:        +0.000000
XC:            -442.253914
Entropy (-ST):   -1.294887
Local:          +13.027734
--------------------------
Free energy:   -641.578756
Extrapolated:  -640.931312

Fermi level: -4.91737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.82685    0.06400
  0   319     -4.81030    0.05673
  0   320     -4.78804    0.04785
  0   321     -4.69916    0.02253

  1   318     -5.03902    0.34287
  1   319     -5.01757    0.32509
  1   320     -4.97324    0.28273
  1   321     -4.96150    0.27048



Forces in eV/Ang:
  0 O    -0.00243    0.00125    0.76637
  1 Mo    0.00089   -0.01136   -3.07874
  2 Mo    0.00021    0.00225    2.36718
  3 O     2.47345    0.00099   -0.42582
  4 O    -2.47391    0.00050   -0.42584
  5 O     0.00029    0.00909    2.38530
  6 O    -0.00074    0.00631   -3.04136
  7 Mo    0.00102   -0.17686    0.00832
  8 Mo   -0.00739    0.03914   -0.44695
  9 O     2.60116    0.03135   -0.19567
 10 O    -2.60006    0.03186   -0.19721
 11 O     0.00020    0.00127    2.29771
 12 O    -0.00257   -0.01069   -0.00878
 13 Mo    0.00665   -0.02252   -0.00467
 14 Mo   -0.01254    0.01608    0.00098
 15 O     0.01350   -0.00108   -0.01598
 16 O    -0.00172    0.00182   -0.00686
 17 O    -0.01426   -0.04158   -0.08962
 18 O     0.00685   -0.01297   -0.00155
 19 Mo   -0.00983   -0.04380   -0.00600
 20 Mo    0.06843   -0.26538   -0.08991
 21 O     0.04867   -0.02553   -0.07085
 22 O    -0.02365    0.00321   -0.03762
 23 O     0.02293    0.03603    0.02641
 24 O     0.00045    0.00194    0.76582
 25 Mo    0.00207   -0.01313   -3.09183
 26 Mo   -0.00010   -0.00294    2.36649
 27 O     2.47732   -0.00025   -0.42861
 28 O    -2.47701   -0.00114   -0.42907
 29 O    -0.00059    0.02891    2.36884
 30 O    -0.00025   -0.01085   -3.01586
 31 Mo    0.00144    0.22924    0.08596
 32 Mo    0.00275   -0.02373   -0.35444
 33 O     2.62752   -0.01946   -0.24364
 34 O    -2.62872   -0.01890   -0.24676
 35 O    -0.00266    0.07379    2.21967
 36 O     0.00141    0.00135   -0.01710
 37 Mo    0.02299    0.10491    0.11860
 38 Mo   -0.00994   -0.00363   -0.01067
 39 O    -0.01247   -0.01552   -0.00346
 40 O     0.00430   -0.02018   -0.00083
 41 O    -0.01954   -0.18133    0.13801
 42 O     0.00113   -0.00851    0.00269
 43 Mo    0.06103   -0.02327   -0.02745
 44 Mo    0.12915    0.06316    0.72102
 45 O    -0.22337    0.00744   -0.12786
 46 O     0.05514    0.01870    0.08347
 47 O     0.04257   -0.02685    0.03242
 48 O     0.00192    0.00570    0.76615
 49 Mo   -0.00281   -0.01554   -3.08766
 50 Mo    0.00012    0.00127    2.35469
 51 O     2.46730    0.00008   -0.42892
 52 O    -2.46731   -0.00040   -0.42834
 53 O     0.00078    0.02568    2.37230
 54 O    -0.00064    0.00934   -3.01059
 55 Mo    0.00409   -0.02636    0.28208
 56 Mo   -0.00142   -0.06590   -0.19711
 57 O     2.61521    0.02552   -0.25728
 58 O    -2.62084    0.02934   -0.26324
 59 O    -0.00231   -0.03792    2.41489
 60 O     0.00937   -0.01331    0.03823
 61 Mo   -0.04208    0.08982   -0.08619
 62 Mo   -0.01034   -0.02257    0.01062
 63 O    -0.00424    0.00634    0.00579
 64 O     0.01744    0.00632   -0.00022
 65 O     0.00030   -0.03894    0.01872
 66 O    -0.00260   -0.00629   -0.00940
 67 Mo   -0.01091    0.10383    0.06076
 68 Mo   -0.02825   -0.03546    0.20685
 69 O    -0.06672   -0.14098    0.12239
 70 O     0.02447   -0.05011   -0.10372
 71 O     0.00149   -0.00736   -0.06605
 72 N     0.03707   -0.02233    0.03337
 73 N    -0.00412   -0.03728    0.11986
 74 O    -0.03497    0.35880   -0.54426
 75 H     0.02250    0.18063   -0.42639

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      3.541677    1.272892   24.713901    ( 0.0000,  0.0000,  0.0000)
  73 N      3.629808    1.144052   25.811002    ( 0.0000,  0.0000,  0.0000)
  74 O      3.513953    4.090941   24.602459    ( 0.0000,  0.0000,  0.0000)
  75 H      2.878006    3.790635   25.275799    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:00  -3.22   +inf  -640.931527    3      1      
iter:   2  02:00:27  -3.83  -3.20  -640.983730    3      1      
iter:   3  02:02:54  -4.11  -2.79  -640.931442    3      1      
iter:   4  02:05:22  -4.59  -2.97  -640.925739    3      1      
iter:   5  02:07:48  -4.84  -3.78  -640.926440    3      1      
iter:   6  02:10:11  -4.79  -3.83  -640.924782    3      1      
iter:   7  02:12:38  -4.91  -4.05  -640.925703    3      1      
iter:   8  02:15:05  -5.34  -3.91  -640.924562    2      1      
iter:   9  02:17:32  -5.67  -4.38  -640.924483    2      1      
iter:  10  02:19:58  -6.19  -4.42  -640.924920    2      1      
iter:  11  02:22:26  -6.12  -4.20  -640.924044    3      1      
iter:  12  02:24:53  -6.36  -4.19  -640.924552    2      1      
iter:  13  02:27:21  -6.55  -4.58  -640.924398    2      1      
iter:  14  02:29:51  -6.96  -4.69  -640.924629    2      1      
iter:  15  02:32:18  -7.18  -4.77  -640.924644    2      1      
iter:  16  02:34:45  -7.07  -4.80  -640.924417    2      1      
iter:  17  02:37:12  -7.36  -4.77  -640.924670    2      1      
iter:  18  02:39:37  -7.62  -4.78  -640.924454    2      1      

Converged after 18 iterations.

Dipole moment: (-56.376650, -48.174180, -0.064429) |e|*Ang

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

Kinetic:       +216.794176
Potential:     -427.802686
External:        +0.000000
XC:            -442.296368
Entropy (-ST):   -1.294699
Local:          +13.027774
--------------------------
Free energy:   -641.571804
Extrapolated:  -640.924454

Fermi level: -4.92225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83177    0.06402
  0   319     -4.81543    0.05683
  0   320     -4.79300    0.04787
  0   321     -4.70398    0.02251

  1   318     -5.04409    0.34301
  1   319     -5.02254    0.32517
  1   320     -4.97795    0.28256
  1   321     -4.96672    0.27083



Forces in eV/Ang:
  0 O    -0.00241    0.00128    0.76633
  1 Mo    0.00089   -0.01134   -3.07956
  2 Mo    0.00021    0.00225    2.36707
  3 O     2.47341    0.00099   -0.42581
  4 O    -2.47387    0.00050   -0.42583
  5 O     0.00030    0.00910    2.38581
  6 O    -0.00073    0.00627   -3.04161
  7 Mo    0.00103   -0.17688    0.00870
  8 Mo   -0.00744    0.03916   -0.44730
  9 O     2.60135    0.03132   -0.19541
 10 O    -2.60026    0.03184   -0.19697
 11 O     0.00020    0.00125    2.29806
 12 O    -0.00249   -0.01068   -0.00772
 13 Mo    0.00681   -0.02322   -0.00526
 14 Mo   -0.01251    0.01635    0.00095
 15 O     0.01336   -0.00094   -0.01555
 16 O    -0.00167    0.00197   -0.00643
 17 O    -0.01495   -0.03727   -0.07882
 18 O     0.00685   -0.01322   -0.00185
 19 Mo   -0.00969   -0.04322   -0.00413
 20 Mo    0.07019   -0.27799   -0.10846
 21 O     0.04692   -0.02329   -0.07077
 22 O    -0.02244    0.00485   -0.03765
 23 O     0.02295    0.03444    0.02629
 24 O     0.00046    0.00195    0.76579
 25 Mo    0.00203   -0.01322   -3.09261
 26 Mo   -0.00010   -0.00293    2.36639
 27 O     2.47726   -0.00024   -0.42861
 28 O    -2.47696   -0.00113   -0.42907
 29 O    -0.00058    0.02888    2.36917
 30 O    -0.00024   -0.01089   -3.01605
 31 Mo    0.00144    0.22933    0.08644
 32 Mo    0.00279   -0.02367   -0.35461
 33 O     2.62771   -0.01943   -0.24344
 34 O    -2.62893   -0.01896   -0.24658
 35 O    -0.00265    0.07379    2.22006
 36 O     0.00140    0.00120   -0.01572
 37 Mo    0.02285    0.10704    0.11555
 38 Mo   -0.00994   -0.00366   -0.01116
 39 O    -0.01257   -0.01589   -0.00271
 40 O     0.00442   -0.02050   -0.00012
 41 O    -0.01994   -0.18471    0.14818
 42 O     0.00108   -0.00901    0.00273
 43 Mo    0.05981   -0.02259   -0.02506
 44 Mo    0.12784    0.06328    0.79952
 45 O    -0.22565    0.00679   -0.12251
 46 O     0.05842    0.01818    0.08716
 47 O     0.04290   -0.02461    0.02831
 48 O     0.00188    0.00567    0.76609
 49 Mo   -0.00280   -0.01544   -3.08848
 50 Mo    0.00012    0.00126    2.35459
 51 O     2.46725    0.00007   -0.42891
 52 O    -2.46725   -0.00040   -0.42833
 53 O     0.00077    0.02566    2.37284
 54 O    -0.00063    0.00934   -3.01081
 55 Mo    0.00406   -0.02636    0.28260
 56 Mo   -0.00144   -0.06590   -0.19776
 57 O     2.61542    0.02557   -0.25704
 58 O    -2.62102    0.02933   -0.26300
 59 O    -0.00233   -0.03789    2.41539
 60 O     0.00919   -0.01302    0.03979
 61 Mo   -0.04149    0.09061   -0.08562
 62 Mo   -0.01028   -0.02281    0.01017
 63 O    -0.00472    0.00653    0.00605
 64 O     0.01781    0.00653    0.00009
 65 O     0.00031   -0.03851    0.01865
 66 O    -0.00257   -0.00575   -0.00937
 67 Mo   -0.01051    0.10223    0.06729
 68 Mo   -0.02804   -0.03845    0.20690
 69 O    -0.06905   -0.14415    0.12399
 70 O     0.02704   -0.05420   -0.09933
 71 O     0.00150   -0.00746   -0.06653
 72 N    -0.00725    0.08168   -0.25660
 73 N     0.03770   -0.10080    0.43282
 74 O     0.07566    0.40674   -0.76064
 75 H    -0.08225    0.13171   -0.31888

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      3.540058    1.270043   24.713409    ( 0.0000,  0.0000,  0.0000)
  73 N      3.626743    1.138461   25.811063    ( 0.0000,  0.0000,  0.0000)
  74 O      3.515627    4.089368   24.604357    ( 0.0000,  0.0000,  0.0000)
  75 H      2.877018    3.791967   25.278978    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:45:07  -3.83   +inf  -640.954620    3      1      
iter:   2  02:47:30  -3.37  -2.96  -641.429574    3      1      
iter:   3  02:49:58  -3.70  -2.22  -640.925353    3      1      
iter:   4  02:52:25  -4.24  -3.37  -640.923570    3      1      
iter:   5  02:54:52  -4.82  -3.91  -640.922116    3      1      
iter:   6  02:57:13  -5.02  -4.24  -640.922005    3      1      
iter:   7  02:59:44  -5.37  -4.37  -640.921817    2      1      
iter:   8  03:02:12  -5.65  -4.29  -640.922143    2      1      
iter:   9  03:04:39  -5.85  -4.70  -640.922223    2      1      
iter:  10  03:06:56  -6.16  -4.73  -640.922306    2      1      
iter:  11  03:09:27  -6.56  -4.65  -640.922065    2      1      
iter:  12  03:11:55  -6.86  -4.83  -640.922022    2      1      
iter:  13  03:14:19  -7.03  -4.84  -640.922259    2      1      
iter:  14  03:16:46  -7.43  -4.76  -640.922067    2      1      

Converged after 14 iterations.

Dipole moment: (-56.377449, -48.184065, -0.066661) |e|*Ang

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

Kinetic:       +216.508101
Potential:     -427.574629
External:        +0.000000
XC:            -442.231614
Entropy (-ST):   -1.294783
Local:          +13.023466
--------------------------
Free energy:   -641.569458
Extrapolated:  -640.922067

Fermi level: -4.92434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83384    0.06401
  0   319     -4.81763    0.05688
  0   320     -4.79509    0.04787
  0   321     -4.70605    0.02251

  1   318     -5.04627    0.34309
  1   319     -5.02465    0.32519
  1   320     -4.97995    0.28247
  1   321     -4.96896    0.27099



Forces in eV/Ang:
  0 O    -0.00238    0.00129    0.76650
  1 Mo    0.00090   -0.01138   -3.07958
  2 Mo    0.00021    0.00224    2.36721
  3 O     2.47330    0.00099   -0.42585
  4 O    -2.47375    0.00050   -0.42587
  5 O     0.00030    0.00910    2.38586
  6 O    -0.00073    0.00623   -3.04194
  7 Mo    0.00104   -0.17687    0.00860
  8 Mo   -0.00740    0.03922   -0.44749
  9 O     2.60123    0.03130   -0.19555
 10 O    -2.60016    0.03181   -0.19712
 11 O     0.00021    0.00124    2.29780
 12 O    -0.00245   -0.01077   -0.00758
 13 Mo    0.00676   -0.02322   -0.00551
 14 Mo   -0.01251    0.01646    0.00089
 15 O     0.01342   -0.00090   -0.01544
 16 O    -0.00176    0.00201   -0.00633
 17 O    -0.01462   -0.03717   -0.08027
 18 O     0.00692   -0.01328   -0.00146
 19 Mo   -0.00993   -0.04305   -0.00375
 20 Mo    0.07021   -0.28013   -0.10664
 21 O     0.04795   -0.02370   -0.07292
 22 O    -0.02415    0.00369   -0.04113
 23 O     0.02238    0.03505    0.02493
 24 O     0.00046    0.00194    0.76595
 25 Mo    0.00201   -0.01320   -3.09263
 26 Mo   -0.00009   -0.00293    2.36650
 27 O     2.47712   -0.00023   -0.42868
 28 O    -2.47682   -0.00111   -0.42913
 29 O    -0.00058    0.02885    2.36924
 30 O    -0.00024   -0.01087   -3.01637
 31 Mo    0.00145    0.22935    0.08637
 32 Mo    0.00278   -0.02368   -0.35471
 33 O     2.62761   -0.01942   -0.24360
 34 O    -2.62887   -0.01897   -0.24675
 35 O    -0.00265    0.07381    2.21993
 36 O     0.00141    0.00116   -0.01541
 37 Mo    0.02257    0.10742    0.11526
 38 Mo   -0.00999   -0.00349   -0.01137
 39 O    -0.01243   -0.01598   -0.00258
 40 O     0.00432   -0.02057    0.00004
 41 O    -0.02000   -0.18485    0.14905
 42 O     0.00109   -0.00891    0.00269
 43 Mo    0.05905   -0.02254   -0.02275
 44 Mo    0.12629    0.06251    0.81514
 45 O    -0.22618    0.00629   -0.12242
 46 O     0.05978    0.01981    0.08764
 47 O     0.04395   -0.02406    0.02743
 48 O     0.00185    0.00567    0.76625
 49 Mo   -0.00278   -0.01542   -3.08850
 50 Mo    0.00011    0.00126    2.35472
 51 O     2.46713    0.00006   -0.42896
 52 O    -2.46713   -0.00041   -0.42839
 53 O     0.00075    0.02566    2.37298
 54 O    -0.00062    0.00935   -3.01112
 55 Mo    0.00406   -0.02639    0.28262
 56 Mo   -0.00144   -0.06589   -0.19806
 57 O     2.61535    0.02561   -0.25720
 58 O    -2.62093    0.02933   -0.26314
 59 O    -0.00235   -0.03788    2.41515
 60 O     0.00910   -0.01308    0.04008
 61 Mo   -0.04119    0.09075   -0.08578
 62 Mo   -0.01026   -0.02306    0.01008
 63 O    -0.00469    0.00657    0.00611
 64 O     0.01775    0.00657    0.00018
 65 O     0.00028   -0.03878    0.01841
 66 O    -0.00250   -0.00597   -0.00943
 67 Mo   -0.01082    0.10163    0.06999
 68 Mo   -0.02707   -0.03753    0.20727
 69 O    -0.06951   -0.14459    0.12363
 70 O     0.02879   -0.05726   -0.09580
 71 O     0.00152   -0.00814   -0.06744
 72 N     0.00223    0.07408   -0.15387
 73 N     0.03380   -0.09835    0.32845
 74 O     0.01882    0.38254   -0.72073
 75 H    -0.02965    0.15580   -0.37495

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      3.536691    1.263208   24.713022    ( 0.0000,  0.0000,  0.0000)
  73 N      3.620360    1.123024   25.812150    ( 0.0000,  0.0000,  0.0000)
  74 O      3.518760    4.085501   24.609495    ( 0.0000,  0.0000,  0.0000)
  75 H      2.873496    3.794924   25.288197    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:21  -3.01   +inf  -641.021541    3      1      
iter:   2  03:27:52  -2.78  -2.66  -642.931185    3      1      
iter:   3  03:30:20  -3.14  -1.94  -640.940165    4      1      
iter:   4  03:32:48  -3.57  -2.87  -640.919734    3      1      
iter:   5  03:35:15  -4.22  -3.48  -640.915336    3      1      
iter:   6  03:37:26  -4.38  -3.87  -640.914603    3      1      
iter:   7  03:40:01  -4.58  -4.00  -640.913764    3      1      
iter:   8  03:42:31  -4.96  -3.89  -640.914475    2      1      
iter:   9  03:45:01  -5.25  -4.23  -640.914211    2      1      
iter:  10  03:47:32  -5.29  -4.22  -640.914598    3      1      
iter:  11  03:49:55  -5.76  -4.21  -640.915040    2      1      
iter:  12  03:52:27  -6.11  -4.12  -640.914322    2      1      
iter:  13  03:54:57  -6.17  -4.55  -640.914484    2      1      
iter:  14  03:57:26  -6.48  -4.54  -640.913955    2      1      
iter:  15  03:59:47  -6.80  -4.35  -640.914215    2      1      
iter:  16  04:02:21  -6.86  -4.71  -640.914161    2      1      
iter:  17  04:04:51  -7.05  -4.63  -640.914216    2      1      
iter:  18  04:07:21  -7.22  -4.70  -640.914384    2      1      
iter:  19  04:09:40  -7.65  -4.97  -640.914334    2      1      

Converged after 19 iterations.

Dipole moment: (-56.379534, -48.211515, -0.070318) |e|*Ang

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

Kinetic:       +215.698931
Potential:     -426.940238
External:        +0.000000
XC:            -442.049353
Entropy (-ST):   -1.294862
Local:          +13.023757
--------------------------
Free energy:   -641.561765
Extrapolated:  -640.914334

Fermi level: -4.92802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83755    0.06402
  0   319     -4.82148    0.05695
  0   320     -4.79851    0.04778
  0   321     -4.70966    0.02250

  1   318     -5.05021    0.34329
  1   319     -5.02818    0.32506
  1   320     -4.98347    0.28230
  1   321     -4.97300    0.27138



Forces in eV/Ang:
  0 O    -0.00233    0.00133    0.76709
  1 Mo    0.00090   -0.01149   -3.07972
  2 Mo    0.00020    0.00223    2.36680
  3 O     2.47296    0.00098   -0.42601
  4 O    -2.47340    0.00051   -0.42602
  5 O     0.00030    0.00914    2.38515
  6 O    -0.00072    0.00620   -3.04225
  7 Mo    0.00105   -0.17686    0.00821
  8 Mo   -0.00732    0.03926   -0.44817
  9 O     2.60113    0.03129   -0.19568
 10 O    -2.60009    0.03177   -0.19726
 11 O     0.00022    0.00125    2.29777
 12 O    -0.00232   -0.01059   -0.00719
 13 Mo    0.00673   -0.02328   -0.00520
 14 Mo   -0.01252    0.01674    0.00170
 15 O     0.01348   -0.00091   -0.01547
 16 O    -0.00185    0.00204   -0.00638
 17 O    -0.01391   -0.03682   -0.07967
 18 O     0.00703   -0.01341   -0.00171
 19 Mo   -0.00954   -0.04271   -0.00412
 20 Mo    0.06844   -0.28782   -0.10180
 21 O     0.04843   -0.02415   -0.07541
 22 O    -0.02596    0.00247   -0.04445
 23 O     0.02305    0.03443    0.01998
 24 O     0.00047    0.00192    0.76650
 25 Mo    0.00195   -0.01317   -3.09278
 26 Mo   -0.00009   -0.00293    2.36603
 27 O     2.47677   -0.00023   -0.42884
 28 O    -2.47647   -0.00110   -0.42928
 29 O    -0.00057    0.02880    2.36852
 30 O    -0.00024   -0.01091   -3.01661
 31 Mo    0.00146    0.22938    0.08609
 32 Mo    0.00278   -0.02372   -0.35543
 33 O     2.62760   -0.01941   -0.24381
 34 O    -2.62891   -0.01903   -0.24699
 35 O    -0.00265    0.07378    2.22005
 36 O     0.00146    0.00111   -0.01500
 37 Mo    0.02167    0.10812    0.11580
 38 Mo   -0.01001   -0.00352   -0.01109
 39 O    -0.01221   -0.01610   -0.00237
 40 O     0.00427   -0.02069    0.00022
 41 O    -0.01982   -0.18587    0.15709
 42 O     0.00108   -0.00921    0.00264
 43 Mo    0.05727   -0.02285   -0.02214
 44 Mo    0.12588    0.06371    0.86776
 45 O    -0.22892    0.00659   -0.12271
 46 O     0.06396    0.02058    0.08364
 47 O     0.04292   -0.02233    0.02262
 48 O     0.00179    0.00567    0.76677
 49 Mo   -0.00272   -0.01534   -3.08860
 50 Mo    0.00011    0.00127    2.35427
 51 O     2.46679    0.00004   -0.42912
 52 O    -2.46678   -0.00040   -0.42854
 53 O     0.00073    0.02566    2.37237
 54 O    -0.00062    0.00937   -3.01142
 55 Mo    0.00406   -0.02642    0.28221
 56 Mo   -0.00143   -0.06585   -0.19910
 57 O     2.61539    0.02568   -0.25739
 58 O    -2.62094    0.02931   -0.26331
 59 O    -0.00238   -0.03786    2.41521
 60 O     0.00893   -0.01323    0.04095
 61 Mo   -0.04076    0.09151   -0.08533
 62 Mo   -0.01022   -0.02325    0.01099
 63 O    -0.00477    0.00668    0.00636
 64 O     0.01779    0.00669    0.00045
 65 O     0.00016   -0.03956    0.01820
 66 O    -0.00229   -0.00616   -0.01031
 67 Mo   -0.01267    0.10054    0.07146
 68 Mo   -0.02551   -0.03482    0.20858
 69 O    -0.07071   -0.14686    0.12342
 70 O     0.03166   -0.06190   -0.09093
 71 O     0.00160   -0.00825   -0.07017
 72 N     0.02448    0.01733    0.13659
 73 N    -0.00573   -0.03700    0.03695
 74 O    -0.15351    0.30690   -0.60255
 75 H     0.12434    0.22049   -0.54947

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      3.540875    1.263631   24.716492    ( 0.0000,  0.0000,  0.0000)
  73 N      3.626765    1.129837   25.816984    ( 0.0000,  0.0000,  0.0000)
  74 O      3.514922    4.089270   24.609972    ( 0.0000,  0.0000,  0.0000)
  75 H      2.871008    3.791864   25.288181    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:17:07  -3.42   +inf  -640.917889    3      1      
iter:   2  04:19:18  -4.13  -3.53  -640.919168    3      1      
iter:   3  04:21:50  -4.47  -3.07  -640.923750    3      1      
iter:   4  04:24:20  -4.90  -3.30  -640.915661    3      1      
iter:   5  04:26:49  -5.13  -4.05  -640.914478    3      1      
iter:   6  04:29:18  -5.17  -4.04  -640.914859    3      1      
iter:   7  04:31:48  -5.57  -4.34  -640.914532    2      1      
iter:   8  04:34:08  -5.70  -4.17  -640.915163    2      1      
iter:   9  04:36:44  -6.00  -4.57  -640.915226    2      1      
iter:  10  04:39:13  -6.63  -4.53  -640.914848    2      1      
iter:  11  04:41:42  -6.57  -4.45  -640.915144    2      1      
iter:  12  04:44:06  -6.77  -4.74  -640.914919    2      1      
iter:  13  04:46:36  -7.25  -4.86  -640.915078    2      1      
iter:  14  04:49:05  -7.48  -4.88  -640.915020    2      1      

Converged after 14 iterations.

Dipole moment: (-56.378513, -48.203209, -0.070439) |e|*Ang

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

Kinetic:       +215.464803
Potential:     -426.758175
External:        +0.000000
XC:            -441.999450
Entropy (-ST):   -1.294772
Local:          +13.025188
--------------------------
Free energy:   -641.562406
Extrapolated:  -640.915020

Fermi level: -4.92801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83756    0.06403
  0   319     -4.82135    0.05690
  0   320     -4.79861    0.04782
  0   321     -4.70964    0.02250

  1   318     -5.05004    0.34316
  1   319     -5.02821    0.32510
  1   320     -4.98361    0.28246
  1   321     -4.97275    0.27112



Forces in eV/Ang:
  0 O    -0.00239    0.00132    0.76709
  1 Mo    0.00092   -0.01144   -3.07933
  2 Mo    0.00021    0.00223    2.36751
  3 O     2.47316    0.00099   -0.42564
  4 O    -2.47362    0.00051   -0.42566
  5 O     0.00031    0.00912    2.38560
  6 O    -0.00073    0.00619   -3.04185
  7 Mo    0.00103   -0.17688    0.00828
  8 Mo   -0.00747    0.03925   -0.44809
  9 O     2.60132    0.03122   -0.19572
 10 O    -2.60020    0.03174   -0.19726
 11 O     0.00021    0.00122    2.29758
 12 O    -0.00240   -0.01044   -0.00688
 13 Mo    0.00702   -0.02421   -0.00586
 14 Mo   -0.01253    0.01664    0.00124
 15 O     0.01372   -0.00075   -0.01557
 16 O    -0.00206    0.00214   -0.00645
 17 O    -0.01506   -0.03544   -0.07168
 18 O     0.00674   -0.01341   -0.00197
 19 Mo   -0.00971   -0.04249   -0.00355
 20 Mo    0.07013   -0.28860   -0.09377
 21 O     0.04868   -0.02338   -0.07663
 22 O    -0.02404    0.00458   -0.04338
 23 O     0.02276    0.03493    0.02147
 24 O     0.00047    0.00194    0.76655
 25 Mo    0.00200   -0.01323   -3.09239
 26 Mo   -0.00010   -0.00293    2.36677
 27 O     2.47697   -0.00023   -0.42847
 28 O    -2.47667   -0.00111   -0.42892
 29 O    -0.00058    0.02885    2.36894
 30 O    -0.00023   -0.01092   -3.01624
 31 Mo    0.00144    0.22937    0.08612
 32 Mo    0.00285   -0.02374   -0.35555
 33 O     2.62769   -0.01935   -0.24376
 34 O    -2.62894   -0.01896   -0.24693
 35 O    -0.00265    0.07373    2.21982
 36 O     0.00145    0.00071   -0.01475
 37 Mo    0.02224    0.10895    0.11388
 38 Mo   -0.00990   -0.00371   -0.01117
 39 O    -0.01198   -0.01622   -0.00261
 40 O     0.00392   -0.02074   -0.00000
 41 O    -0.01898   -0.18687    0.15693
 42 O     0.00104   -0.00915    0.00263
 43 Mo    0.05932   -0.02218   -0.02212
 44 Mo    0.12347    0.06052    0.87127
 45 O    -0.22867    0.00833   -0.11834
 46 O     0.06192    0.01839    0.08611
 47 O     0.04151   -0.02264    0.02304
 48 O     0.00184    0.00566    0.76683
 49 Mo   -0.00278   -0.01533   -3.08823
 50 Mo    0.00012    0.00126    2.35502
 51 O     2.46700    0.00005   -0.42875
 52 O    -2.46699   -0.00041   -0.42818
 53 O     0.00075    0.02563    2.37277
 54 O    -0.00062    0.00938   -3.01099
 55 Mo    0.00405   -0.02636    0.28218
 56 Mo   -0.00143   -0.06581   -0.19924
 57 O     2.61533    0.02563   -0.25740
 58 O    -2.62094    0.02936   -0.26335
 59 O    -0.00235   -0.03781    2.41505
 60 O     0.00906   -0.01281    0.04087
 61 Mo   -0.04151    0.09138   -0.08543
 62 Mo   -0.01028   -0.02301    0.01046
 63 O    -0.00476    0.00663    0.00602
 64 O     0.01780    0.00659    0.00012
 65 O     0.00030   -0.03854    0.01898
 66 O    -0.00257   -0.00578   -0.01015
 67 Mo   -0.01015    0.10053    0.07221
 68 Mo   -0.02817   -0.03711    0.20798
 69 O    -0.07026   -0.14747    0.12455
 70 O     0.02797   -0.05704   -0.09810
 71 O     0.00123   -0.00897   -0.07031
 72 N     0.01148   -0.00413    0.23824
 73 N    -0.03813   -0.07609   -0.10096
 74 O    -0.14965    0.29851   -0.57341
 75 H     0.14829    0.23202   -0.57870

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      3.541705    1.262912   24.719537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.629752    1.128031   25.819530    ( 0.0000,  0.0000,  0.0000)
  74 O      3.511097    4.089307   24.612313    ( 0.0000,  0.0000,  0.0000)
  75 H      2.867997    3.790660   25.291260    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:58:38  -3.94   +inf  -640.915102    3      1      
iter:   2  05:01:08  -4.48  -3.65  -640.920543    3      1      
iter:   3  05:03:38  -4.75  -2.94  -640.912402    3      1      
iter:   4  05:06:07  -5.28  -4.21  -640.912487    2      1      
iter:   5  05:08:32  -5.70  -4.25  -640.912213    2      1      
iter:   6  05:11:00  -5.84  -4.64  -640.912202    2      1      
iter:   7  05:13:31  -6.32  -4.74  -640.912052    2      1      
iter:   8  05:16:01  -6.49  -4.72  -640.912530    2      1      
iter:   9  05:18:31  -6.75  -4.42  -640.912168    2      1      
iter:  10  05:20:44  -7.10  -4.96  -640.912109    2      1      
iter:  11  05:23:21  -7.39  -4.90  -640.912254    2      1      
iter:  12  05:25:50  -7.73  -4.88  -640.912191    2      1      

Converged after 12 iterations.

Dipole moment: (-56.378229, -48.208974, -0.070032) |e|*Ang

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

Kinetic:       +215.318724
Potential:     -426.636082
External:        +0.000000
XC:            -441.971204
Entropy (-ST):   -1.294701
Local:          +13.023721
--------------------------
Free energy:   -641.559542
Extrapolated:  -640.912191

Fermi level: -4.92775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83739    0.06407
  0   319     -4.82105    0.05688
  0   320     -4.79823    0.04777
  0   321     -4.70938    0.02249

  1   318     -5.04979    0.34317
  1   319     -5.02791    0.32505
  1   320     -4.98331    0.28242
  1   321     -4.97244    0.27107



Forces in eV/Ang:
  0 O    -0.00239    0.00134    0.76700
  1 Mo    0.00094   -0.01144   -3.08006
  2 Mo    0.00021    0.00225    2.36668
  3 O     2.47284    0.00099   -0.42605
  4 O    -2.47330    0.00051   -0.42607
  5 O     0.00030    0.00917    2.38543
  6 O    -0.00073    0.00624   -3.04226
  7 Mo    0.00103   -0.17695    0.00818
  8 Mo   -0.00751    0.03929   -0.44847
  9 O     2.60131    0.03122   -0.19569
 10 O    -2.60015    0.03174   -0.19717
 11 O     0.00022    0.00123    2.29773
 12 O    -0.00243   -0.01038   -0.00683
 13 Mo    0.00713   -0.02555   -0.00711
 14 Mo   -0.01255    0.01647    0.00100
 15 O     0.01388   -0.00070   -0.01542
 16 O    -0.00215    0.00221   -0.00629
 17 O    -0.01473   -0.03572   -0.06405
 18 O     0.00665   -0.01351   -0.00202
 19 Mo   -0.00918   -0.04213   -0.00296
 20 Mo    0.06783   -0.28435   -0.09385
 21 O     0.04646   -0.02124   -0.07376
 22 O    -0.02185    0.00675   -0.04023
 23 O     0.02290    0.03438    0.02240
 24 O     0.00048    0.00192    0.76646
 25 Mo    0.00200   -0.01326   -3.09313
 26 Mo   -0.00010   -0.00294    2.36598
 27 O     2.47666   -0.00023   -0.42887
 28 O    -2.47636   -0.00111   -0.42932
 29 O    -0.00060    0.02879    2.36878
 30 O    -0.00023   -0.01090   -3.01663
 31 Mo    0.00144    0.22946    0.08596
 32 Mo    0.00292   -0.02375   -0.35600
 33 O     2.62768   -0.01928   -0.24374
 34 O    -2.62893   -0.01896   -0.24692
 35 O    -0.00264    0.07377    2.21989
 36 O     0.00148    0.00046   -0.01438
 37 Mo    0.02151    0.10972    0.11279
 38 Mo   -0.00985   -0.00356   -0.01162
 39 O    -0.01174   -0.01637   -0.00247
 40 O     0.00377   -0.02076    0.00022
 41 O    -0.01742   -0.18807    0.16170
 42 O     0.00074   -0.00927    0.00297
 43 Mo    0.06160   -0.02220   -0.02116
 44 Mo    0.11547    0.06014    0.90121
 45 O    -0.23139    0.00961   -0.11257
 46 O     0.06267    0.01489    0.08581
 47 O     0.03969   -0.02262    0.02293
 48 O     0.00184    0.00566    0.76671
 49 Mo   -0.00279   -0.01529   -3.08894
 50 Mo    0.00012    0.00126    2.35421
 51 O     2.46667    0.00005   -0.42915
 52 O    -2.46667   -0.00042   -0.42858
 53 O     0.00074    0.02562    2.37258
 54 O    -0.00063    0.00931   -3.01141
 55 Mo    0.00405   -0.02640    0.28213
 56 Mo   -0.00141   -0.06583   -0.19956
 57 O     2.61528    0.02557   -0.25731
 58 O    -2.62092    0.02931   -0.26326
 59 O    -0.00233   -0.03783    2.41525
 60 O     0.00905   -0.01278    0.04132
 61 Mo   -0.04210    0.09259   -0.08603
 62 Mo   -0.01034   -0.02302    0.01001
 63 O    -0.00469    0.00667    0.00611
 64 O     0.01777    0.00652    0.00031
 65 O     0.00041   -0.03809    0.01872
 66 O    -0.00275   -0.00546   -0.00969
 67 Mo   -0.00778    0.10013    0.07318
 68 Mo   -0.03027   -0.03928    0.20840
 69 O    -0.07182   -0.15044    0.12919
 70 O     0.02728   -0.05519   -0.09915
 71 O     0.00100   -0.00834   -0.06980
 72 N     0.02232    0.00952    0.21413
 73 N    -0.05217   -0.03891   -0.09564
 74 O    -0.14962    0.27939   -0.57939
 75 H     0.15786    0.23660   -0.59492

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      3.548534    1.262382   24.732171    ( 0.0000,  0.0000,  0.0000)
  73 N      3.645308    1.131598   25.830981    ( 0.0000,  0.0000,  0.0000)
  74 O      3.494239    4.092324   24.620207    ( 0.0000,  0.0000,  0.0000)
  75 H      2.856394    3.783639   25.299390    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:38:31  -2.69   +inf  -640.899907    3      1      
iter:   2  05:41:01  -3.50  -3.42  -640.958353    3      1      
iter:   3  05:43:31  -4.00  -2.80  -640.902302    3      1      
iter:   4  05:45:48  -4.42  -3.88  -640.903187    3      1      
iter:   5  05:48:27  -4.55  -3.70  -640.901853    3      1      
iter:   6  05:50:57  -4.75  -3.92  -640.902687    3      1      
iter:   7  05:53:26  -5.16  -4.02  -640.901935    2      1      
iter:   8  05:55:56  -5.50  -4.23  -640.903235    2      1      
iter:   9  05:58:25  -5.64  -3.98  -640.901865    2      1      
iter:  10  06:00:49  -6.03  -4.29  -640.901829    2      1      
iter:  11  06:03:12  -6.54  -4.31  -640.902265    2      1      
iter:  12  06:05:49  -6.80  -4.49  -640.902019    2      1      
iter:  13  06:08:18  -6.65  -4.66  -640.902254    2      1      
iter:  14  06:10:48  -6.87  -4.68  -640.901976    2      1      
iter:  15  06:13:03  -7.14  -4.65  -640.902228    2      1      
iter:  16  06:15:42  -7.51  -4.81  -640.902192    2      1      

Converged after 16 iterations.

Dipole moment: (-56.375911, -48.214257, -0.069930) |e|*Ang

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

Kinetic:       +214.895640
Potential:     -426.283299
External:        +0.000000
XC:            -441.890581
Entropy (-ST):   -1.294479
Local:          +13.023289
--------------------------
Free energy:   -641.549431
Extrapolated:  -640.902192

Fermi level: -4.92773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83740    0.06408
  0   319     -4.82082    0.05680
  0   320     -4.79822    0.04778
  0   321     -4.70936    0.02250

  1   318     -5.04949    0.34295
  1   319     -5.02777    0.32496
  1   320     -4.98323    0.28236
  1   321     -4.97203    0.27066



Forces in eV/Ang:
  0 O    -0.00246    0.00132    0.76697
  1 Mo    0.00104   -0.01141   -3.07999
  2 Mo    0.00024    0.00223    2.36661
  3 O     2.47277    0.00096   -0.42608
  4 O    -2.47326    0.00046   -0.42610
  5 O     0.00028    0.00918    2.38587
  6 O    -0.00074    0.00627   -3.04197
  7 Mo    0.00100   -0.17701    0.00823
  8 Mo   -0.00777    0.03930   -0.44888
  9 O     2.60138    0.03132   -0.19602
 10 O    -2.60004    0.03188   -0.19725
 11 O     0.00025    0.00122    2.29776
 12 O    -0.00248   -0.00975   -0.00634
 13 Mo    0.00784   -0.03054   -0.01181
 14 Mo   -0.01271    0.01620    0.00026
 15 O     0.01385   -0.00029   -0.01534
 16 O    -0.00179    0.00258   -0.00613
 17 O    -0.01479   -0.03518   -0.02943
 18 O     0.00591   -0.01352   -0.00362
 19 Mo   -0.00955   -0.04225   -0.00297
 20 Mo    0.06565   -0.27551   -0.10406
 21 O     0.04140   -0.01427   -0.06659
 22 O    -0.01485    0.01381   -0.03341
 23 O     0.02025    0.03381    0.02613
 24 O     0.00051    0.00198    0.76646
 25 Mo    0.00204   -0.01341   -3.09311
 26 Mo   -0.00012   -0.00291    2.36593
 27 O     2.47668   -0.00024   -0.42887
 28 O    -2.47638   -0.00113   -0.42933
 29 O    -0.00063    0.02880    2.36892
 30 O    -0.00023   -0.01091   -3.01634
 31 Mo    0.00139    0.22949    0.08593
 32 Mo    0.00320   -0.02383   -0.35665
 33 O     2.62772   -0.01927   -0.24382
 34 O    -2.62894   -0.01914   -0.24706
 35 O    -0.00262    0.07377    2.21956
 36 O     0.00173   -0.00049   -0.01264
 37 Mo    0.01972    0.11281    0.10702
 38 Mo   -0.00938   -0.00376   -0.01219
 39 O    -0.01172   -0.01673   -0.00247
 40 O     0.00400   -0.02068    0.00039
 41 O    -0.01393   -0.19304    0.18023
 42 O     0.00038   -0.01006    0.00368
 43 Mo    0.07163   -0.01932   -0.02121
 44 Mo    0.07927    0.06138    0.97476
 45 O    -0.23477    0.01251   -0.09663
 46 O     0.05901    0.00534    0.08278
 47 O     0.03988   -0.02181    0.02242
 48 O     0.00187    0.00559    0.76667
 49 Mo   -0.00287   -0.01513   -3.08900
 50 Mo    0.00014    0.00125    2.35413
 51 O     2.46663    0.00011   -0.42918
 52 O    -2.46662   -0.00037   -0.42861
 53 O     0.00075    0.02557    2.37257
 54 O    -0.00065    0.00929   -3.01113
 55 Mo    0.00402   -0.02634    0.28213
 56 Mo   -0.00134   -0.06573   -0.20007
 57 O     2.61526    0.02549   -0.25739
 58 O    -2.62104    0.02932   -0.26342
 59 O    -0.00225   -0.03781    2.41501
 60 O     0.00926   -0.01276    0.04253
 61 Mo   -0.04468    0.09624   -0.08867
 62 Mo   -0.01065   -0.02270    0.00879
 63 O    -0.00435    0.00660    0.00589
 64 O     0.01756    0.00616    0.00028
 65 O     0.00097   -0.03604    0.01886
 66 O    -0.00378   -0.00376   -0.00898
 67 Mo    0.00630    0.09831    0.07750
 68 Mo   -0.03881   -0.04930    0.21054
 69 O    -0.07695   -0.15791    0.14111
 70 O     0.02140   -0.04655   -0.10910
 71 O    -0.00013   -0.00877   -0.06935
 72 N     0.02444    0.03556    0.08652
 73 N    -0.01966   -0.04682   -0.04567
 74 O    -0.12045    0.26341   -0.67851
 75 H     0.14357    0.23435   -0.60334

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      3.553094    1.263142   24.741325    ( 0.0000,  0.0000,  0.0000)
  73 N      3.657817    1.130410   25.838478    ( 0.0000,  0.0000,  0.0000)
  74 O      3.478825    4.091475   24.626424    ( 0.0000,  0.0000,  0.0000)
  75 H      2.845632    3.778366   25.307683    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:30:24  -2.88   +inf  -640.893811    3      1      
iter:   2  06:32:54  -3.38  -3.06  -641.206884    3      1      
iter:   3  06:35:07  -3.76  -2.39  -640.891321    3      1      
iter:   4  06:37:42  -4.33  -3.52  -640.891373    3      1      
iter:   5  06:40:20  -4.75  -3.93  -640.891292    3      1      
iter:   6  06:42:50  -4.75  -3.96  -640.890852    2      1      
iter:   7  06:45:19  -5.21  -4.20  -640.891322    2      1      
iter:   8  06:47:48  -5.38  -4.15  -640.889840    2      1      
iter:   9  06:50:01  -5.79  -3.84  -640.891164    2      1      
iter:  10  06:52:42  -5.90  -4.40  -640.890927    2      1      
iter:  11  06:55:14  -6.39  -4.41  -640.890897    2      1      
iter:  12  06:57:43  -6.70  -4.56  -640.890754    2      1      
iter:  13  07:00:09  -6.85  -4.52  -640.891086    2      1      
iter:  14  07:02:29  -6.90  -4.72  -640.890797    2      1      
iter:  15  07:05:12  -7.14  -4.68  -640.891077    2      1      
iter:  16  07:07:41  -7.51  -4.85  -640.891075    2      1      

Converged after 16 iterations.

Dipole moment: (-56.374178, -48.221772, -0.068476) |e|*Ang

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

Kinetic:       +214.601122
Potential:     -426.035651
External:        +0.000000
XC:            -441.834775
Entropy (-ST):   -1.294423
Local:          +13.025442
--------------------------
Free energy:   -641.538286
Extrapolated:  -640.891075

Fermi level: -4.92651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83639    0.06418
  0   319     -4.81945    0.05673
  0   320     -4.79682    0.04771
  0   321     -4.70812    0.02249

  1   318     -5.04821    0.34290
  1   319     -5.02652    0.32493
  1   320     -4.98180    0.28213
  1   321     -4.97055    0.27038



Forces in eV/Ang:
  0 O    -0.00247    0.00134    0.76713
  1 Mo    0.00113   -0.01142   -3.08070
  2 Mo    0.00025    0.00227    2.36605
  3 O     2.47243    0.00098   -0.42626
  4 O    -2.47295    0.00049   -0.42627
  5 O     0.00027    0.00923    2.38592
  6 O    -0.00076    0.00631   -3.04229
  7 Mo    0.00095   -0.17710    0.00788
  8 Mo   -0.00791    0.03948   -0.44976
  9 O     2.60159    0.03134   -0.19635
 10 O    -2.60006    0.03191   -0.19736
 11 O     0.00025    0.00124    2.29793
 12 O    -0.00243   -0.00939   -0.00587
 13 Mo    0.00861   -0.03394   -0.01493
 14 Mo   -0.01298    0.01592   -0.00001
 15 O     0.01428    0.00001   -0.01525
 16 O    -0.00194    0.00286   -0.00593
 17 O    -0.01420   -0.03721   -0.00724
 18 O     0.00533   -0.01395   -0.00396
 19 Mo   -0.00851   -0.04211   -0.00358
 20 Mo    0.05848   -0.26167   -0.11479
 21 O     0.03684   -0.00905   -0.06132
 22 O    -0.00901    0.01993   -0.02724
 23 O     0.02010    0.03292    0.02733
 24 O     0.00054    0.00197    0.76663
 25 Mo    0.00204   -0.01351   -3.09387
 26 Mo   -0.00014   -0.00296    2.36542
 27 O     2.47632   -0.00024   -0.42904
 28 O    -2.47602   -0.00113   -0.42950
 29 O    -0.00067    0.02875    2.36895
 30 O    -0.00023   -0.01090   -3.01673
 31 Mo    0.00133    0.22957    0.08549
 32 Mo    0.00349   -0.02391   -0.35783
 33 O     2.62785   -0.01910   -0.24397
 34 O    -2.62906   -0.01919   -0.24729
 35 O    -0.00262    0.07376    2.21969
 36 O     0.00196   -0.00122   -0.01146
 37 Mo    0.01754    0.11444    0.10419
 38 Mo   -0.00924   -0.00380   -0.01284
 39 O    -0.01129   -0.01705   -0.00266
 40 O     0.00394   -0.02051    0.00049
 41 O    -0.00870   -0.19730    0.19718
 42 O    -0.00051   -0.01040    0.00409
 43 Mo    0.07964   -0.01876   -0.02155
 44 Mo    0.04725    0.05667    1.03360
 45 O    -0.24027    0.01671   -0.08250
 46 O     0.05924   -0.00617    0.07589
 47 O     0.03571   -0.02176    0.02077
 48 O     0.00186    0.00556    0.76677
 49 Mo   -0.00290   -0.01499   -3.08971
 50 Mo    0.00015    0.00126    2.35364
 51 O     2.46630    0.00008   -0.42935
 52 O    -2.46628   -0.00041   -0.42877
 53 O     0.00073    0.02554    2.37245
 54 O    -0.00068    0.00927   -3.01143
 55 Mo    0.00398   -0.02635    0.28184
 56 Mo   -0.00125   -0.06578   -0.20104
 57 O     2.61524    0.02537   -0.25756
 58 O    -2.62112    0.02923   -0.26364
 59 O    -0.00222   -0.03778    2.41513
 60 O     0.00929   -0.01303    0.04340
 61 Mo   -0.04669    0.10016   -0.09126
 62 Mo   -0.01104   -0.02256    0.00803
 63 O    -0.00421    0.00647    0.00564
 64 O     0.01755    0.00568    0.00045
 65 O     0.00152   -0.03447    0.02014
 66 O    -0.00462   -0.00264   -0.00807
 67 Mo    0.01628    0.09787    0.07801
 68 Mo   -0.04612   -0.05366    0.20953
 69 O    -0.08117   -0.16635    0.15219
 70 O     0.01683   -0.03882   -0.11664
 71 O    -0.00117   -0.00802   -0.06963
 72 N     0.02706    0.01316    0.01088
 73 N    -0.03717   -0.03532    0.03128
 74 O    -0.08904    0.26475   -0.74004
 75 H     0.13710    0.23193   -0.61574

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      3.555113    1.266247   24.744343    ( 0.0000,  0.0000,  0.0000)
  73 N      3.664685    1.129251   25.839938    ( 0.0000,  0.0000,  0.0000)
  74 O      3.468743    4.087892   24.627918    ( 0.0000,  0.0000,  0.0000)
  75 H      2.839414    3.775494   25.311193    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:21:55  -3.33   +inf  -640.915102    3      1      
iter:   2  07:24:20  -2.99  -2.77  -642.146152    3      1      
iter:   3  07:26:39  -3.34  -2.07  -640.885913    3      1      
iter:   4  07:29:22  -4.11  -3.69  -640.886062    3      1      
iter:   5  07:31:55  -4.46  -3.86  -640.886042    3      1      
iter:   6  07:34:24  -4.76  -3.94  -640.885653    3      1      
iter:   7  07:36:53  -5.07  -4.07  -640.886225    2      1      
iter:   8  07:39:22  -5.23  -4.10  -640.884946    2      1      
iter:   9  07:41:32  -5.67  -4.06  -640.885953    2      1      
iter:  10  07:44:08  -5.75  -4.28  -640.885821    2      1      
iter:  11  07:46:37  -5.86  -4.47  -640.885494    2      1      
iter:  12  07:49:07  -6.26  -4.58  -640.885451    2      1      
iter:  13  07:51:34  -6.66  -4.55  -640.885522    2      1      
iter:  14  07:53:48  -6.79  -4.83  -640.885385    2      1      
iter:  15  07:56:27  -7.02  -4.62  -640.885872    2      1      
iter:  16  07:58:55  -7.46  -4.55  -640.885710    2      1      

Converged after 16 iterations.

Dipole moment: (-56.373012, -48.222002, -0.065952) |e|*Ang

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

Kinetic:       +214.657142
Potential:     -426.070121
External:        +0.000000
XC:            -441.850696
Entropy (-ST):   -1.294585
Local:          +13.025258
--------------------------
Free energy:   -641.533002
Extrapolated:  -640.885710

Fermi level: -4.92417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83408    0.06419
  0   319     -4.81704    0.05670
  0   320     -4.79446    0.04770
  0   321     -4.70580    0.02249

  1   318     -5.04579    0.34284
  1   319     -5.02415    0.32490
  1   320     -4.97917    0.28184
  1   321     -4.96807    0.27023



Forces in eV/Ang:
  0 O    -0.00246    0.00134    0.76695
  1 Mo    0.00120   -0.01148   -3.08075
  2 Mo    0.00026    0.00228    2.36599
  3 O     2.47235    0.00098   -0.42623
  4 O    -2.47289    0.00049   -0.42625
  5 O     0.00026    0.00923    2.38597
  6 O    -0.00076    0.00634   -3.04209
  7 Mo    0.00095   -0.17714    0.00793
  8 Mo   -0.00800    0.03962   -0.44987
  9 O     2.60169    0.03138   -0.19630
 10 O    -2.60004    0.03193   -0.19716
 11 O     0.00028    0.00124    2.29823
 12 O    -0.00240   -0.00918   -0.00575
 13 Mo    0.00890   -0.03501   -0.01624
 14 Mo   -0.01294    0.01561    0.00004
 15 O     0.01439    0.00017   -0.01484
 16 O    -0.00189    0.00301   -0.00558
 17 O    -0.01363   -0.04009   -0.00090
 18 O     0.00512   -0.01405   -0.00428
 19 Mo   -0.00696   -0.04170   -0.00444
 20 Mo    0.05148   -0.25104   -0.12300
 21 O     0.03434   -0.00700   -0.05773
 22 O    -0.00610    0.02245   -0.02271
 23 O     0.02067    0.03293    0.02742
 24 O     0.00055    0.00196    0.76643
 25 Mo    0.00202   -0.01352   -3.09397
 26 Mo   -0.00015   -0.00296    2.36539
 27 O     2.47626   -0.00025   -0.42900
 28 O    -2.47596   -0.00113   -0.42945
 29 O    -0.00069    0.02873    2.36908
 30 O    -0.00023   -0.01089   -3.01652
 31 Mo    0.00133    0.22959    0.08544
 32 Mo    0.00363   -0.02398   -0.35817
 33 O     2.62792   -0.01901   -0.24381
 34 O    -2.62916   -0.01926   -0.24717
 35 O    -0.00260    0.07375    2.21989
 36 O     0.00211   -0.00144   -0.01110
 37 Mo    0.01533    0.11431    0.10429
 38 Mo   -0.00886   -0.00386   -0.01295
 39 O    -0.01094   -0.01723   -0.00249
 40 O     0.00396   -0.02035    0.00082
 41 O    -0.00534   -0.19925    0.20869
 42 O    -0.00102   -0.01021    0.00460
 43 Mo    0.08456   -0.01866   -0.02185
 44 Mo    0.02788    0.05416    1.04675
 45 O    -0.24312    0.01988   -0.07506
 46 O     0.05978   -0.01431    0.06679
 47 O     0.03113   -0.02191    0.02085
 48 O     0.00183    0.00556    0.76655
 49 Mo   -0.00290   -0.01492   -3.08975
 50 Mo    0.00016    0.00126    2.35360
 51 O     2.46625    0.00009   -0.42932
 52 O    -2.46622   -0.00039   -0.42874
 53 O     0.00071    0.02554    2.37241
 54 O    -0.00069    0.00926   -3.01124
 55 Mo    0.00400   -0.02637    0.28186
 56 Mo   -0.00124   -0.06584   -0.20122
 57 O     2.61524    0.02532   -0.25743
 58 O    -2.62119    0.02916   -0.26353
 59 O    -0.00220   -0.03773    2.41536
 60 O     0.00925   -0.01358    0.04381
 61 Mo   -0.04832    0.10276   -0.09327
 62 Mo   -0.01103   -0.02225    0.00804
 63 O    -0.00388    0.00639    0.00603
 64 O     0.01728    0.00535    0.00106
 65 O     0.00168   -0.03425    0.02065
 66 O    -0.00494   -0.00250   -0.00786
 67 Mo    0.02192    0.09703    0.07640
 68 Mo   -0.05076   -0.05346    0.20846
 69 O    -0.08402   -0.17194    0.16011
 70 O     0.01488   -0.03436   -0.12006
 71 O    -0.00183   -0.00770   -0.06965
 72 N     0.00169   -0.02902   -0.07473
 73 N    -0.03715   -0.04444    0.10194
 74 O    -0.01146    0.31143   -0.81191
 75 H     0.09372    0.21224   -0.58454

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      3.557841    1.266546   24.748314    ( 0.0000,  0.0000,  0.0000)
  73 N      3.672926    1.125066   25.842718    ( 0.0000,  0.0000,  0.0000)
  74 O      3.455349    4.082036   24.632295    ( 0.0000,  0.0000,  0.0000)
  75 H      2.828457    3.771725   25.318502    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:11:33  -3.08   +inf  -640.894859    3      1      
iter:   2  08:14:02  -3.04  -2.81  -641.936548    3      1      
iter:   3  08:16:26  -3.37  -2.11  -640.874115    3      1      
iter:   4  08:18:35  -4.10  -3.65  -640.873902    3      1      
iter:   5  08:21:04  -4.52  -3.81  -640.873669    3      1      
iter:   6  08:23:42  -4.81  -3.99  -640.873316    3      1      
iter:   7  08:26:10  -5.04  -4.13  -640.873820    2      1      
iter:   8  08:28:38  -5.12  -4.09  -640.872158    2      1      
iter:   9  08:31:06  -5.65  -3.87  -640.873636    2      1      
iter:  10  08:33:22  -5.82  -4.25  -640.873450    2      1      
iter:  11  08:35:32  -6.00  -4.50  -640.873273    2      1      
iter:  12  08:38:10  -6.35  -4.54  -640.873130    2      1      
iter:  13  08:40:37  -6.73  -4.50  -640.873130    2      1      
iter:  14  08:43:04  -6.88  -4.65  -640.873136    2      1      
iter:  15  08:45:32  -6.96  -4.71  -640.873698    2      1      
iter:  16  08:47:41  -7.36  -4.44  -640.873298    2      1      
iter:  17  08:50:15  -7.56  -5.14  -640.873244    2      1      

Converged after 17 iterations.

Dipole moment: (-56.372120, -48.229926, -0.066081) |e|*Ang

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

Kinetic:       +214.395229
Potential:     -425.843985
External:        +0.000000
XC:            -441.805263
Entropy (-ST):   -1.295175
Local:          +13.028363
--------------------------
Free energy:   -641.520831
Extrapolated:  -640.873244

Fermi level: -4.92385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83364    0.06414
  0   319     -4.81680    0.05674
  0   320     -4.79459    0.04787
  0   321     -4.70554    0.02251

  1   318     -5.04534    0.34274
  1   319     -5.02411    0.32514
  1   320     -4.97826    0.28123
  1   321     -4.96757    0.27004



Forces in eV/Ang:
  0 O    -0.00243    0.00135    0.76673
  1 Mo    0.00129   -0.01160   -3.08006
  2 Mo    0.00028    0.00226    2.36716
  3 O     2.47308    0.00097   -0.42593
  4 O    -2.47365    0.00050   -0.42595
  5 O     0.00024    0.00921    2.38658
  6 O    -0.00077    0.00632   -3.04185
  7 Mo    0.00095   -0.17708    0.00842
  8 Mo   -0.00810    0.03986   -0.44945
  9 O     2.60210    0.03145   -0.19608
 10 O    -2.60030    0.03198   -0.19673
 11 O     0.00033    0.00123    2.29859
 12 O    -0.00234   -0.00901   -0.00497
 13 Mo    0.00956   -0.03667   -0.01759
 14 Mo   -0.01307    0.01549    0.00030
 15 O     0.01437    0.00024   -0.01444
 16 O    -0.00162    0.00305   -0.00513
 17 O    -0.01293   -0.04269    0.00950
 18 O     0.00469   -0.01413   -0.00459
 19 Mo   -0.00620   -0.04161   -0.00342
 20 Mo    0.04483   -0.24356   -0.13288
 21 O     0.03136   -0.00447   -0.05393
 22 O    -0.00275    0.02506   -0.01917
 23 O     0.01991    0.03313    0.02748
 24 O     0.00058    0.00195    0.76619
 25 Mo    0.00197   -0.01356   -3.09337
 26 Mo   -0.00015   -0.00295    2.36655
 27 O     2.47702   -0.00027   -0.42870
 28 O    -2.47673   -0.00115   -0.42915
 29 O    -0.00073    0.02867    2.36963
 30 O    -0.00022   -0.01094   -3.01632
 31 Mo    0.00130    0.22945    0.08585
 32 Mo    0.00387   -0.02410   -0.35784
 33 O     2.62833   -0.01897   -0.24346
 34 O    -2.62961   -0.01948   -0.24688
 35 O    -0.00257    0.07376    2.22034
 36 O     0.00233   -0.00167   -0.00970
 37 Mo    0.01269    0.11475    0.10358
 38 Mo   -0.00855   -0.00376   -0.01248
 39 O    -0.01083   -0.01732   -0.00228
 40 O     0.00437   -0.01995    0.00129
 41 O    -0.00021   -0.20249    0.22486
 42 O    -0.00157   -0.01057    0.00444
 43 Mo    0.09070   -0.01848   -0.01949
 44 Mo   -0.00532    0.04829    1.08822
 45 O    -0.24701    0.02297   -0.06532
 46 O     0.06088   -0.02370    0.05617
 47 O     0.02924   -0.02153    0.02048
 48 O     0.00177    0.00554    0.76625
 49 Mo   -0.00289   -0.01475   -3.08912
 50 Mo    0.00017    0.00127    2.35473
 51 O     2.46703    0.00010   -0.42902
 52 O    -2.46698   -0.00037   -0.42846
 53 O     0.00068    0.02558    2.37288
 54 O    -0.00071    0.00934   -3.01100
 55 Mo    0.00402   -0.02635    0.28237
 56 Mo   -0.00122   -0.06588   -0.20096
 57 O     2.61561    0.02534   -0.25705
 58 O    -2.62166    0.02913   -0.26320
 59 O    -0.00216   -0.03769    2.41564
 60 O     0.00910   -0.01430    0.04511
 61 Mo   -0.05012    0.10694   -0.09609
 62 Mo   -0.01121   -0.02231    0.00855
 63 O    -0.00412    0.00636    0.00597
 64 O     0.01756    0.00501    0.00145
 65 O     0.00209   -0.03401    0.02213
 66 O    -0.00551   -0.00193   -0.00826
 67 Mo    0.03083    0.09658    0.07852
 68 Mo   -0.05607   -0.05312    0.20635
 69 O    -0.08889   -0.17934    0.16958
 70 O     0.01332   -0.03098   -0.12117
 71 O    -0.00271   -0.00789   -0.06948
 72 N     0.00586   -0.04081   -0.07168
 73 N    -0.05043   -0.05200    0.07822
 74 O     0.07712    0.33699   -0.86310
 75 H     0.08514    0.21114   -0.59685

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      3.561443    1.266858   24.752567    ( 0.0000,  0.0000,  0.0000)
  73 N      3.681911    1.121955   25.845774    ( 0.0000,  0.0000,  0.0000)
  74 O      3.442401    4.076753   24.636609    ( 0.0000,  0.0000,  0.0000)
  75 H      2.816686    3.767337   25.325613    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:05:15  -3.10   +inf  -640.868033    2      1      
iter:   2  09:07:43  -3.78  -3.32  -640.923513    3      1      
iter:   3  09:10:10  -4.14  -2.63  -640.860521    3      1      
iter:   4  09:12:38  -4.75  -4.07  -640.860657    2      1      
iter:   5  09:14:54  -4.85  -4.05  -640.861207    3      1      
iter:   6  09:17:19  -5.15  -3.86  -640.860034    3      1      
iter:   7  09:20:00  -5.56  -4.25  -640.860675    2      1      
iter:   8  09:22:28  -5.98  -4.22  -640.859989    2      1      
iter:   9  09:24:55  -6.00  -4.35  -640.860194    2      1      
iter:  10  09:27:22  -6.48  -4.64  -640.860171    2      1      
iter:  11  09:29:35  -6.95  -4.65  -640.860116    2      1      
iter:  12  09:31:59  -6.99  -4.64  -640.860398    2      1      
iter:  13  09:34:41  -7.35  -4.72  -640.860197    2      1      
iter:  14  09:37:19  -7.38  -4.90  -640.860439    2      1      
iter:  15  09:39:46  -7.77  -4.75  -640.860287    2      1      

Converged after 15 iterations.

Dipole moment: (-56.371095, -48.236615, -0.065686) |e|*Ang

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

Kinetic:       +214.124489
Potential:     -425.614231
External:        +0.000000
XC:            -441.749360
Entropy (-ST):   -1.295281
Local:          +13.026456
--------------------------
Free energy:   -641.507927
Extrapolated:  -640.860287

Fermi level: -4.92350

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83329    0.06414
  0   319     -4.81636    0.05670
  0   320     -4.79413    0.04783
  0   321     -4.70514    0.02250

  1   318     -5.04491    0.34268
  1   319     -5.02362    0.32502
  1   320     -4.97757    0.28089
  1   321     -4.96714    0.26996



Forces in eV/Ang:
  0 O    -0.00243    0.00136    0.76657
  1 Mo    0.00138   -0.01169   -3.07976
  2 Mo    0.00029    0.00227    2.36698
  3 O     2.47305    0.00095   -0.42588
  4 O    -2.47364    0.00050   -0.42589
  5 O     0.00023    0.00926    2.38715
  6 O    -0.00077    0.00636   -3.04178
  7 Mo    0.00092   -0.17711    0.00854
  8 Mo   -0.00821    0.04004   -0.44917
  9 O     2.60194    0.03144   -0.19573
 10 O    -2.59999    0.03197   -0.19620
 11 O     0.00036    0.00122    2.29840
 12 O    -0.00219   -0.00877   -0.00448
 13 Mo    0.01032   -0.03832   -0.01952
 14 Mo   -0.01332    0.01526    0.00038
 15 O     0.01456    0.00049   -0.01399
 16 O    -0.00162    0.00324   -0.00463
 17 O    -0.01259   -0.04479    0.02006
 18 O     0.00416   -0.01420   -0.00479
 19 Mo   -0.00600   -0.04131   -0.00454
 20 Mo    0.04045   -0.23551   -0.14148
 21 O     0.03006   -0.00189   -0.05143
 22 O    -0.00072    0.02776   -0.01672
 23 O     0.01905    0.03370    0.02770
 24 O     0.00060    0.00193    0.76603
 25 Mo    0.00194   -0.01357   -3.09312
 26 Mo   -0.00017   -0.00293    2.36641
 27 O     2.47699   -0.00027   -0.42864
 28 O    -2.47671   -0.00114   -0.42907
 29 O    -0.00074    0.02861    2.37028
 30 O    -0.00022   -0.01088   -3.01622
 31 Mo    0.00124    0.22948    0.08586
 32 Mo    0.00413   -0.02414   -0.35768
 33 O     2.62816   -0.01880   -0.24297
 34 O    -2.62945   -0.01955   -0.24647
 35 O    -0.00257    0.07379    2.22004
 36 O     0.00262   -0.00207   -0.00886
 37 Mo    0.01040    0.11508    0.10213
 38 Mo   -0.00835   -0.00388   -0.01290
 39 O    -0.01046   -0.01774   -0.00197
 40 O     0.00440   -0.01988    0.00179
 41 O     0.00304   -0.20574    0.24180
 42 O    -0.00206   -0.01119    0.00489
 43 Mo    0.09700   -0.01761   -0.01858
 44 Mo   -0.03980    0.04087    1.12989
 45 O    -0.24968    0.02544   -0.05602
 46 O     0.06132   -0.03180    0.04691
 47 O     0.02921   -0.02213    0.01994
 48 O     0.00172    0.00554    0.76602
 49 Mo   -0.00290   -0.01461   -3.08877
 50 Mo    0.00018    0.00125    2.35458
 51 O     2.46701    0.00009   -0.42894
 52 O    -2.46695   -0.00037   -0.42838
 53 O     0.00065    0.02554    2.37344
 54 O    -0.00073    0.00925   -3.01089
 55 Mo    0.00398   -0.02639    0.28244
 56 Mo   -0.00116   -0.06595   -0.20079
 57 O     2.61530    0.02528   -0.25658
 58 O    -2.62144    0.02904   -0.26278
 59 O    -0.00215   -0.03767    2.41524
 60 O     0.00906   -0.01498    0.04612
 61 Mo   -0.05172    0.11070   -0.09902
 62 Mo   -0.01150   -0.02198    0.00821
 63 O    -0.00391    0.00634    0.00634
 64 O     0.01738    0.00473    0.00209
 65 O     0.00252   -0.03367    0.02216
 66 O    -0.00614   -0.00124   -0.00810
 67 Mo    0.04029    0.09587    0.07814
 68 Mo   -0.06088   -0.05293    0.20485
 69 O    -0.09254   -0.18602    0.17802
 70 O     0.01121   -0.02832   -0.12257
 71 O    -0.00350   -0.00714   -0.06922
 72 N     0.03168   -0.05027   -0.07605
 73 N    -0.02224   -0.05352    0.03342
 74 O     0.04854    0.30135   -0.86062
 75 H     0.10745    0.22183   -0.63940

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      3.568724    1.268741   24.757451    ( 0.0000,  0.0000,  0.0000)
  73 N      3.696406    1.123972   25.849565    ( 0.0000,  0.0000,  0.0000)
  74 O      3.425507    4.071702   24.640075    ( 0.0000,  0.0000,  0.0000)
  75 H      2.801927    3.760196   25.331051    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:01:00  -2.85   +inf  -640.847615    3      1      
iter:   2  10:03:41  -3.60  -3.24  -640.969224    3      1      
iter:   3  10:06:19  -4.03  -2.61  -640.846234    3      1      
iter:   4  10:08:47  -4.52  -3.35  -640.846921    3      1      
iter:   5  10:11:14  -4.92  -3.97  -640.847364    3      1      
iter:   6  10:13:33  -4.81  -3.92  -640.846577    2      1      
iter:   7  10:15:45  -5.15  -4.18  -640.847451    2      1      
iter:   8  10:18:26  -5.44  -4.00  -640.846296    2      1      
iter:   9  10:21:07  -5.70  -4.31  -640.846513    2      1      
iter:  10  10:23:37  -6.14  -4.54  -640.846406    2      1      
iter:  11  10:26:05  -6.60  -4.47  -640.846553    2      1      
iter:  12  10:28:32  -6.73  -4.55  -640.846600    2      1      
iter:  13  10:30:50  -6.97  -4.65  -640.846530    2      1      
iter:  14  10:33:04  -7.07  -4.74  -640.847007    2      1      
iter:  15  10:35:45  -7.23  -4.41  -640.846583    2      1      
iter:  16  10:38:27  -7.45  -5.01  -640.846671    2      1      

Converged after 16 iterations.

Dipole moment: (-56.369338, -48.234744, -0.064611) |e|*Ang

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

Kinetic:       +213.922694
Potential:     -425.439935
External:        +0.000000
XC:            -441.707530
Entropy (-ST):   -1.295377
Local:          +13.025789
--------------------------
Free energy:   -641.494360
Extrapolated:  -640.846671

Fermi level: -4.92264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83259    0.06421
  0   319     -4.81532    0.05662
  0   320     -4.79307    0.04775
  0   321     -4.70433    0.02251

  1   318     -5.04399    0.34263
  1   319     -5.02270    0.32497
  1   320     -4.97642    0.28058
  1   321     -4.96606    0.26973



Forces in eV/Ang:
  0 O    -0.00244    0.00137    0.76695
  1 Mo    0.00148   -0.01178   -3.08032
  2 Mo    0.00031    0.00229    2.36663
  3 O     2.47262    0.00094   -0.42610
  4 O    -2.47324    0.00049   -0.42611
  5 O     0.00022    0.00930    2.38676
  6 O    -0.00077    0.00639   -3.04219
  7 Mo    0.00091   -0.17719    0.00822
  8 Mo   -0.00846    0.04023   -0.44995
  9 O     2.60206    0.03145   -0.19634
 10 O    -2.59991    0.03201   -0.19656
 11 O     0.00040    0.00124    2.29874
 12 O    -0.00217   -0.00840   -0.00432
 13 Mo    0.01118   -0.04022   -0.02176
 14 Mo   -0.01335    0.01501   -0.00110
 15 O     0.01480    0.00076   -0.01440
 16 O    -0.00165    0.00337   -0.00504
 17 O    -0.01329   -0.04685    0.03273
 18 O     0.00360   -0.01452   -0.00520
 19 Mo   -0.00533   -0.04180   -0.00399
 20 Mo    0.03714   -0.22708   -0.15124
 21 O     0.02816    0.00082   -0.04891
 22 O     0.00304    0.03143   -0.01238
 23 O     0.01793    0.03395    0.03031
 24 O     0.00064    0.00193    0.76642
 25 Mo    0.00192   -0.01361   -3.09375
 26 Mo   -0.00018   -0.00293    2.36610
 27 O     2.47657   -0.00028   -0.42885
 28 O    -2.47629   -0.00114   -0.42928
 29 O    -0.00077    0.02858    2.36985
 30 O    -0.00021   -0.01084   -3.01663
 31 Mo    0.00121    0.22951    0.08541
 32 Mo    0.00441   -0.02425   -0.35865
 33 O     2.62824   -0.01868   -0.24340
 34 O    -2.62953   -0.01971   -0.24695
 35 O    -0.00255    0.07384    2.22017
 36 O     0.00286   -0.00249   -0.00806
 37 Mo    0.00798    0.11587    0.10022
 38 Mo   -0.00789   -0.00383   -0.01450
 39 O    -0.00999   -0.01800   -0.00259
 40 O     0.00436   -0.01949    0.00142
 41 O     0.00764   -0.20929    0.25835
 42 O    -0.00271   -0.01113    0.00563
 43 Mo    0.10466   -0.01606   -0.01705
 44 Mo   -0.07934    0.03263    1.16533
 45 O    -0.25269    0.02924   -0.04487
 46 O     0.06140   -0.04379    0.03552
 47 O     0.02680   -0.02233    0.02091
 48 O     0.00169    0.00550    0.76634
 49 Mo   -0.00294   -0.01446   -3.08935
 50 Mo    0.00019    0.00125    2.35426
 51 O     2.46660    0.00009   -0.42917
 52 O    -2.46652   -0.00036   -0.42861
 53 O     0.00063    0.02551    2.37292
 54 O    -0.00074    0.00920   -3.01129
 55 Mo    0.00399   -0.02639    0.28210
 56 Mo   -0.00114   -0.06597   -0.20174
 57 O     2.61525    0.02525   -0.25700
 58 O    -2.62154    0.02901   -0.26327
 59 O    -0.00210   -0.03769    2.41533
 60 O     0.00903   -0.01562    0.04684
 61 Mo   -0.05399    0.11482   -0.10263
 62 Mo   -0.01163   -0.02191    0.00666
 63 O    -0.00367    0.00614    0.00585
 64 O     0.01716    0.00422    0.00198
 65 O     0.00296   -0.03338    0.02306
 66 O    -0.00684   -0.00081   -0.00724
 67 Mo    0.05154    0.09566    0.07869
 68 Mo   -0.06804   -0.05360    0.20352
 69 O    -0.09698   -0.19418    0.18922
 70 O     0.00798   -0.02255   -0.12718
 71 O    -0.00473   -0.00711   -0.06838
 72 N     0.05651   -0.04042   -0.06724
 73 N    -0.02995   -0.05228   -0.00961
 74 O     0.08478    0.32706   -0.90445
 75 H     0.12129    0.23316   -0.67546

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      3.578623    1.269663   24.760833    ( 0.0000,  0.0000,  0.0000)
  73 N      3.711236    1.127920   25.852287    ( 0.0000,  0.0000,  0.0000)
  74 O      3.409743    4.066337   24.643433    ( 0.0000,  0.0000,  0.0000)
  75 H      2.785371    3.752162   25.335001    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:55:05  -2.84   +inf  -640.839755    3      1      
iter:   2  10:57:33  -3.26  -2.95  -641.370669    3      1      
iter:   3  11:00:01  -3.66  -2.27  -640.832746    3      1      
iter:   4  11:02:31  -4.34  -3.76  -640.832865    3      1      
iter:   5  11:04:53  -4.72  -3.85  -640.832726    3      1      
iter:   6  11:07:03  -4.76  -3.78  -640.831930    2      1      
iter:   7  11:09:40  -4.92  -4.10  -640.832480    2      1      
iter:   8  11:12:22  -5.20  -4.09  -640.830768    2      1      
iter:   9  11:15:00  -5.83  -3.80  -640.832237    2      1      
iter:  10  11:17:29  -5.91  -4.33  -640.832068    2      1      
iter:  11  11:19:59  -6.25  -4.44  -640.832007    2      1      
iter:  12  11:22:20  -6.55  -4.44  -640.831878    2      1      
iter:  13  11:24:30  -6.77  -4.52  -640.832128    2      1      
iter:  14  11:27:07  -6.89  -4.68  -640.831772    2      1      
iter:  15  11:29:49  -6.94  -4.48  -640.832346    2      1      
iter:  16  11:32:23  -7.24  -4.49  -640.832295    2      1      
iter:  17  11:34:54  -7.19  -4.60  -640.832050    2      1      
iter:  18  11:37:26  -7.71  -5.09  -640.832111    2      1      

Converged after 18 iterations.

Dipole moment: (-56.367962, -48.230388, -0.064690) |e|*Ang

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

Kinetic:       +213.734732
Potential:     -425.280518
External:        +0.000000
XC:            -441.666168
Entropy (-ST):   -1.295563
Local:          +13.027624
--------------------------
Free energy:   -641.479892
Extrapolated:  -640.832111

Fermi level: -4.92255

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83250    0.06421
  0   319     -4.81514    0.05658
  0   320     -4.79301    0.04776
  0   321     -4.70425    0.02251

  1   318     -5.04377    0.34252
  1   319     -5.02258    0.32494
  1   320     -4.97605    0.28028
  1   321     -4.96577    0.26950



Forces in eV/Ang:
  0 O    -0.00248    0.00139    0.76742
  1 Mo    0.00158   -0.01185   -3.07997
  2 Mo    0.00034    0.00228    2.36716
  3 O     2.47253    0.00094   -0.42617
  4 O    -2.47318    0.00049   -0.42618
  5 O     0.00023    0.00933    2.38695
  6 O    -0.00077    0.00642   -3.04213
  7 Mo    0.00088   -0.17721    0.00799
  8 Mo   -0.00881    0.04042   -0.45052
  9 O     2.60221    0.03145   -0.19690
 10 O    -2.59983    0.03207   -0.19690
 11 O     0.00042    0.00123    2.29860
 12 O    -0.00220   -0.00809   -0.00412
 13 Mo    0.01233   -0.04159   -0.02358
 14 Mo   -0.01335    0.01484   -0.00155
 15 O     0.01485    0.00105   -0.01447
 16 O    -0.00160    0.00344   -0.00517
 17 O    -0.01585   -0.04772    0.04203
 18 O     0.00316   -0.01444   -0.00541
 19 Mo   -0.00447   -0.04138   -0.00499
 20 Mo    0.03786   -0.22564   -0.16312
 21 O     0.02729    0.00177   -0.04912
 22 O     0.00668    0.03504   -0.00759
 23 O     0.01764    0.03381    0.03104
 24 O     0.00068    0.00191    0.76689
 25 Mo    0.00190   -0.01365   -3.09347
 26 Mo   -0.00020   -0.00293    2.36663
 27 O     2.47650   -0.00029   -0.42892
 28 O    -2.47623   -0.00115   -0.42933
 29 O    -0.00080    0.02852    2.36999
 30 O    -0.00019   -0.01083   -3.01657
 31 Mo    0.00116    0.22948    0.08509
 32 Mo    0.00473   -0.02434   -0.35925
 33 O     2.62836   -0.01858   -0.24383
 34 O    -2.62962   -0.01991   -0.24743
 35 O    -0.00254    0.07386    2.21990
 36 O     0.00303   -0.00277   -0.00733
 37 Mo    0.00630    0.11681    0.09834
 38 Mo   -0.00754   -0.00399   -0.01508
 39 O    -0.00969   -0.01838   -0.00283
 40 O     0.00438   -0.01912    0.00136
 41 O     0.01262   -0.21255    0.27189
 42 O    -0.00342   -0.01147    0.00578
 43 Mo    0.11029   -0.01552   -0.01865
 44 Mo   -0.11418    0.02488    1.19422
 45 O    -0.25277    0.03472   -0.03722
 46 O     0.06012   -0.05661    0.02291
 47 O     0.02263   -0.02284    0.02077
 48 O     0.00167    0.00549    0.76673
 49 Mo   -0.00300   -0.01430   -3.08902
 50 Mo    0.00021    0.00126    2.35479
 51 O     2.46655    0.00009   -0.42924
 52 O    -2.46644   -0.00036   -0.42868
 53 O     0.00063    0.02550    2.37303
 54 O    -0.00074    0.00917   -3.01121
 55 Mo    0.00398   -0.02637    0.28187
 56 Mo   -0.00114   -0.06601   -0.20248
 57 O     2.61522    0.02521   -0.25738
 58 O    -2.62167    0.02901   -0.26376
 59 O    -0.00207   -0.03766    2.41508
 60 O     0.00900   -0.01618    0.04754
 61 Mo   -0.05605    0.11840   -0.10604
 62 Mo   -0.01174   -0.02166    0.00590
 63 O    -0.00344    0.00608    0.00554
 64 O     0.01686    0.00386    0.00203
 65 O     0.00340   -0.03345    0.02333
 66 O    -0.00739   -0.00033   -0.00723
 67 Mo    0.06033    0.09566    0.07727
 68 Mo   -0.07476   -0.05293    0.20209
 69 O    -0.10098   -0.20243    0.19987
 70 O     0.00531   -0.01643   -0.13230
 71 O    -0.00597   -0.00647   -0.06845
 72 N     0.01043   -0.04448   -0.12342
 73 N     0.04972   -0.04831    0.07261
 74 O     0.11359    0.32056   -0.91595
 75 H     0.17352    0.26274   -0.74325

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      3.587875    1.270408   24.764067    ( 0.0000,  0.0000,  0.0000)
  73 N      3.726523    1.131673   25.855434    ( 0.0000,  0.0000,  0.0000)
  74 O      3.394621    4.060870   24.647125    ( 0.0000,  0.0000,  0.0000)
  75 H      2.769245    3.744313   25.338682    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:49:02  -2.85   +inf  -640.819970    3      1      
iter:   2  11:51:33  -3.40  -3.04  -641.167794    3      1      
iter:   3  11:53:57  -3.79  -2.37  -640.817952    3      1      
iter:   4  11:56:10  -4.42  -3.72  -640.817745    3      1      
iter:   5  11:58:48  -4.75  -3.85  -640.817263    2      1      
iter:   6  12:01:35  -4.75  -3.85  -640.816494    3      1      
iter:   7  12:04:22  -5.12  -4.11  -640.817088    2      1      
iter:   8  12:07:09  -5.30  -4.25  -640.815656    2      1      
iter:   9  12:09:38  -5.78  -3.77  -640.817238    2      1      
iter:  10  12:12:09  -5.98  -4.35  -640.817059    2      1      
iter:  11  12:14:40  -6.38  -4.37  -640.817175    2      1      
iter:  12  12:17:04  -6.74  -4.46  -640.816886    2      1      
iter:  13  12:19:14  -6.72  -4.68  -640.817032    2      1      
iter:  14  12:21:46  -6.92  -4.80  -640.816775    2      1      
iter:  15  12:24:28  -7.32  -4.67  -640.817004    2      1      
iter:  16  12:27:10  -7.57  -5.00  -640.817015    2      1      

Converged after 16 iterations.

Dipole moment: (-56.366595, -48.226384, -0.065796) |e|*Ang

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

Kinetic:       +213.440616
Potential:     -425.033128
External:        +0.000000
XC:            -441.602110
Entropy (-ST):   -1.295812
Local:          +13.025513
--------------------------
Free energy:   -641.464921
Extrapolated:  -640.817015

Fermi level: -4.92362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83362    0.06423
  0   319     -4.81611    0.05654
  0   320     -4.79411    0.04777
  0   321     -4.70529    0.02250

  1   318     -5.04477    0.34247
  1   319     -5.02369    0.32498
  1   320     -4.97682    0.27998
  1   321     -4.96662    0.26928



Forces in eV/Ang:
  0 O    -0.00251    0.00140    0.76748
  1 Mo    0.00168   -0.01194   -3.08024
  2 Mo    0.00036    0.00229    2.36699
  3 O     2.47264    0.00093   -0.42614
  4 O    -2.47331    0.00048   -0.42615
  5 O     0.00023    0.00934    2.38700
  6 O    -0.00077    0.00643   -3.04222
  7 Mo    0.00084   -0.17726    0.00809
  8 Mo   -0.00907    0.04062   -0.45060
  9 O     2.60240    0.03141   -0.19713
 10 O    -2.59981    0.03207   -0.19692
 11 O     0.00044    0.00124    2.29866
 12 O    -0.00219   -0.00785   -0.00376
 13 Mo    0.01350   -0.04288   -0.02452
 14 Mo   -0.01350    0.01453   -0.00152
 15 O     0.01506    0.00128   -0.01432
 16 O    -0.00170    0.00353   -0.00501
 17 O    -0.01757   -0.04866    0.05185
 18 O     0.00255   -0.01471   -0.00549
 19 Mo   -0.00456   -0.04114   -0.00560
 20 Mo    0.03863   -0.22257   -0.17095
 21 O     0.02677    0.00281   -0.04939
 22 O     0.00983    0.03768   -0.00423
 23 O     0.01676    0.03419    0.03025
 24 O     0.00072    0.00190    0.76696
 25 Mo    0.00189   -0.01368   -3.09379
 26 Mo   -0.00023   -0.00292    2.36648
 27 O     2.47661   -0.00028   -0.42889
 28 O    -2.47634   -0.00114   -0.42929
 29 O    -0.00082    0.02849    2.37006
 30 O    -0.00018   -0.01082   -3.01664
 31 Mo    0.00109    0.22952    0.08509
 32 Mo    0.00503   -0.02442   -0.35947
 33 O     2.62848   -0.01841   -0.24395
 34 O    -2.62971   -0.02001   -0.24760
 35 O    -0.00253    0.07390    2.21983
 36 O     0.00324   -0.00304   -0.00666
 37 Mo    0.00468    0.11760    0.09745
 38 Mo   -0.00711   -0.00402   -0.01519
 39 O    -0.00930   -0.01867   -0.00283
 40 O     0.00430   -0.01885    0.00150
 41 O     0.01643   -0.21576    0.28624
 42 O    -0.00372   -0.01153    0.00612
 43 Mo    0.11615   -0.01510   -0.01859
 44 Mo   -0.15044    0.01590    1.22852
 45 O    -0.25388    0.03892   -0.02918
 46 O     0.05974   -0.06694    0.01155
 47 O     0.02065   -0.02305    0.02023
 48 O     0.00165    0.00547    0.76673
 49 Mo   -0.00305   -0.01415   -3.08926
 50 Mo    0.00022    0.00125    2.35463
 51 O     2.46666    0.00010   -0.42920
 52 O    -2.46654   -0.00036   -0.42865
 53 O     0.00062    0.02547    2.37301
 54 O    -0.00075    0.00916   -3.01129
 55 Mo    0.00395   -0.02639    0.28194
 56 Mo   -0.00112   -0.06606   -0.20277
 57 O     2.61518    0.02515   -0.25747
 58 O    -2.62177    0.02896   -0.26395
 59 O    -0.00204   -0.03766    2.41498
 60 O     0.00895   -0.01672    0.04831
 61 Mo   -0.05793    0.12200   -0.10843
 62 Mo   -0.01191   -0.02141    0.00595
 63 O    -0.00326    0.00594    0.00560
 64 O     0.01664    0.00353    0.00238
 65 O     0.00385   -0.03343    0.02448
 66 O    -0.00797    0.00005   -0.00708
 67 Mo    0.07031    0.09578    0.07756
 68 Mo   -0.08086   -0.05258    0.19988
 69 O    -0.10518   -0.20961    0.20996
 70 O     0.00300   -0.01196   -0.13568
 71 O    -0.00708   -0.00672   -0.06940
 72 N    -0.00188   -0.03839   -0.09635
 73 N    -0.02057   -0.05627    0.03651
 74 O     0.02463    0.30637   -0.90715
 75 H     0.20562    0.27843   -0.79634

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      3.597408    1.271819   24.765175    ( 0.0000,  0.0000,  0.0000)
  73 N      3.740753    1.135235   25.856572    ( 0.0000,  0.0000,  0.0000)
  74 O      3.378661    4.053351   24.650076    ( 0.0000,  0.0000,  0.0000)
  75 H      2.752056    3.735999   25.340664    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:05  -2.84   +inf  -640.805534    3      1      
iter:   2  12:44:47  -3.40  -3.04  -641.154814    3      1      
iter:   3  12:47:29  -3.79  -2.36  -640.802483    3      1      
iter:   4  12:50:10  -4.42  -3.60  -640.802555    3      1      
iter:   5  12:52:52  -4.86  -3.85  -640.802403    3      1      
iter:   6  12:55:32  -4.79  -3.90  -640.801762    2      1      
iter:   7  12:58:01  -4.97  -4.18  -640.802321    2      1      
iter:   8  13:00:31  -5.26  -4.11  -640.800560    2      1      
iter:   9  13:03:01  -5.81  -3.78  -640.801904    2      1      
iter:  10  13:05:12  -5.91  -4.42  -640.801834    2      1      
iter:  11  13:07:31  -6.39  -4.36  -640.801855    2      1      
iter:  12  13:10:14  -6.68  -4.53  -640.801632    2      1      
iter:  13  13:12:57  -6.78  -4.50  -640.802110    2      1      
iter:  14  13:15:40  -6.79  -4.47  -640.801759    2      1      
iter:  15  13:18:19  -7.14  -4.74  -640.801911    2      1      
iter:  16  13:20:48  -7.39  -4.84  -640.801905    2      1      
iter:  17  13:23:19  -7.41  -4.89  -640.801736    2      1      

Converged after 17 iterations.

Dipole moment: (-56.365145, -48.220302, -0.068369) |e|*Ang

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

Kinetic:       +213.212185
Potential:     -424.831838
External:        +0.000000
XC:            -441.558945
Entropy (-ST):   -1.296394
Local:          +13.025060
--------------------------
Free energy:   -641.449933
Extrapolated:  -640.801736

Fermi level: -4.92593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83596    0.06425
  0   319     -4.81844    0.05655
  0   320     -4.79676    0.04790
  0   321     -4.70762    0.02251

  1   318     -5.04705    0.34245
  1   319     -5.02637    0.32530
  1   320     -4.97867    0.27950
  1   321     -4.96866    0.26899



Forces in eV/Ang:
  0 O    -0.00253    0.00141    0.76708
  1 Mo    0.00179   -0.01205   -3.08072
  2 Mo    0.00038    0.00227    2.36658
  3 O     2.47300    0.00093   -0.42633
  4 O    -2.47370    0.00050   -0.42633
  5 O     0.00024    0.00932    2.38743
  6 O    -0.00077    0.00643   -3.04257
  7 Mo    0.00081   -0.17722    0.00886
  8 Mo   -0.00937    0.04086   -0.45005
  9 O     2.60314    0.03140   -0.19662
 10 O    -2.60032    0.03211   -0.19619
 11 O     0.00048    0.00122    2.29932
 12 O    -0.00216   -0.00784   -0.00307
 13 Mo    0.01471   -0.04369   -0.02381
 14 Mo   -0.01353    0.01438   -0.00013
 15 O     0.01507    0.00145   -0.01337
 16 O    -0.00164    0.00349   -0.00412
 17 O    -0.01981   -0.05040    0.05674
 18 O     0.00208   -0.01483   -0.00496
 19 Mo   -0.00333   -0.04105   -0.00434
 20 Mo    0.03831   -0.22087   -0.17667
 21 O     0.02561    0.00217   -0.04888
 22 O     0.01342    0.03996    0.00185
 23 O     0.01757    0.03427    0.03009
 24 O     0.00077    0.00189    0.76655
 25 Mo    0.00186   -0.01373   -3.09437
 26 Mo   -0.00025   -0.00291    2.36607
 27 O     2.47699   -0.00031   -0.42907
 28 O    -2.47673   -0.00117   -0.42946
 29 O    -0.00084    0.02845    2.37048
 30 O    -0.00015   -0.01084   -3.01698
 31 Mo    0.00104    0.22940    0.08577
 32 Mo    0.00534   -0.02452   -0.35892
 33 O     2.62922   -0.01833   -0.24333
 34 O    -2.63042   -0.02023   -0.24704
 35 O    -0.00252    0.07390    2.22067
 36 O     0.00343   -0.00310   -0.00539
 37 Mo    0.00295    0.11797    0.09844
 38 Mo   -0.00677   -0.00406   -0.01359
 39 O    -0.00915   -0.01888   -0.00212
 40 O     0.00450   -0.01835    0.00241
 41 O     0.02091   -0.21859    0.30131
 42 O    -0.00439   -0.01170    0.00610
 43 Mo    0.12218   -0.01533   -0.01740
 44 Mo   -0.18740    0.00564    1.25613
 45 O    -0.25467    0.04489   -0.02163
 46 O     0.05964   -0.07929   -0.00147
 47 O     0.01791   -0.02306    0.02092
 48 O     0.00162    0.00546    0.76625
 49 Mo   -0.00311   -0.01398   -3.08978
 50 Mo    0.00023    0.00126    2.35422
 51 O     2.46708    0.00011   -0.42938
 52 O    -2.46693   -0.00034   -0.42883
 53 O     0.00062    0.02549    2.37339
 54 O    -0.00076    0.00920   -3.01161
 55 Mo    0.00395   -0.02635    0.28271
 56 Mo   -0.00113   -0.06608   -0.20241
 57 O     2.61576    0.02515   -0.25679
 58 O    -2.62252    0.02897   -0.26337
 59 O    -0.00202   -0.03761    2.41567
 60 O     0.00881   -0.01740    0.04952
 61 Mo   -0.05979    0.12577   -0.10983
 62 Mo   -0.01202   -0.02135    0.00755
 63 O    -0.00334    0.00586    0.00620
 64 O     0.01662    0.00318    0.00337
 65 O     0.00431   -0.03395    0.02622
 66 O    -0.00855    0.00042   -0.00715
 67 Mo    0.07956    0.09641    0.07848
 68 Mo   -0.08708   -0.04961    0.19793
 69 O    -0.11024   -0.21742    0.22135
 70 O     0.00200   -0.00691   -0.13735
 71 O    -0.00788   -0.00714   -0.06937
 72 N     0.02505   -0.03164   -0.04796
 73 N    -0.01298   -0.04969   -0.02697
 74 O     0.10406    0.32817   -0.90520
 75 H     0.21468    0.28410   -0.82070

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                 NO                
          OMo       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      3.615962    1.276876   24.760759    ( 0.0000,  0.0000,  0.0000)
  73 N      3.763895    1.149980   25.853372    ( 0.0000,  0.0000,  0.0000)
  74 O      3.359870    4.042064   24.649794    ( 0.0000,  0.0000,  0.0000)
  75 H      2.725823    3.720733   25.333902    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:36:13  -2.45   +inf  -640.799441    3      1      
iter:   2  13:38:41  -3.31  -3.17  -640.864934    3      1      
iter:   3  13:41:10  -3.81  -2.58  -640.790852    3      1      
iter:   4  13:43:38  -4.28  -3.66  -640.791081    2      1      
iter:   5  13:45:49  -4.20  -3.65  -640.788431    3      1      
iter:   6  13:48:00  -4.40  -3.76  -640.788956    3      1      
iter:   7  13:50:41  -4.75  -3.70  -640.791192    3      1      
iter:   8  13:53:22  -5.17  -3.59  -640.787556    3      1      
iter:   9  13:56:04  -5.35  -3.88  -640.788388    2      1      
iter:  10  13:58:45  -5.51  -4.26  -640.788264    2      1      
iter:  11  14:01:27  -6.05  -4.36  -640.787915    2      1      
iter:  12  14:03:58  -6.18  -4.20  -640.788746    2      1      
iter:  13  14:06:26  -6.17  -4.23  -640.788854    3      1      
iter:  14  14:08:54  -6.61  -4.22  -640.788181    2      1      
iter:  15  14:11:07  -6.89  -4.46  -640.788492    2      1      
iter:  16  14:13:16  -6.64  -4.64  -640.788455    2      1      
iter:  17  14:15:55  -7.08  -4.79  -640.788377    2      1      
iter:  18  14:18:36  -7.43  -5.07  -640.788408    2      1      

Converged after 18 iterations.

Dipole moment: (-56.364047, -48.192885, -0.071353) |e|*Ang

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

Kinetic:       +213.096044
Potential:     -424.719886
External:        +0.000000
XC:            -441.541316
Entropy (-ST):   -1.296546
Local:          +13.025023
--------------------------
Free energy:   -641.436681
Extrapolated:  -640.788408

Fermi level: -4.92903

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.83908    0.06425
  0   319     -4.82129    0.05644
  0   320     -4.79954    0.04778
  0   321     -4.71070    0.02250

  1   318     -5.05006    0.34238
  1   319     -5.02911    0.32499
  1   320     -4.98157    0.27929
  1   321     -4.97165    0.26887



Forces in eV/Ang:
  0 O    -0.00261    0.00145    0.76728
  1 Mo    0.00192   -0.01220   -3.08039
  2 Mo    0.00042    0.00228    2.36659
  3 O     2.47270    0.00092   -0.42606
  4 O    -2.47345    0.00048   -0.42605
  5 O     0.00027    0.00939    2.38714
  6 O    -0.00076    0.00644   -3.04240
  7 Mo    0.00075   -0.17726    0.00896
  8 Mo   -0.00997    0.04100   -0.44960
  9 O     2.60280    0.03134   -0.19664
 10 O    -2.59963    0.03219   -0.19592
 11 O     0.00049    0.00123    2.29929
 12 O    -0.00231   -0.00752   -0.00342
 13 Mo    0.01685   -0.04261   -0.02396
 14 Mo   -0.01353    0.01415   -0.00089
 15 O     0.01511    0.00176   -0.01331
 16 O    -0.00171    0.00333   -0.00423
 17 O    -0.02608   -0.05199    0.04907
 18 O     0.00147   -0.01502   -0.00494
 19 Mo   -0.00396   -0.04108   -0.00553
 20 Mo    0.04903   -0.22451   -0.18130
 21 O     0.03057   -0.00171   -0.05623
 22 O     0.01424    0.04102    0.00443
 23 O     0.01673    0.03608    0.03161
 24 O     0.00084    0.00184    0.76676
 25 Mo    0.00186   -0.01365   -3.09414
 26 Mo   -0.00028   -0.00290    2.36606
 27 O     2.47669   -0.00030   -0.42881
 28 O    -2.47643   -0.00116   -0.42918
 29 O    -0.00088    0.02838    2.37019
 30 O    -0.00011   -0.01079   -3.01686
 31 Mo    0.00093    0.22940    0.08578
 32 Mo    0.00581   -0.02458   -0.35842
 33 O     2.62884   -0.01818   -0.24319
 34 O    -2.62994   -0.02050   -0.24695
 35 O    -0.00251    0.07398    2.22058
 36 O     0.00364   -0.00298   -0.00571
 37 Mo    0.00185    0.11795    0.09855
 38 Mo   -0.00614   -0.00412   -0.01482
 39 O    -0.00874   -0.01931   -0.00228
 40 O     0.00431   -0.01766    0.00235
 41 O     0.02672   -0.22028    0.30775
 42 O    -0.00472   -0.01150    0.00658
 43 Mo    0.12615   -0.01456   -0.01875
 44 Mo   -0.22728   -0.01103    1.26133
 45 O    -0.25086    0.05324   -0.01822
 46 O     0.05755   -0.09375   -0.01858
 47 O     0.01545   -0.02607    0.02440
 48 O     0.00162    0.00545    0.76636
 49 Mo   -0.00324   -0.01385   -3.08940
 50 Mo    0.00024    0.00126    2.35424
 51 O     2.46681    0.00011   -0.42911
 52 O    -2.46663   -0.00036   -0.42857
 53 O     0.00063    0.02544    2.37316
 54 O    -0.00076    0.00916   -3.01149
 55 Mo    0.00392   -0.02638    0.28285
 56 Mo   -0.00114   -0.06612   -0.20208
 57 O     2.61512    0.02512   -0.25657
 58 O    -2.62216    0.02901   -0.26337
 59 O    -0.00198   -0.03765    2.41545
 60 O     0.00883   -0.01839    0.04966
 61 Mo   -0.06264    0.12910   -0.11457
 62 Mo   -0.01204   -0.02108    0.00666
 63 O    -0.00295    0.00569    0.00646
 64 O     0.01599    0.00268    0.00399
 65 O     0.00485   -0.03547    0.02614
 66 O    -0.00899    0.00006   -0.00685
 67 Mo    0.08962    0.09826    0.07436
 68 Mo   -0.09421   -0.04290    0.19673
 69 O    -0.11457   -0.22732    0.23471
 70 O    -0.00057   -0.00278   -0.13967
 71 O    -0.00934   -0.00660   -0.06931
 72 N    -0.00373   -0.02182    0.05137
 73 N    -0.03747   -0.04299   -0.07914
 74 O     0.11656    0.35515   -0.86032
 75 H     0.26812    0.31418   -0.87266

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H N                
          OMo       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      3.629373    1.278329   24.758295    ( 0.0000,  0.0000,  0.0000)
  73 N      3.779835    1.157623   25.851483    ( 0.0000,  0.0000,  0.0000)
  74 O      3.345508    4.032518   24.652807    ( 0.0000,  0.0000,  0.0000)
  75 H      2.704770    3.709458   25.330435    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:35:51  -2.73   +inf  -640.779311    3      1      
iter:   2  14:38:07  -3.28  -2.99  -641.210250    3      1      
iter:   3  14:40:48  -3.70  -2.31  -640.773458    3      1      
iter:   4  14:43:29  -4.31  -3.52  -640.773879    3      1      
iter:   5  14:46:10  -4.75  -3.75  -640.773799    3      1      
iter:   6  14:48:52  -4.61  -3.80  -640.772907    3      1      
iter:   7  14:51:33  -4.75  -4.04  -640.773642    2      1      
iter:   8  14:54:13  -5.14  -3.96  -640.771721    3      1      
iter:   9  14:56:41  -5.67  -3.87  -640.772960    2      1      
iter:  10  14:59:09  -5.87  -4.32  -640.772725    2      1      
iter:  11  15:01:38  -6.35  -4.34  -640.772700    2      1      
iter:  12  15:03:50  -6.47  -4.42  -640.772469    2      1      
iter:  13  15:05:59  -6.51  -4.37  -640.772952    2      1      
iter:  14  15:08:35  -6.69  -4.54  -640.772553    2      1      
iter:  15  15:11:17  -6.92  -4.48  -640.772935    2      1      
iter:  16  15:13:58  -7.14  -4.67  -640.772931    2      1      
iter:  17  15:16:40  -7.21  -4.71  -640.772733    2      1      
iter:  18  15:19:21  -7.55  -5.07  -640.772864    2      1      

Converged after 18 iterations.

Dipole moment: (-56.363113, -48.180766, -0.076689) |e|*Ang

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

Kinetic:       +212.975984
Potential:     -424.608102
External:        +0.000000
XC:            -441.517888
Entropy (-ST):   -1.296740
Local:          +13.025511
--------------------------
Free energy:   -641.421234
Extrapolated:  -640.772864

Fermi level: -4.93415

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.84416    0.06423
  0   319     -4.82635    0.05642
  0   320     -4.80457    0.04775
  0   321     -4.71580    0.02250

  1   318     -5.05514    0.34234
  1   319     -5.03408    0.32485
  1   320     -4.98644    0.27903
  1   321     -4.97678    0.26888



Forces in eV/Ang:
  0 O    -0.00266    0.00146    0.76794
  1 Mo    0.00203   -0.01231   -3.08054
  2 Mo    0.00044    0.00228    2.36696
  3 O     2.47236    0.00091   -0.42616
  4 O    -2.47314    0.00047   -0.42615
  5 O     0.00030    0.00944    2.38693
  6 O    -0.00075    0.00647   -3.04229
  7 Mo    0.00071   -0.17726    0.00839
  8 Mo   -0.01042    0.04117   -0.45039
  9 O     2.60264    0.03130   -0.19729
 10 O    -2.59920    0.03225   -0.19636
 11 O     0.00051    0.00122    2.29888
 12 O    -0.00235   -0.00741   -0.00382
 13 Mo    0.01850   -0.04234   -0.02506
 14 Mo   -0.01355    0.01409   -0.00201
 15 O     0.01512    0.00204   -0.01413
 16 O    -0.00178    0.00328   -0.00513
 17 O    -0.03074   -0.05278    0.04714
 18 O     0.00104   -0.01508   -0.00503
 19 Mo   -0.00324   -0.04137   -0.00637
 20 Mo    0.05531   -0.22956   -0.18979
 21 O     0.03299   -0.00451   -0.06216
 22 O     0.01559    0.04272    0.00759
 23 O     0.01811    0.03582    0.03162
 24 O     0.00089    0.00182    0.76740
 25 Mo    0.00185   -0.01365   -3.09432
 26 Mo   -0.00031   -0.00289    2.36642
 27 O     2.47636   -0.00030   -0.42891
 28 O    -2.47611   -0.00116   -0.42926
 29 O    -0.00090    0.02832    2.36995
 30 O    -0.00008   -0.01078   -3.01670
 31 Mo    0.00083    0.22939    0.08514
 32 Mo    0.00619   -0.02467   -0.35924
 33 O     2.62863   -0.01805   -0.24373
 34 O    -2.62966   -0.02070   -0.24754
 35 O    -0.00251    0.07405    2.21993
 36 O     0.00379   -0.00290   -0.00591
 37 Mo    0.00100    0.11847    0.09798
 38 Mo   -0.00578   -0.00423   -0.01620
 39 O    -0.00858   -0.01979   -0.00323
 40 O     0.00439   -0.01730    0.00150
 41 O     0.03090   -0.22256    0.31799
 42 O    -0.00513   -0.01175    0.00649
 43 Mo    0.12954   -0.01419   -0.02149
 44 Mo   -0.25992   -0.02299    1.28210
 45 O    -0.24831    0.06053   -0.01670
 46 O     0.05637   -0.10576   -0.03421
 47 O     0.01266   -0.02689    0.02486
 48 O     0.00161    0.00546    0.76693
 49 Mo   -0.00333   -0.01370   -3.08951
 50 Mo    0.00025    0.00127    2.35459
 51 O     2.46650    0.00012   -0.42921
 52 O    -2.46629   -0.00036   -0.42868
 53 O     0.00064    0.02541    2.37296
 54 O    -0.00075    0.00911   -3.01135
 55 Mo    0.00390   -0.02639    0.28230
 56 Mo   -0.00115   -0.06614   -0.20305
 57 O     2.61475    0.02506   -0.25704
 58 O    -2.62200    0.02901   -0.26400
 59 O    -0.00197   -0.03767    2.41487
 60 O     0.00876   -0.01902    0.04971
 61 Mo   -0.06449    0.13203   -0.11810
 62 Mo   -0.01211   -0.02095    0.00543
 63 O    -0.00292    0.00567    0.00553
 64 O     0.01579    0.00243    0.00343
 65 O     0.00530   -0.03656    0.02578
 66 O    -0.00940    0.00005   -0.00704
 67 Mo    0.09690    0.10006    0.07260
 68 Mo   -0.09958   -0.03839    0.19640
 69 O    -0.11857   -0.23586    0.24500
 70 O    -0.00108   -0.00033   -0.14037
 71 O    -0.01011   -0.00605   -0.06958
 72 N     0.02042   -0.02676    0.04976
 73 N    -0.01718   -0.06818   -0.13050
 74 O     0.12568    0.34115   -0.87832
 75 H     0.28068    0.32229   -0.88409

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H N                
          OMo       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      3.643036    1.278337   24.753110    ( 0.0000,  0.0000,  0.0000)
  73 N      3.793955    1.163958   25.847044    ( 0.0000,  0.0000,  0.0000)
  74 O      3.333714    4.021335   24.655963    ( 0.0000,  0.0000,  0.0000)
  75 H      2.683348    3.697977   25.324955    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:31:44  -2.73   +inf  -640.796366    3      1      
iter:   2  15:34:25  -2.87  -2.72  -642.178801    3      1      
iter:   3  15:37:05  -3.26  -2.04  -640.757532    3      1      
iter:   4  15:39:46  -3.98  -3.48  -640.759405    3      1      
iter:   5  15:42:26  -4.42  -3.60  -640.758472    3      1      
iter:   6  15:45:06  -4.63  -3.76  -640.757879    2      1      
iter:   7  15:47:42  -4.71  -3.92  -640.758502    2      1      
iter:   8  15:50:10  -4.75  -3.86  -640.755940    2      1      
iter:   9  15:52:37  -5.33  -3.67  -640.757745    2      1      
iter:  10  15:55:06  -5.68  -4.15  -640.757619    3      1      
iter:  11  15:57:34  -5.89  -4.13  -640.757409    2      1      
iter:  12  15:59:48  -6.12  -4.35  -640.757181    2      1      
iter:  13  16:01:57  -6.41  -4.38  -640.757468    2      1      
iter:  14  16:04:29  -6.42  -4.62  -640.757049    2      1      
iter:  15  16:07:10  -6.65  -4.35  -640.757667    2      1      
iter:  16  16:09:51  -7.05  -4.51  -640.757698    2      1      
iter:  17  16:12:32  -7.07  -4.50  -640.757445    2      1      
iter:  18  16:15:13  -7.29  -4.70  -640.757529    2      1      
iter:  19  16:17:54  -7.45  -4.86  -640.757463    2      1      

Converged after 19 iterations.

Dipole moment: (-56.362864, -48.170863, -0.084486) |e|*Ang

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

Kinetic:       +212.917165
Potential:     -424.544565
External:        +0.000000
XC:            -441.506265
Entropy (-ST):   -1.297145
Local:          +13.024774
--------------------------
Free energy:   -641.406035
Extrapolated:  -640.757463

Fermi level: -4.94157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.85165    0.06427
  0   319     -4.83388    0.05646
  0   320     -4.81204    0.04777
  0   321     -4.72320    0.02249

  1   318     -5.06268    0.34244
  1   319     -5.04167    0.32500
  1   320     -4.99353    0.27869
  1   321     -4.98427    0.26895



Forces in eV/Ang:
  0 O    -0.00272    0.00150    0.76840
  1 Mo    0.00213   -0.01244   -3.08079
  2 Mo    0.00046    0.00229    2.36686
  3 O     2.47237    0.00090   -0.42617
  4 O    -2.47318    0.00047   -0.42615
  5 O     0.00033    0.00945    2.38687
  6 O    -0.00074    0.00645   -3.04277
  7 Mo    0.00066   -0.17725    0.00845
  8 Mo   -0.01089    0.04138   -0.45039
  9 O     2.60301    0.03121   -0.19719
 10 O    -2.59931    0.03228   -0.19607
 11 O     0.00051    0.00121    2.29930
 12 O    -0.00245   -0.00750   -0.00350
 13 Mo    0.02031   -0.04128   -0.02387
 14 Mo   -0.01356    0.01409   -0.00144
 15 O     0.01515    0.00229   -0.01379
 16 O    -0.00196    0.00316   -0.00494
 17 O    -0.03612   -0.05338    0.04045
 18 O     0.00060   -0.01536   -0.00477
 19 Mo   -0.00357   -0.04211   -0.00530
 20 Mo    0.06475   -0.23743   -0.19562
 21 O     0.03616   -0.00864   -0.06815
 22 O     0.01664    0.04280    0.01086
 23 O     0.01828    0.03655    0.03080
 24 O     0.00095    0.00180    0.76785
 25 Mo    0.00184   -0.01363   -3.09462
 26 Mo   -0.00034   -0.00287    2.36631
 27 O     2.47635   -0.00029   -0.42892
 28 O    -2.47611   -0.00115   -0.42925
 29 O    -0.00092    0.02828    2.36989
 30 O    -0.00004   -0.01077   -3.01713
 31 Mo    0.00073    0.22938    0.08515
 32 Mo    0.00658   -0.02473   -0.35917
 33 O     2.62897   -0.01791   -0.24360
 34 O    -2.62991   -0.02090   -0.24745
 35 O    -0.00251    0.07406    2.22035
 36 O     0.00395   -0.00266   -0.00533
 37 Mo    0.00054    0.11902    0.09947
 38 Mo   -0.00535   -0.00423   -0.01570
 39 O    -0.00833   -0.02030   -0.00296
 40 O     0.00431   -0.01694    0.00178
 41 O     0.03417   -0.22413    0.32464
 42 O    -0.00522   -0.01168    0.00661
 43 Mo    0.13062   -0.01395   -0.02095
 44 Mo   -0.28710   -0.03696    1.30501
 45 O    -0.24584    0.06746   -0.01443
 46 O     0.05714   -0.11505   -0.04582
 47 O     0.01111   -0.02745    0.02528
 48 O     0.00160    0.00545    0.76731
 49 Mo   -0.00343   -0.01356   -3.08973
 50 Mo    0.00026    0.00125    2.35447
 51 O     2.46653    0.00012   -0.42922
 52 O    -2.46628   -0.00037   -0.42869
 53 O     0.00066    0.02540    2.37297
 54 O    -0.00074    0.00909   -3.01181
 55 Mo    0.00388   -0.02640    0.28230
 56 Mo   -0.00118   -0.06619   -0.20328
 57 O     2.61490    0.02502   -0.25683
 58 O    -2.62237    0.02903   -0.26397
 59 O    -0.00197   -0.03764    2.41519
 60 O     0.00865   -0.01959    0.05047
 61 Mo   -0.06622    0.13444   -0.11955
 62 Mo   -0.01209   -0.02096    0.00629
 63 O    -0.00278    0.00574    0.00589
 64 O     0.01539    0.00230    0.00410
 65 O     0.00565   -0.03802    0.02653
 66 O    -0.00960   -0.00022   -0.00726
 67 Mo    0.10281    0.10193    0.07345
 68 Mo   -0.10367   -0.03231    0.19594
 69 O    -0.12288   -0.24350    0.25552
 70 O     0.00015   -0.00082   -0.13681
 71 O    -0.01100   -0.00684   -0.07084
 72 N    -0.05572   -0.05382    0.09568
 73 N     0.01271   -0.05650   -0.16065
 74 O     0.14842    0.41185   -0.89622
 75 H     0.30230    0.33478   -0.89487

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H N                
          OMo       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      3.656380    1.276869   24.744767    ( 0.0000,  0.0000,  0.0000)
  73 N      3.808496    1.171532   25.839345    ( 0.0000,  0.0000,  0.0000)
  74 O      3.324311    4.009557   24.659727    ( 0.0000,  0.0000,  0.0000)
  75 H      2.660013    3.683994   25.315057    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:27:38  -2.67   +inf  -640.754877    3      1      
iter:   2  16:29:48  -3.12  -2.91  -641.377315    3      1      
iter:   3  16:32:08  -3.50  -2.23  -640.743038    3      1      
iter:   4  16:34:48  -4.13  -3.52  -640.744106    3      1      
iter:   5  16:37:29  -4.54  -3.65  -640.743956    3      1      
iter:   6  16:40:09  -4.50  -3.69  -640.742971    3      1      
iter:   7  16:42:49  -4.61  -3.90  -640.743699    2      1      
iter:   8  16:45:29  -4.96  -3.83  -640.741306    3      1      
iter:   9  16:48:10  -5.47  -3.80  -640.742705    2      1      
iter:  10  16:50:38  -5.68  -4.25  -640.742335    3      1      
iter:  11  16:53:06  -6.13  -4.26  -640.742193    2      1      
iter:  12  16:55:34  -6.20  -4.23  -640.742046    2      1      
iter:  13  16:57:52  -6.27  -4.26  -640.742579    2      1      
iter:  14  17:00:01  -6.61  -4.59  -640.742153    2      1      
iter:  15  17:02:22  -6.72  -4.37  -640.742682    2      1      
iter:  16  17:05:03  -7.02  -4.64  -640.742643    2      1      
iter:  17  17:07:44  -7.25  -4.73  -640.742463    2      1      
iter:  18  17:10:25  -7.36  -5.16  -640.742456    2      1      
iter:  19  17:13:06  -7.91  -5.20  -640.742442    2      1      

Converged after 19 iterations.

Dipole moment: (-56.363202, -48.160433, -0.095760) |e|*Ang

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

Kinetic:       +212.936021
Potential:     -424.549212
External:        +0.000000
XC:            -441.507209
Entropy (-ST):   -1.297609
Local:          +13.026763
--------------------------
Free energy:   -641.391246
Extrapolated:  -640.742442

Fermi level: -4.95216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.86202    0.06417
  0   319     -4.84465    0.05654
  0   320     -4.82291    0.04787
  0   321     -4.73375    0.02249

  1   318     -5.07329    0.34245
  1   319     -5.05231    0.32504
  1   320     -5.00386    0.27842
  1   321     -4.99504    0.26915



Forces in eV/Ang:
  0 O    -0.00280    0.00152    0.76840
  1 Mo    0.00223   -0.01255   -3.08057
  2 Mo    0.00049    0.00227    2.36750
  3 O     2.47288    0.00090   -0.42590
  4 O    -2.47371    0.00046   -0.42587
  5 O     0.00037    0.00945    2.38698
  6 O    -0.00073    0.00640   -3.04238
  7 Mo    0.00062   -0.17722    0.00881
  8 Mo   -0.01134    0.04150   -0.44988
  9 O     2.60297    0.03111   -0.19709
 10 O    -2.59903    0.03231   -0.19580
 11 O     0.00051    0.00118    2.29905
 12 O    -0.00256   -0.00768   -0.00343
 13 Mo    0.02209   -0.03913   -0.02212
 14 Mo   -0.01358    0.01417   -0.00089
 15 O     0.01491    0.00242   -0.01398
 16 O    -0.00190    0.00291   -0.00524
 17 O    -0.04166   -0.05272    0.02784
 18 O     0.00026   -0.01563   -0.00453
 19 Mo   -0.00383   -0.04168   -0.00584
 20 Mo    0.07340   -0.25197   -0.20516
 21 O     0.04165   -0.01503   -0.07811
 22 O     0.01586    0.04168    0.01153
 23 O     0.01955    0.03720    0.02841
 24 O     0.00101    0.00175    0.76782
 25 Mo    0.00184   -0.01360   -3.09442
 26 Mo   -0.00037   -0.00285    2.36693
 27 O     2.47685   -0.00029   -0.42866
 28 O    -2.47660   -0.00117   -0.42897
 29 O    -0.00094    0.02820    2.36999
 30 O    -0.00000   -0.01083   -3.01661
 31 Mo    0.00063    0.22940    0.08557
 32 Mo    0.00694   -0.02478   -0.35853
 33 O     2.62890   -0.01780   -0.24346
 34 O    -2.62974   -0.02108   -0.24734
 35 O    -0.00250    0.07411    2.22015
 36 O     0.00405   -0.00222   -0.00538
 37 Mo    0.00060    0.12007    0.10149
 38 Mo   -0.00499   -0.00432   -0.01515
 39 O    -0.00844   -0.02070   -0.00318
 40 O     0.00452   -0.01655    0.00154
 41 O     0.03708   -0.22531    0.32607
 42 O    -0.00524   -0.01177    0.00605
 43 Mo    0.12985   -0.01494   -0.02239
 44 Mo   -0.30709   -0.05114    1.32646
 45 O    -0.24161    0.07551   -0.01544
 46 O     0.05722   -0.12178   -0.05635
 47 O     0.00965   -0.02856    0.02657
 48 O     0.00161    0.00547    0.76723
 49 Mo   -0.00354   -0.01343   -3.08944
 50 Mo    0.00027    0.00125    2.35509
 51 O     2.46706    0.00013   -0.42894
 52 O    -2.46679   -0.00037   -0.42842
 53 O     0.00068    0.02541    2.37325
 54 O    -0.00073    0.00917   -3.01138
 55 Mo    0.00388   -0.02645    0.28277
 56 Mo   -0.00121   -0.06618   -0.20300
 57 O     2.61463    0.02499   -0.25659
 58 O    -2.62233    0.02909   -0.26390
 59 O    -0.00197   -0.03764    2.41493
 60 O     0.00860   -0.01999    0.05080
 61 Mo   -0.06788    0.13563   -0.12048
 62 Mo   -0.01206   -0.02088    0.00733
 63 O    -0.00320    0.00585    0.00569
 64 O     0.01557    0.00221    0.00417
 65 O     0.00598   -0.04013    0.02683
 66 O    -0.00977   -0.00072   -0.00819
 67 Mo    0.10667    0.10402    0.07367
 68 Mo   -0.10697   -0.02572    0.19498
 69 O    -0.12703   -0.25118    0.26565
 70 O     0.00262   -0.00317   -0.13213
 71 O    -0.01165   -0.00717   -0.07290
 72 N    -0.08304   -0.00143    0.14900
 73 N    -0.03338   -0.07568   -0.09214
 74 O     0.13449    0.43521   -0.89968
 75 H     0.33947    0.36114   -0.90145

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H N                
          OMo       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      3.667115    1.275213   24.736440    ( 0.0000,  0.0000,  0.0000)
  73 N      3.820421    1.178783   25.831323    ( 0.0000,  0.0000,  0.0000)
  74 O      3.318531    4.000253   24.664431    ( 0.0000,  0.0000,  0.0000)
  75 H      2.638914    3.667995   25.300546    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:18:44  -2.73   +inf  -640.736041    3      1      
iter:   2  17:21:11  -3.50  -3.20  -640.782208    3      1      
iter:   3  17:23:39  -3.93  -2.82  -640.736219    3      1      
iter:   4  17:26:06  -4.39  -2.98  -640.732091    3      1      
iter:   5  17:28:16  -4.68  -3.79  -640.733118    3      1      
iter:   6  17:30:25  -4.54  -3.69  -640.731161    3      1      
iter:   7  17:32:56  -4.80  -3.97  -640.732446    2      1      
iter:   8  17:35:37  -5.13  -3.79  -640.730758    3      1      
iter:   9  17:38:17  -5.37  -4.24  -640.730596    3      1      
iter:  10  17:40:58  -6.14  -4.21  -640.731387    3      1      
iter:  11  17:43:38  -6.07  -4.12  -640.730355    3      1      
iter:  12  17:46:06  -6.19  -4.17  -640.730732    2      1      
iter:  13  17:48:33  -6.46  -4.49  -640.730666    2      1      
iter:  14  17:51:01  -6.69  -4.48  -640.731093    2      1      
iter:  15  17:53:11  -6.83  -4.57  -640.731096    2      1      
iter:  16  17:55:20  -7.04  -4.60  -640.730926    2      1      
iter:  17  17:57:38  -7.53  -5.09  -640.730882    2      1      

Converged after 17 iterations.

Dipole moment: (-56.363651, -48.151845, -0.110103) |e|*Ang

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

Kinetic:       +213.031240
Potential:     -424.618245
External:        +0.000000
XC:            -441.521396
Entropy (-ST):   -1.297680
Local:          +13.026359
--------------------------
Free energy:   -641.379722
Extrapolated:  -640.730882

Fermi level: -4.96620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.87610    0.06419
  0   319     -4.85883    0.05660
  0   320     -4.83684    0.04783
  0   321     -4.74771    0.02247

  1   318     -5.08751    0.34260
  1   319     -5.06629    0.32500
  1   320     -5.01797    0.27849
  1   321     -5.00935    0.26944



Forces in eV/Ang:
  0 O    -0.00288    0.00156    0.76869
  1 Mo    0.00229   -0.01263   -3.08138
  2 Mo    0.00050    0.00227    2.36678
  3 O     2.47252    0.00091   -0.42585
  4 O    -2.47338    0.00045   -0.42581
  5 O     0.00040    0.00945    2.38691
  6 O    -0.00073    0.00635   -3.04267
  7 Mo    0.00060   -0.17726    0.00922
  8 Mo   -0.01174    0.04153   -0.44955
  9 O     2.60300    0.03102   -0.19677
 10 O    -2.59889    0.03234   -0.19536
 11 O     0.00050    0.00116    2.29935
 12 O    -0.00274   -0.00801   -0.00327
 13 Mo    0.02337   -0.03691   -0.02046
 14 Mo   -0.01356    0.01439   -0.00061
 15 O     0.01479    0.00254   -0.01383
 16 O    -0.00195    0.00274   -0.00521
 17 O    -0.04613   -0.05175    0.01331
 18 O     0.00009   -0.01588   -0.00448
 19 Mo   -0.00457   -0.04236   -0.00434
 20 Mo    0.08335   -0.26396   -0.21021
 21 O     0.04670   -0.02033   -0.08705
 22 O     0.01496    0.04037    0.01137
 23 O     0.02026    0.03802    0.02693
 24 O     0.00106    0.00173    0.76808
 25 Mo    0.00186   -0.01357   -3.09526
 26 Mo   -0.00040   -0.00285    2.36618
 27 O     2.47648   -0.00028   -0.42862
 28 O    -2.47623   -0.00117   -0.42893
 29 O    -0.00096    0.02815    2.36986
 30 O     0.00002   -0.01085   -3.01682
 31 Mo    0.00055    0.22947    0.08602
 32 Mo    0.00723   -0.02478   -0.35803
 33 O     2.62894   -0.01776   -0.24315
 34 O    -2.62968   -0.02120   -0.24703
 35 O    -0.00250    0.07416    2.22059
 36 O     0.00409   -0.00179   -0.00514
 37 Mo    0.00140    0.12167    0.10373
 38 Mo   -0.00474   -0.00432   -0.01524
 39 O    -0.00853   -0.02114   -0.00302
 40 O     0.00452   -0.01639    0.00164
 41 O     0.03816   -0.22588    0.32041
 42 O    -0.00506   -0.01182    0.00586
 43 Mo    0.12784   -0.01516   -0.02222
 44 Mo   -0.31754   -0.06780    1.35027
 45 O    -0.23875    0.08166   -0.01629
 46 O     0.05801   -0.12329   -0.05823
 47 O     0.01032   -0.02988    0.02651
 48 O     0.00164    0.00548    0.76747
 49 Mo   -0.00366   -0.01335   -3.09020
 50 Mo    0.00028    0.00125    2.35436
 51 O     2.46671    0.00015   -0.42890
 52 O    -2.46643   -0.00038   -0.42838
 53 O     0.00071    0.02540    2.37334
 54 O    -0.00073    0.00918   -3.01164
 55 Mo    0.00387   -0.02646    0.28330
 56 Mo   -0.00123   -0.06616   -0.20275
 57 O     2.61452    0.02495   -0.25618
 58 O    -2.62241    0.02918   -0.26364
 59 O    -0.00197   -0.03765    2.41533
 60 O     0.00865   -0.02006    0.05113
 61 Mo   -0.06915    0.13548   -0.12061
 62 Mo   -0.01197   -0.02105    0.00750
 63 O    -0.00342    0.00603    0.00605
 64 O     0.01564    0.00223    0.00463
 65 O     0.00613   -0.04199    0.02697
 66 O    -0.00982   -0.00123   -0.00844
 67 Mo    0.10914    0.10711    0.07551
 68 Mo   -0.10919   -0.01959    0.19588
 69 O    -0.12984   -0.25737    0.27434
 70 O     0.00500   -0.00698   -0.12742
 71 O    -0.01223   -0.00768   -0.07514
 72 N    -0.08797    0.01185    0.11382
 73 N    -0.02261   -0.10391   -0.05531
 74 O     0.13454    0.42089   -0.96206
 75 H     0.34893    0.36845   -0.88510

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O   H                  
                  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      3.661755    1.273943   24.727843    ( 0.0000,  0.0000,  0.0000)
  73 N      3.813447    1.174176   25.822065    ( 0.0000,  0.0000,  0.0000)
  74 O      3.328465    3.996961   24.664104    ( 0.0000,  0.0000,  0.0000)
  75 H      2.640427    3.664016   25.288602    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:12:59  -3.05   +inf  -640.748261    3      1      
iter:   2  18:15:20  -3.43  -3.04  -641.058147    3      1      
iter:   3  18:17:29  -3.81  -2.39  -640.741226    3      1      
iter:   4  18:19:38  -4.32  -3.22  -640.740856    3      1      
iter:   5  18:22:18  -4.83  -3.75  -640.741586    3      1      
iter:   6  18:24:59  -4.81  -3.95  -640.740820    3      1      
iter:   7  18:27:40  -5.20  -4.08  -640.741544    2      1      
iter:   8  18:30:21  -5.40  -3.97  -640.740428    2      1      
iter:   9  18:32:58  -5.61  -4.35  -640.740428    2      1      
iter:  10  18:35:26  -6.03  -4.39  -640.740986    2      1      
iter:  11  18:37:53  -6.11  -4.25  -640.740064    2      1      
iter:  12  18:40:13  -6.53  -4.20  -640.740601    2      1      
iter:  13  18:42:22  -6.67  -4.74  -640.740520    2      1      
iter:  14  18:44:31  -7.06  -4.68  -640.740742    2      1      
iter:  15  18:47:11  -7.24  -4.73  -640.740650    2      1      
iter:  16  18:49:52  -7.19  -4.99  -640.740579    2      1      
iter:  17  18:52:34  -7.81  -5.19  -640.740671    2      1      

Converged after 17 iterations.

Dipole moment: (-56.365512, -48.155345, -0.117451) |e|*Ang

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

Kinetic:       +213.451764
Potential:     -424.970081
External:        +0.000000
XC:            -441.602209
Entropy (-ST):   -1.297608
Local:          +13.028658
--------------------------
Free energy:   -641.389475
Extrapolated:  -640.740671

Fermi level: -4.97341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88328    0.06417
  0   319     -4.86625    0.05669
  0   320     -4.84387    0.04776
  0   321     -4.75487    0.02246

  1   318     -5.09496    0.34279
  1   319     -5.07338    0.32488
  1   320     -5.02539    0.27871
  1   321     -5.01695    0.26985



Forces in eV/Ang:
  0 O    -0.00288    0.00158    0.76932
  1 Mo    0.00225   -0.01266   -3.08166
  2 Mo    0.00049    0.00226    2.36654
  3 O     2.47198    0.00091   -0.42593
  4 O    -2.47282    0.00046   -0.42590
  5 O     0.00040    0.00946    2.38623
  6 O    -0.00073    0.00629   -3.04307
  7 Mo    0.00062   -0.17721    0.00857
  8 Mo   -0.01163    0.04143   -0.44997
  9 O     2.60266    0.03100   -0.19708
 10 O    -2.59865    0.03233   -0.19575
 11 O     0.00049    0.00116    2.29885
 12 O    -0.00273   -0.00846   -0.00404
 13 Mo    0.02287   -0.03380   -0.01859
 14 Mo   -0.01352    0.01484   -0.00066
 15 O     0.01474    0.00229   -0.01452
 16 O    -0.00197    0.00252   -0.00592
 17 O    -0.04546   -0.05163   -0.00724
 18 O     0.00058   -0.01556   -0.00404
 19 Mo   -0.00361   -0.04287   -0.00455
 20 Mo    0.08068   -0.27396   -0.21495
 21 O     0.05060   -0.02544   -0.09303
 22 O     0.01070    0.03685    0.00756
 23 O     0.02404    0.03779    0.02460
 24 O     0.00104    0.00170    0.76867
 25 Mo    0.00188   -0.01349   -3.09549
 26 Mo   -0.00039   -0.00286    2.36590
 27 O     2.47591   -0.00027   -0.42871
 28 O    -2.47565   -0.00117   -0.42903
 29 O    -0.00096    0.02814    2.36920
 30 O     0.00001   -0.01086   -3.01717
 31 Mo    0.00058    0.22948    0.08547
 32 Mo    0.00712   -0.02472   -0.35836
 33 O     2.62864   -0.01785   -0.24357
 34 O    -2.62938   -0.02115   -0.24742
 35 O    -0.00249    0.07416    2.22019
 36 O     0.00397   -0.00105   -0.00627
 37 Mo    0.00242    0.12166    0.10697
 38 Mo   -0.00500   -0.00439   -0.01562
 39 O    -0.00874   -0.02104   -0.00361
 40 O     0.00452   -0.01656    0.00098
 41 O     0.03589   -0.22358    0.30550
 42 O    -0.00497   -0.01191    0.00557
 43 Mo    0.12277   -0.01656   -0.02403
 44 Mo   -0.28979   -0.06644    1.33285
 45 O    -0.23707    0.08266   -0.02615
 46 O     0.05860   -0.11525   -0.05357
 47 O     0.01194   -0.02955    0.02605
 48 O     0.00166    0.00551    0.76809
 49 Mo   -0.00364   -0.01340   -3.09043
 50 Mo    0.00028    0.00126    2.35408
 51 O     2.46616    0.00014   -0.42900
 52 O    -2.46588   -0.00039   -0.42847
 53 O     0.00071    0.02541    2.37288
 54 O    -0.00073    0.00921   -3.01203
 55 Mo    0.00389   -0.02648    0.28266
 56 Mo   -0.00121   -0.06616   -0.20312
 57 O     2.61434    0.02496   -0.25661
 58 O    -2.62219    0.02922   -0.26403
 59 O    -0.00198   -0.03766    2.41490
 60 O     0.00871   -0.01997    0.05024
 61 Mo   -0.06835    0.13242   -0.11950
 62 Mo   -0.01188   -0.02127    0.00747
 63 O    -0.00345    0.00628    0.00569
 64 O     0.01577    0.00253    0.00417
 65 O     0.00584   -0.04337    0.02599
 66 O    -0.00944   -0.00219   -0.00892
 67 Mo    0.10209    0.10934    0.07573
 68 Mo   -0.10543   -0.01502    0.19764
 69 O    -0.12899   -0.25686    0.27309
 70 O     0.00924   -0.01394   -0.11985
 71 O    -0.01081   -0.00814   -0.07644
 72 N    -0.09537   -0.02921    0.03946
 73 N     0.01256   -0.08291    0.07709
 74 O     0.13932    0.44347   -1.01561
 75 H     0.31996    0.35628   -0.82533

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O   H                  
                  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      3.647281    1.271555   24.724730    ( 0.0000,  0.0000,  0.0000)
  73 N      3.801142    1.162413   25.817520    ( 0.0000,  0.0000,  0.0000)
  74 O      3.340946    3.999358   24.663595    ( 0.0000,  0.0000,  0.0000)
  75 H      2.652013    3.663536   25.282066    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:02:13  -2.84   +inf  -640.770897    3      1      
iter:   2  19:04:23  -3.11  -2.86  -641.543072    3      1      
iter:   3  19:06:55  -3.50  -2.18  -640.753799    3      1      
iter:   4  19:09:35  -4.15  -3.51  -640.754881    3      1      
iter:   5  19:12:15  -4.59  -3.71  -640.754493    3      1      
iter:   6  19:14:54  -4.67  -3.84  -640.754023    3      1      
iter:   7  19:17:22  -4.83  -3.99  -640.754683    2      1      
iter:   8  19:19:50  -5.15  -4.03  -640.753046    2      1      
iter:   9  19:22:09  -5.67  -3.87  -640.754397    2      1      
iter:  10  19:24:18  -5.81  -4.26  -640.753985    2      1      
iter:  11  19:26:27  -6.20  -4.34  -640.753856    2      1      
iter:  12  19:29:06  -6.45  -4.39  -640.753732    2      1      
iter:  13  19:31:47  -6.58  -4.37  -640.753996    2      1      
iter:  14  19:34:28  -6.69  -4.73  -640.753624    2      1      
iter:  15  19:37:09  -6.63  -4.34  -640.754419    2      1      
iter:  16  19:39:41  -7.22  -4.42  -640.754254    2      1      
iter:  17  19:42:09  -7.07  -4.64  -640.753996    2      1      
iter:  18  19:44:37  -7.80  -5.05  -640.754079    2      1      

Converged after 18 iterations.

Dipole moment: (-56.367206, -48.171801, -0.121503) |e|*Ang

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

Kinetic:       +213.717651
Potential:     -425.196686
External:        +0.000000
XC:            -441.656195
Entropy (-ST):   -1.297634
Local:          +13.029968
--------------------------
Free energy:   -641.402896
Extrapolated:  -640.754079

Fermi level: -4.97723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88703    0.06415
  0   319     -4.87024    0.05676
  0   320     -4.84774    0.04778
  0   321     -4.75867    0.02246

  1   318     -5.09889    0.34288
  1   319     -5.07721    0.32490
  1   320     -5.02945    0.27896
  1   321     -5.02090    0.27000



Forces in eV/Ang:
  0 O    -0.00282    0.00159    0.76940
  1 Mo    0.00215   -0.01265   -3.08169
  2 Mo    0.00046    0.00226    2.36689
  3 O     2.47214    0.00092   -0.42592
  4 O    -2.47296    0.00046   -0.42590
  5 O     0.00035    0.00943    2.38608
  6 O    -0.00074    0.00624   -3.04292
  7 Mo    0.00068   -0.17718    0.00827
  8 Mo   -0.01115    0.04134   -0.45013
  9 O     2.60240    0.03104   -0.19721
 10 O    -2.59868    0.03227   -0.19605
 11 O     0.00049    0.00116    2.29873
 12 O    -0.00260   -0.00891   -0.00426
 13 Mo    0.02101   -0.03197   -0.01755
 14 Mo   -0.01358    0.01511   -0.00061
 15 O     0.01480    0.00188   -0.01508
 16 O    -0.00187    0.00250   -0.00635
 17 O    -0.03933   -0.05172   -0.01729
 18 O     0.00115   -0.01532   -0.00374
 19 Mo   -0.00294   -0.04335   -0.00367
 20 Mo    0.06882   -0.27448   -0.21266
 21 O     0.05011   -0.02557   -0.09084
 22 O     0.00705    0.03339    0.00199
 23 O     0.02583    0.03763    0.02330
 24 O     0.00098    0.00170    0.76874
 25 Mo    0.00190   -0.01344   -3.09551
 26 Mo   -0.00036   -0.00286    2.36621
 27 O     2.47606   -0.00025   -0.42870
 28 O    -2.47580   -0.00116   -0.42905
 29 O    -0.00094    0.02815    2.36909
 30 O    -0.00003   -0.01086   -3.01698
 31 Mo    0.00068    0.22948    0.08525
 32 Mo    0.00676   -0.02466   -0.35852
 33 O     2.62845   -0.01803   -0.24380
 34 O    -2.62929   -0.02096   -0.24761
 35 O    -0.00249    0.07413    2.22021
 36 O     0.00383   -0.00065   -0.00668
 37 Mo    0.00284    0.12141    0.10948
 38 Mo   -0.00544   -0.00440   -0.01565
 39 O    -0.00893   -0.02053   -0.00403
 40 O     0.00452   -0.01695    0.00055
 41 O     0.03199   -0.22162    0.29231
 42 O    -0.00483   -0.01186    0.00535
 43 Mo    0.12054   -0.01733   -0.02288
 44 Mo   -0.25886   -0.06155    1.32187
 45 O    -0.24016    0.07807   -0.03203
 46 O     0.05805   -0.10287   -0.04354
 47 O     0.01525   -0.02823    0.02465
 48 O     0.00168    0.00552    0.76820
 49 Mo   -0.00354   -0.01347   -3.09048
 50 Mo    0.00027    0.00125    2.35441
 51 O     2.46628    0.00013   -0.42900
 52 O    -2.46603   -0.00039   -0.42846
 53 O     0.00069    0.02545    2.37287
 54 O    -0.00075    0.00924   -3.01187
 55 Mo    0.00393   -0.02648    0.28237
 56 Mo   -0.00114   -0.06616   -0.20320
 57 O     2.61441    0.02498   -0.25691
 58 O    -2.62205    0.02922   -0.26415
 59 O    -0.00197   -0.03764    2.41488
 60 O     0.00880   -0.01958    0.04975
 61 Mo   -0.06672    0.12933   -0.11779
 62 Mo   -0.01192   -0.02147    0.00759
 63 O    -0.00339    0.00640    0.00544
 64 O     0.01607    0.00285    0.00359
 65 O     0.00542   -0.04373    0.02575
 66 O    -0.00916   -0.00266   -0.00927
 67 Mo    0.09532    0.10955    0.07854
 68 Mo   -0.10062   -0.01430    0.19813
 69 O    -0.12703   -0.25321    0.26846
 70 O     0.01227   -0.01975   -0.11508
 71 O    -0.00949   -0.00904   -0.07768
 72 N    -0.01094   -0.01053    0.03626
 73 N     0.03981   -0.09454    0.12752
 74 O     0.16528    0.49528   -1.06901
 75 H     0.25886    0.32860   -0.74595

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O   H                  
                  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      3.644724    1.271236   24.727045    ( 0.0000,  0.0000,  0.0000)
  73 N      3.805925    1.158721   25.818556    ( 0.0000,  0.0000,  0.0000)
  74 O      3.337471    4.000122   24.665137    ( 0.0000,  0.0000,  0.0000)
  75 H      2.648712    3.654839   25.279853    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:01:11  -3.59   +inf  -640.749754    2      1      
iter:   2  20:03:20  -3.87  -3.27  -640.885931    3      1      
iter:   3  20:05:29  -4.15  -2.59  -640.751450    3      1      
iter:   4  20:07:48  -4.69  -3.95  -640.751116    3      1      
iter:   5  20:10:28  -5.03  -4.14  -640.750639    2      1      
iter:   6  20:13:09  -5.26  -4.19  -640.751053    3      1      
iter:   7  20:15:50  -5.54  -4.35  -640.750664    2      1      
iter:   8  20:18:18  -5.84  -4.42  -640.751068    2      1      
iter:   9  20:20:46  -6.09  -4.63  -640.750782    2      1      
iter:  10  20:23:14  -6.51  -4.63  -640.751133    2      1      
iter:  11  20:25:24  -6.93  -4.57  -640.751020    2      1      
iter:  12  20:27:33  -7.18  -4.82  -640.750943    2      1      
iter:  13  20:29:45  -7.35  -4.98  -640.750984    2      1      
iter:  14  20:32:26  -7.46  -4.95  -640.750867    2      1      

Converged after 14 iterations.

Dipole moment: (-56.366790, -48.179545, -0.124542) |e|*Ang

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

Kinetic:       +213.616844
Potential:     -425.118383
External:        +0.000000
XC:            -441.626955
Entropy (-ST):   -1.297866
Local:          +13.026560
--------------------------
Free energy:   -641.399800
Extrapolated:  -640.750867

Fermi level: -4.98005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.88987    0.06415
  0   319     -4.87303    0.05675
  0   320     -4.85080    0.04787
  0   321     -4.76149    0.02246

  1   318     -5.10167    0.34284
  1   319     -5.08026    0.32510
  1   320     -5.03229    0.27899
  1   321     -5.02346    0.26971



Forces in eV/Ang:
  0 O    -0.00281    0.00158    0.76908
  1 Mo    0.00214   -0.01267   -3.08163
  2 Mo    0.00046    0.00226    2.36689
  3 O     2.47268    0.00093   -0.42572
  4 O    -2.47351    0.00046   -0.42572
  5 O     0.00033    0.00940    2.38644
  6 O    -0.00076    0.00624   -3.04288
  7 Mo    0.00069   -0.17716    0.00939
  8 Mo   -0.01102    0.04139   -0.44913
  9 O     2.60276    0.03104   -0.19667
 10 O    -2.59908    0.03225   -0.19549
 11 O     0.00048    0.00115    2.29940
 12 O    -0.00260   -0.00900   -0.00354
 13 Mo    0.02026   -0.03281   -0.01662
 14 Mo   -0.01368    0.01499    0.00074
 15 O     0.01497    0.00178   -0.01416
 16 O    -0.00184    0.00261   -0.00530
 17 O    -0.03635   -0.05303   -0.01043
 18 O     0.00100   -0.01547   -0.00354
 19 Mo   -0.00317   -0.04312   -0.00296
 20 Mo    0.06012   -0.26761   -0.21254
 21 O     0.04802   -0.02295   -0.08735
 22 O     0.00823    0.03364    0.00037
 23 O     0.02387    0.03799    0.02223
 24 O     0.00097    0.00171    0.76845
 25 Mo    0.00193   -0.01349   -3.09550
 26 Mo   -0.00036   -0.00286    2.36622
 27 O     2.47661   -0.00026   -0.42850
 28 O    -2.47634   -0.00117   -0.42887
 29 O    -0.00096    0.02818    2.36943
 30 O    -0.00006   -0.01090   -3.01693
 31 Mo    0.00071    0.22946    0.08634
 32 Mo    0.00672   -0.02466   -0.35768
 33 O     2.62882   -0.01805   -0.24322
 34 O    -2.62968   -0.02088   -0.24703
 35 O    -0.00250    0.07411    2.22106
 36 O     0.00384   -0.00077   -0.00572
 37 Mo    0.00233    0.12225    0.11094
 38 Mo   -0.00546   -0.00448   -0.01398
 39 O    -0.00890   -0.02031   -0.00330
 40 O     0.00448   -0.01701    0.00133
 41 O     0.03250   -0.22274    0.29095
 42 O    -0.00492   -0.01203    0.00535
 43 Mo    0.12285   -0.01765   -0.02198
 44 Mo   -0.26193   -0.06414    1.32952
 45 O    -0.24354    0.07723   -0.02720
 46 O     0.05571   -0.10331   -0.04532
 47 O     0.01292   -0.02789    0.02288
 48 O     0.00171    0.00551    0.76789
 49 Mo   -0.00353   -0.01341   -3.09045
 50 Mo    0.00028    0.00125    2.35443
 51 O     2.46683    0.00015   -0.42880
 52 O    -2.46659   -0.00039   -0.42826
 53 O     0.00067    0.02544    2.37314
 54 O    -0.00078    0.00929   -3.01182
 55 Mo    0.00393   -0.02647    0.28343
 56 Mo   -0.00108   -0.06618   -0.20221
 57 O     2.61475    0.02492   -0.25637
 58 O    -2.62236    0.02921   -0.26355
 59 O    -0.00193   -0.03762    2.41563
 60 O     0.00894   -0.01956    0.05046
 61 Mo   -0.06698    0.12997   -0.11696
 62 Mo   -0.01208   -0.02137    0.00919
 63 O    -0.00346    0.00631    0.00627
 64 O     0.01635    0.00280    0.00431
 65 O     0.00545   -0.04315    0.02800
 66 O    -0.00943   -0.00211   -0.00933
 67 Mo    0.09708    0.10927    0.08206
 68 Mo   -0.10238   -0.01572    0.19664
 69 O    -0.12825   -0.25475    0.27253
 70 O     0.01167   -0.01750   -0.11763
 71 O    -0.01022   -0.00983   -0.07959
 72 N    -0.03052   -0.02478    0.05574
 73 N     0.00264   -0.12917    0.12367
 74 O     0.14933    0.46422   -1.04786
 75 H     0.28004    0.33761   -0.76831

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O   H                  
                  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      3.645890    1.269666   24.729564    ( 0.0000,  0.0000,  0.0000)
  73 N      3.818321    1.154682   25.819454    ( 0.0000,  0.0000,  0.0000)
  74 O      3.326451    3.996469   24.669666    ( 0.0000,  0.0000,  0.0000)
  75 H      2.634813    3.638038   25.276326    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:52:40  -2.99   +inf  -640.753773    3      1      
iter:   2  20:55:21  -3.46  -3.09  -640.968428    3      1      
iter:   3  20:58:02  -3.82  -2.38  -640.737850    3      1      
iter:   4  21:00:43  -4.32  -3.54  -640.737574    3      1      
iter:   5  21:03:21  -4.71  -3.80  -640.736182    3      1      
iter:   6  21:05:50  -4.80  -4.09  -640.736080    3      1      
iter:   7  21:08:18  -5.12  -4.21  -640.735851    2      1      
iter:   8  21:10:42  -5.31  -4.24  -640.736683    2      1      
iter:   9  21:12:51  -5.72  -4.23  -640.736242    2      1      
iter:  10  21:15:00  -6.08  -4.62  -640.736372    2      1      
iter:  11  21:17:22  -6.49  -4.51  -640.736037    2      1      
iter:  12  21:20:01  -6.79  -4.68  -640.736122    2      1      
iter:  13  21:22:41  -6.94  -4.65  -640.736111    2      1      
iter:  14  21:25:21  -7.19  -4.79  -640.736060    2      1      
iter:  15  21:28:01  -7.21  -4.86  -640.736213    2      1      
iter:  16  21:30:38  -7.71  -5.04  -640.736124    2      1      

Converged after 16 iterations.

Dipole moment: (-56.365610, -48.190130, -0.131194) |e|*Ang

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

Kinetic:       +213.306372
Potential:     -424.862235
External:        +0.000000
XC:            -441.555468
Entropy (-ST):   -1.297992
Local:          +13.024203
--------------------------
Free energy:   -641.385120
Extrapolated:  -640.736124

Fermi level: -4.98631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.89620    0.06418
  0   319     -4.87917    0.05670
  0   320     -4.85698    0.04784
  0   321     -4.76770    0.02244

  1   318     -5.10786    0.34278
  1   319     -5.08647    0.32505
  1   320     -5.03858    0.27901
  1   321     -5.02946    0.26943



Forces in eV/Ang:
  0 O    -0.00283    0.00161    0.76959
  1 Mo    0.00217   -0.01274   -3.08155
  2 Mo    0.00047    0.00227    2.36677
  3 O     2.47246    0.00092   -0.42582
  4 O    -2.47330    0.00044   -0.42583
  5 O     0.00032    0.00942    2.38647
  6 O    -0.00078    0.00626   -3.04319
  7 Mo    0.00070   -0.17719    0.00911
  8 Mo   -0.01103    0.04151   -0.44932
  9 O     2.60270    0.03106   -0.19670
 10 O    -2.59898    0.03228   -0.19541
 11 O     0.00050    0.00114    2.29908
 12 O    -0.00255   -0.00904   -0.00359
 13 Mo    0.01994   -0.03410   -0.01810
 14 Mo   -0.01385    0.01475    0.00084
 15 O     0.01514    0.00180   -0.01386
 16 O    -0.00173    0.00281   -0.00487
 17 O    -0.03369   -0.05440   -0.00307
 18 O     0.00056   -0.01575   -0.00413
 19 Mo   -0.00245   -0.04381   -0.00337
 20 Mo    0.05001   -0.26219   -0.21671
 21 O     0.04696   -0.02131   -0.08529
 22 O     0.00965    0.03519    0.00077
 23 O     0.02458    0.03864    0.02185
 24 O     0.00098    0.00170    0.76898
 25 Mo    0.00195   -0.01353   -3.09549
 26 Mo   -0.00037   -0.00285    2.36609
 27 O     2.47641   -0.00025   -0.42858
 28 O    -2.47614   -0.00118   -0.42897
 29 O    -0.00099    0.02812    2.36942
 30 O    -0.00008   -0.01087   -3.01717
 31 Mo    0.00072    0.22948    0.08598
 32 Mo    0.00683   -0.02470   -0.35801
 33 O     2.62882   -0.01807   -0.24317
 34 O    -2.62969   -0.02089   -0.24700
 35 O    -0.00248    0.07412    2.22063
 36 O     0.00395   -0.00105   -0.00504
 37 Mo    0.00115    0.12404    0.11025
 38 Mo   -0.00533   -0.00455   -0.01406
 39 O    -0.00867   -0.02033   -0.00304
 40 O     0.00439   -0.01704    0.00174
 41 O     0.03460   -0.22516    0.29444
 42 O    -0.00526   -0.01231    0.00519
 43 Mo    0.12990   -0.01596   -0.02209
 44 Mo   -0.28798   -0.07576    1.36027
 45 O    -0.24656    0.07891   -0.02134
 46 O     0.05219   -0.10806   -0.04976
 47 O     0.01261   -0.02825    0.02035
 48 O     0.00172    0.00549    0.76835
 49 Mo   -0.00354   -0.01327   -3.09039
 50 Mo    0.00029    0.00123    2.35429
 51 O     2.46661    0.00017   -0.42890
 52 O    -2.46638   -0.00039   -0.42835
 53 O     0.00066    0.02541    2.37314
 54 O    -0.00081    0.00922   -3.01209
 55 Mo    0.00393   -0.02649    0.28318
 56 Mo   -0.00099   -0.06616   -0.20240
 57 O     2.61471    0.02483   -0.25634
 58 O    -2.62236    0.02919   -0.26349
 59 O    -0.00186   -0.03758    2.41513
 60 O     0.00911   -0.01972    0.05076
 61 Mo   -0.06804    0.13224   -0.11905
 62 Mo   -0.01233   -0.02115    0.00890
 63 O    -0.00304    0.00622    0.00679
 64 O     0.01623    0.00267    0.00480
 65 O     0.00571   -0.04329    0.02821
 66 O    -0.01005   -0.00137   -0.00982
 67 Mo    0.10428    0.10866    0.08431
 68 Mo   -0.10673   -0.01615    0.19601
 69 O    -0.13054   -0.25974    0.28136
 70 O     0.01072   -0.01554   -0.11949
 71 O    -0.01110   -0.00991   -0.08194
 72 N    -0.00879   -0.02597    0.09782
 73 N    -0.01611   -0.12340    0.06668
 74 O     0.10945    0.40647   -1.05012
 75 H     0.33058    0.37632   -0.80883

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O   H                  
                  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      3.649489    1.268077   24.731075    ( 0.0000,  0.0000,  0.0000)
  73 N      3.830780    1.152655   25.819675    ( 0.0000,  0.0000,  0.0000)
  74 O      3.314924    3.991256   24.674010    ( 0.0000,  0.0000,  0.0000)
  75 H      2.619938    3.622895   25.273178    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:48:05  -3.02   +inf  -640.724419    2      1      
iter:   2  21:50:46  -3.78  -3.43  -640.748959    3      1      
iter:   3  21:53:26  -4.22  -2.76  -640.720098    3      1      
iter:   4  21:56:07  -4.63  -3.92  -640.720663    3      1      
iter:   5  21:58:47  -4.89  -3.78  -640.719764    3      1      
iter:   6  22:01:23  -4.96  -4.05  -640.719215    2      1      
iter:   7  22:03:50  -5.26  -4.27  -640.719528    2      1      
iter:   8  22:06:18  -5.58  -4.43  -640.718560    2      1      
iter:   9  22:08:44  -5.89  -4.01  -640.719584    2      1      
iter:  10  22:10:53  -6.44  -4.56  -640.719471    2      1      
iter:  11  22:13:02  -6.79  -4.68  -640.719504    2      1      
iter:  12  22:15:17  -6.91  -4.57  -640.719260    2      1      
iter:  13  22:17:57  -6.86  -4.63  -640.719423    2      1      
iter:  14  22:20:37  -7.16  -5.04  -640.719241    2      1      
iter:  15  22:23:17  -7.69  -4.72  -640.719393    2      1      

Converged after 15 iterations.

Dipole moment: (-56.364465, -48.197124, -0.137708) |e|*Ang

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

Kinetic:       +213.043452
Potential:     -424.641212
External:        +0.000000
XC:            -441.496107
Entropy (-ST):   -1.298179
Local:          +13.023563
--------------------------
Free energy:   -641.368483
Extrapolated:  -640.719393

Fermi level: -4.99265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.90259    0.06421
  0   319     -4.88540    0.05665
  0   320     -4.86331    0.04784
  0   321     -4.77399    0.02244

  1   318     -5.11416    0.34276
  1   319     -5.09280    0.32505
  1   320     -5.04485    0.27894
  1   321     -5.03560    0.26923



Forces in eV/Ang:
  0 O    -0.00285    0.00163    0.76974
  1 Mo    0.00222   -0.01281   -3.08202
  2 Mo    0.00047    0.00227    2.36648
  3 O     2.47230    0.00093   -0.42595
  4 O    -2.47315    0.00044   -0.42597
  5 O     0.00031    0.00944    2.38632
  6 O    -0.00079    0.00624   -3.04359
  7 Mo    0.00069   -0.17721    0.00896
  8 Mo   -0.01111    0.04164   -0.44957
  9 O     2.60276    0.03105   -0.19695
 10 O    -2.59897    0.03230   -0.19553
 11 O     0.00052    0.00111    2.29897
 12 O    -0.00251   -0.00892   -0.00343
 13 Mo    0.02011   -0.03490   -0.01917
 14 Mo   -0.01400    0.01462    0.00062
 15 O     0.01535    0.00183   -0.01401
 16 O    -0.00175    0.00293   -0.00492
 17 O    -0.03261   -0.05553    0.00235
 18 O     0.00015   -0.01608   -0.00453
 19 Mo   -0.00224   -0.04413   -0.00197
 20 Mo    0.04446   -0.25923   -0.22055
 21 O     0.04656   -0.02015   -0.08419
 22 O     0.01090    0.03635    0.00175
 23 O     0.02419    0.03913    0.02225
 24 O     0.00100    0.00168    0.76914
 25 Mo    0.00196   -0.01358   -3.09604
 26 Mo   -0.00038   -0.00286    2.36577
 27 O     2.47625   -0.00026   -0.42871
 28 O    -2.47598   -0.00119   -0.42910
 29 O    -0.00102    0.02808    2.36922
 30 O    -0.00009   -0.01089   -3.01759
 31 Mo    0.00069    0.22950    0.08579
 32 Mo    0.00701   -0.02476   -0.35840
 33 O     2.62888   -0.01804   -0.24333
 34 O    -2.62974   -0.02094   -0.24719
 35 O    -0.00247    0.07414    2.22059
 36 O     0.00407   -0.00127   -0.00440
 37 Mo    0.00003    0.12560    0.10963
 38 Mo   -0.00513   -0.00452   -0.01442
 39 O    -0.00851   -0.02034   -0.00332
 40 O     0.00439   -0.01688    0.00155
 41 O     0.03718   -0.22760    0.29944
 42 O    -0.00549   -0.01253    0.00515
 43 Mo    0.13549   -0.01508   -0.02041
 44 Mo   -0.31513   -0.08844    1.38802
 45 O    -0.24846    0.08097   -0.01430
 46 O     0.04937   -0.11448   -0.05676
 47 O     0.01119   -0.02863    0.01972
 48 O     0.00173    0.00547    0.76845
 49 Mo   -0.00356   -0.01312   -3.09088
 50 Mo    0.00030    0.00125    2.35398
 51 O     2.46645    0.00019   -0.42903
 52 O    -2.46622   -0.00040   -0.42849
 53 O     0.00064    0.02539    2.37293
 54 O    -0.00084    0.00926   -3.01249
 55 Mo    0.00392   -0.02648    0.28307
 56 Mo   -0.00093   -0.06614   -0.20279
 57 O     2.61469    0.02476   -0.25650
 58 O    -2.62240    0.02919   -0.26367
 59 O    -0.00182   -0.03753    2.41501
 60 O     0.00917   -0.02000    0.05125
 61 Mo   -0.06914    0.13460   -0.12110
 62 Mo   -0.01252   -0.02114    0.00864
 63 O    -0.00299    0.00605    0.00666
 64 O     0.01635    0.00243    0.00471
 65 O     0.00594   -0.04359    0.02888
 66 O    -0.01052   -0.00085   -0.00993
 67 Mo    0.11133    0.10889    0.08823
 68 Mo   -0.11110   -0.01521    0.19593
 69 O    -0.13271   -0.26498    0.29008
 70 O     0.00972   -0.01365   -0.12009
 71 O    -0.01205   -0.01008   -0.08309
 72 N     0.00465   -0.01426    0.10528
 73 N    -0.01792   -0.10914   -0.02582
 74 O     0.08725    0.35546   -1.04228
 75 H     0.37655    0.41336   -0.84244

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O   H                  
                  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      3.654162    1.267758   24.731148    ( 0.0000,  0.0000,  0.0000)
  73 N      3.844901    1.151820   25.818178    ( 0.0000,  0.0000,  0.0000)
  74 O      3.302143    3.984316   24.677299    ( 0.0000,  0.0000,  0.0000)
  75 H      2.603694    3.606061   25.268198    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:46:06  -2.93   +inf  -640.702360    3      1      
iter:   2  22:48:15  -3.83  -3.80  -640.702112    3      1      
iter:   3  22:50:51  -4.37  -3.70  -640.703151    3      1      
iter:   4  22:53:31  -4.74  -3.83  -640.700686    2      1      
iter:   5  22:56:12  -4.88  -3.51  -640.705399    3      1      
iter:   6  22:58:53  -4.75  -3.56  -640.701782    2      1      
iter:   7  23:01:34  -5.13  -4.21  -640.702497    2      1      
iter:   8  23:04:14  -5.60  -4.21  -640.701960    2      1      
iter:   9  23:06:55  -5.86  -4.37  -640.701947    2      1      
iter:  10  23:09:36  -6.30  -4.44  -640.702047    2      1      
iter:  11  23:12:17  -6.59  -4.69  -640.701781    2      1      
iter:  12  23:14:58  -6.72  -4.42  -640.702086    2      1      
iter:  13  23:17:38  -6.84  -4.85  -640.702045    2      1      
iter:  14  23:20:19  -7.33  -4.88  -640.702053    2      1      
iter:  15  23:22:57  -7.19  -5.02  -640.702096    2      1      
iter:  16  23:25:27  -7.45  -5.08  -640.701980    2      1      

Converged after 16 iterations.

Dipole moment: (-56.363203, -48.200370, -0.144319) |e|*Ang

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

Kinetic:       +212.883477
Potential:     -424.503938
External:        +0.000000
XC:            -441.457036
Entropy (-ST):   -1.298587
Local:          +13.024810
--------------------------
Free energy:   -641.351274
Extrapolated:  -640.701980

Fermi level: -4.99895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.90888    0.06420
  0   319     -4.89164    0.05663
  0   320     -4.86981    0.04792
  0   321     -4.78028    0.02243

  1   318     -5.12039    0.34270
  1   319     -5.09923    0.32516
  1   320     -5.05098    0.27877
  1   321     -5.04166    0.26897



Forces in eV/Ang:
  0 O    -0.00286    0.00165    0.76976
  1 Mo    0.00228   -0.01291   -3.08254
  2 Mo    0.00049    0.00228    2.36663
  3 O     2.47256    0.00093   -0.42587
  4 O    -2.47344    0.00043   -0.42591
  5 O     0.00030    0.00944    2.38672
  6 O    -0.00080    0.00624   -3.04345
  7 Mo    0.00071   -0.17723    0.00938
  8 Mo   -0.01126    0.04184   -0.44934
  9 O     2.60297    0.03103   -0.19689
 10 O    -2.59908    0.03231   -0.19532
 11 O     0.00055    0.00111    2.29944
 12 O    -0.00246   -0.00893   -0.00304
 13 Mo    0.02025   -0.03531   -0.01946
 14 Mo   -0.01405    0.01443    0.00066
 15 O     0.01540    0.00189   -0.01398
 16 O    -0.00162    0.00302   -0.00485
 17 O    -0.03200   -0.05744    0.00598
 18 O    -0.00018   -0.01617   -0.00422
 19 Mo   -0.00070   -0.04434   -0.00172
 20 Mo    0.03733   -0.25708   -0.22923
 21 O     0.04582   -0.02022   -0.08510
 22 O     0.01262    0.03765    0.00348
 23 O     0.02560    0.03951    0.02239
 24 O     0.00103    0.00167    0.76916
 25 Mo    0.00196   -0.01362   -3.09663
 26 Mo   -0.00039   -0.00285    2.36597
 27 O     2.47653   -0.00026   -0.42862
 28 O    -2.47625   -0.00121   -0.42902
 29 O    -0.00105    0.02804    2.36960
 30 O    -0.00010   -0.01089   -3.01738
 31 Mo    0.00069    0.22951    0.08606
 32 Mo    0.00717   -0.02482   -0.35834
 33 O     2.62910   -0.01800   -0.24319
 34 O    -2.62995   -0.02100   -0.24706
 35 O    -0.00245    0.07419    2.22101
 36 O     0.00413   -0.00135   -0.00348
 37 Mo   -0.00113    0.12679    0.11015
 38 Mo   -0.00505   -0.00477   -0.01453
 39 O    -0.00836   -0.02048   -0.00348
 40 O     0.00442   -0.01669    0.00162
 41 O     0.04031   -0.23010    0.30537
 42 O    -0.00638   -0.01285    0.00526
 43 Mo    0.14025   -0.01514   -0.02127
 44 Mo   -0.34156   -0.10073    1.40683
 45 O    -0.24987    0.08518   -0.00976
 46 O     0.04640   -0.12411   -0.06877
 47 O     0.00802   -0.02821    0.01905
 48 O     0.00173    0.00546    0.76841
 49 Mo   -0.00359   -0.01294   -3.09140
 50 Mo    0.00032    0.00123    2.35414
 51 O     2.46674    0.00021   -0.42896
 52 O    -2.46650   -0.00039   -0.42841
 53 O     0.00063    0.02536    2.37330
 54 O    -0.00086    0.00925   -3.01232
 55 Mo    0.00395   -0.02650    0.28342
 56 Mo   -0.00092   -0.06619   -0.20269
 57 O     2.61481    0.02468   -0.25635
 58 O    -2.62262    0.02917   -0.26353
 59 O    -0.00175   -0.03754    2.41543
 60 O     0.00918   -0.02040    0.05197
 61 Mo   -0.07034    0.13734   -0.12333
 62 Mo   -0.01266   -0.02080    0.00855
 63 O    -0.00289    0.00600    0.00655
 64 O     0.01637    0.00220    0.00485
 65 O     0.00621   -0.04393    0.03028
 66 O    -0.01103   -0.00038   -0.00985
 67 Mo    0.11702    0.10985    0.09049
 68 Mo   -0.11586   -0.01316    0.19420
 69 O    -0.13568   -0.27167    0.30006
 70 O     0.00994   -0.01044   -0.12048
 71 O    -0.01267   -0.01079   -0.08397
 72 N     0.00938   -0.01278    0.09838
 73 N    -0.01309   -0.10225   -0.03758
 74 O     0.11400    0.36702   -1.04895
 75 H     0.41838    0.44522   -0.86785

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O   H                  
                  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      3.656590    1.265967   24.730774    ( 0.0000,  0.0000,  0.0000)
  73 N      3.855262    1.148676   25.816234    ( 0.0000,  0.0000,  0.0000)
  74 O      3.292478    3.977655   24.680037    ( 0.0000,  0.0000,  0.0000)
  75 H      2.592282    3.590603   25.263283    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:45:51  -3.11   +inf  -640.702956    3      1      
iter:   2  23:48:32  -3.57  -3.12  -640.877104    3      1      
iter:   3  23:51:14  -3.93  -2.42  -640.687668    3      1      
iter:   4  23:53:55  -4.49  -3.93  -640.688530    3      1      
iter:   5  23:56:35  -4.90  -3.89  -640.688083    3      1      
iter:   6  23:59:17  -4.92  -3.97  -640.687737    3      1      
iter:   7  00:01:58  -5.03  -4.19  -640.688339    2      1      
iter:   8  00:04:39  -5.54  -4.05  -640.687330    2      1      
iter:   9  00:07:20  -5.86  -4.28  -640.687572    2      1      
iter:  10  00:10:01  -6.12  -4.57  -640.687503    2      1      
iter:  11  00:12:39  -6.60  -4.61  -640.687540    2      1      
iter:  12  00:15:09  -6.76  -4.55  -640.687333    2      1      
iter:  13  00:17:37  -6.78  -4.48  -640.688025    2      1      
iter:  14  00:20:05  -7.02  -4.35  -640.687549    2      1      
iter:  15  00:22:17  -7.37  -4.89  -640.687589    2      1      
iter:  16  00:24:26  -7.49  -5.03  -640.687658    2      1      

Converged after 16 iterations.

Dipole moment: (-56.361907, -48.207815, -0.149442) |e|*Ang

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

Kinetic:       +212.811841
Potential:     -424.436941
External:        +0.000000
XC:            -441.438401
Entropy (-ST):   -1.298511
Local:          +13.025098
--------------------------
Free energy:   -641.336914
Extrapolated:  -640.687658

Fermi level: -5.00416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.91422    0.06426
  0   319     -4.89666    0.05655
  0   320     -4.87458    0.04775
  0   321     -4.78541    0.02242

  1   318     -5.12560    0.34270
  1   319     -5.10408    0.32484
  1   320     -5.05621    0.27878
  1   321     -5.04677    0.26886



Forces in eV/Ang:
  0 O    -0.00287    0.00168    0.77027
  1 Mo    0.00232   -0.01300   -3.08255
  2 Mo    0.00049    0.00229    2.36596
  3 O     2.47194    0.00092   -0.42584
  4 O    -2.47284    0.00042   -0.42588
  5 O     0.00030    0.00951    2.38621
  6 O    -0.00081    0.00627   -3.04369
  7 Mo    0.00070   -0.17730    0.00920
  8 Mo   -0.01132    0.04194   -0.44954
  9 O     2.60257    0.03104   -0.19674
 10 O    -2.59863    0.03235   -0.19506
 11 O     0.00055    0.00112    2.29920
 12 O    -0.00241   -0.00889   -0.00322
 13 Mo    0.02036   -0.03549   -0.02043
 14 Mo   -0.01423    0.01424    0.00046
 15 O     0.01572    0.00193   -0.01377
 16 O    -0.00181    0.00314   -0.00457
 17 O    -0.03089   -0.05867    0.00600
 18 O    -0.00054   -0.01649   -0.00451
 19 Mo   -0.00018   -0.04504   -0.00221
 20 Mo    0.03073   -0.25629   -0.23501
 21 O     0.04700   -0.02012   -0.08566
 22 O     0.01222    0.03824    0.00329
 23 O     0.02637    0.03970    0.02308
 24 O     0.00104    0.00163    0.76968
 25 Mo    0.00197   -0.01361   -3.09669
 26 Mo   -0.00040   -0.00286    2.36529
 27 O     2.47590   -0.00025   -0.42858
 28 O    -2.47562   -0.00120   -0.42899
 29 O    -0.00108    0.02796    2.36907
 30 O    -0.00011   -0.01086   -3.01762
 31 Mo    0.00066    0.22958    0.08583
 32 Mo    0.00734   -0.02485   -0.35864
 33 O     2.62870   -0.01797   -0.24298
 34 O    -2.62955   -0.02105   -0.24689
 35 O    -0.00245    0.07421    2.22072
 36 O     0.00424   -0.00147   -0.00329
 37 Mo   -0.00221    0.12829    0.10971
 38 Mo   -0.00485   -0.00479   -0.01528
 39 O    -0.00802   -0.02055   -0.00333
 40 O     0.00423   -0.01666    0.00182
 41 O     0.04273   -0.23220    0.30928
 42 O    -0.00650   -0.01288    0.00576
 43 Mo    0.14516   -0.01370   -0.02188
 44 Mo   -0.36430   -0.11422    1.42097
 45 O    -0.25138    0.08664   -0.00532
 46 O     0.04349   -0.13043   -0.07675
 47 O     0.00663   -0.02891    0.01728
 48 O     0.00172    0.00546    0.76884
 49 Mo   -0.00359   -0.01280   -3.09137
 50 Mo    0.00033    0.00123    2.35349
 51 O     2.46611    0.00021   -0.42892
 52 O    -2.46587   -0.00040   -0.42838
 53 O     0.00061    0.02532    2.37281
 54 O    -0.00089    0.00918   -3.01257
 55 Mo    0.00393   -0.02652    0.28325
 56 Mo   -0.00084   -0.06619   -0.20297
 57 O     2.61437    0.02459   -0.25615
 58 O    -2.62223    0.02914   -0.26334
 59 O    -0.00172   -0.03751    2.41504
 60 O     0.00925   -0.02076    0.05237
 61 Mo   -0.07122    0.13937   -0.12597
 62 Mo   -0.01284   -0.02063    0.00799
 63 O    -0.00226    0.00582    0.00722
 64 O     0.01593    0.00203    0.00549
 65 O     0.00642   -0.04467    0.02953
 66 O    -0.01139   -0.00022   -0.00948
 67 Mo    0.12274    0.10987    0.09063
 68 Mo   -0.11908   -0.01066    0.19414
 69 O    -0.13654   -0.27627    0.30724
 70 O     0.00891   -0.01042   -0.11956
 71 O    -0.01337   -0.01014   -0.08519
 72 N     0.01607   -0.00223    0.09071
 73 N    -0.01951   -0.08051    0.02046
 74 O     0.12283    0.39419   -1.06573
 75 H     0.42098    0.45446   -0.86774

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.661375    1.264021   24.731840    ( 0.0000,  0.0000,  0.0000)
  73 N      3.868659    1.146955   25.815837    ( 0.0000,  0.0000,  0.0000)
  74 O      3.279648    3.970998   24.683899    ( 0.0000,  0.0000,  0.0000)
  75 H      2.578172    3.572862   25.258607    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:41:24  -2.94   +inf  -640.678110    3      1      
iter:   2  00:44:05  -3.21  -2.92  -641.294860    3      1      
iter:   3  00:46:46  -3.57  -2.23  -640.668770    3      1      
iter:   4  00:49:28  -4.26  -3.83  -640.668924    2      1      
iter:   5  00:52:08  -4.60  -3.92  -640.668808    3      1      
iter:   6  00:54:49  -4.79  -3.73  -640.668378    3      1      
iter:   7  00:57:30  -4.92  -4.15  -640.669138    2      1      
iter:   8  01:00:10  -5.08  -3.98  -640.666750    2      1      
iter:   9  01:02:47  -5.53  -3.65  -640.668392    2      1      
iter:  10  01:05:06  -5.75  -4.38  -640.668566    2      1      
iter:  11  01:07:34  -6.15  -4.43  -640.668270    2      1      
iter:  12  01:10:02  -6.46  -4.46  -640.668171    2      1      
iter:  13  01:12:30  -6.78  -4.46  -640.668448    2      1      
iter:  14  01:14:39  -6.83  -4.70  -640.668208    2      1      
iter:  15  01:16:48  -7.06  -4.65  -640.668503    2      1      
iter:  16  01:18:57  -7.49  -4.75  -640.668464    2      1      

Converged after 16 iterations.

Dipole moment: (-56.359883, -48.214856, -0.155765) |e|*Ang

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

Kinetic:       +212.677894
Potential:     -424.319070
External:        +0.000000
XC:            -441.401476
Entropy (-ST):   -1.298735
Local:          +13.023556
--------------------------
Free energy:   -641.317831
Extrapolated:  -640.668464

Fermi level: -5.01023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.92037    0.06429
  0   319     -4.90259    0.05649
  0   320     -4.88061    0.04773
  0   321     -4.79143    0.02241

  1   318     -5.13164    0.34268
  1   319     -5.11017    0.32486
  1   320     -5.06217    0.27867
  1   321     -5.05259    0.26859



Forces in eV/Ang:
  0 O    -0.00288    0.00171    0.77122
  1 Mo    0.00238   -0.01309   -3.08343
  2 Mo    0.00049    0.00229    2.36664
  3 O     2.47152    0.00093   -0.42601
  4 O    -2.47244    0.00042   -0.42606
  5 O     0.00030    0.00954    2.38597
  6 O    -0.00083    0.00628   -3.04388
  7 Mo    0.00068   -0.17735    0.00807
  8 Mo   -0.01144    0.04212   -0.45075
  9 O     2.60262    0.03099   -0.19783
 10 O    -2.59858    0.03235   -0.19604
 11 O     0.00056    0.00111    2.29928
 12 O    -0.00237   -0.00880   -0.00308
 13 Mo    0.02061   -0.03609   -0.02170
 14 Mo   -0.01436    0.01408   -0.00031
 15 O     0.01586    0.00199   -0.01502
 16 O    -0.00182    0.00324   -0.00572
 17 O    -0.03039   -0.05982    0.01264
 18 O    -0.00096   -0.01664   -0.00451
 19 Mo    0.00048   -0.04541   -0.00363
 20 Mo    0.02555   -0.25457   -0.24387
 21 O     0.04676   -0.01946   -0.08696
 22 O     0.01348    0.03954    0.00354
 23 O     0.02669    0.04024    0.02320
 24 O     0.00107    0.00161    0.77065
 25 Mo    0.00197   -0.01367   -3.09764
 26 Mo   -0.00042   -0.00286    2.36597
 27 O     2.47549   -0.00025   -0.42874
 28 O    -2.47522   -0.00122   -0.42915
 29 O    -0.00110    0.02791    2.36876
 30 O    -0.00012   -0.01086   -3.01779
 31 Mo    0.00062    0.22961    0.08459
 32 Mo    0.00755   -0.02497   -0.36012
 33 O     2.62877   -0.01792   -0.24400
 34 O    -2.62960   -0.02111   -0.24795
 35 O    -0.00244    0.07428    2.22064
 36 O     0.00435   -0.00167   -0.00260
 37 Mo   -0.00328    0.13010    0.10890
 38 Mo   -0.00463   -0.00502   -0.01631
 39 O    -0.00775   -0.02066   -0.00461
 40 O     0.00411   -0.01655    0.00061
 41 O     0.04527   -0.23522    0.31635
 42 O    -0.00678   -0.01332    0.00606
 43 Mo    0.15059   -0.01245   -0.02342
 44 Mo   -0.39296   -0.12752    1.44056
 45 O    -0.25221    0.08927   -0.00035
 46 O     0.03973   -0.13872   -0.08869
 47 O     0.00412   -0.02851    0.01488
 48 O     0.00172    0.00544    0.76973
 49 Mo   -0.00361   -0.01262   -3.09227
 50 Mo    0.00034    0.00124    2.35417
 51 O     2.46571    0.00022   -0.42911
 52 O    -2.46545   -0.00041   -0.42856
 53 O     0.00060    0.02528    2.37253
 54 O    -0.00091    0.00917   -3.01273
 55 Mo    0.00390   -0.02651    0.28211
 56 Mo   -0.00079   -0.06616   -0.20444
 57 O     2.61435    0.02453   -0.25718
 58 O    -2.62228    0.02914   -0.26440
 59 O    -0.00169   -0.03752    2.41501
 60 O     0.00929   -0.02105    0.05279
 61 Mo   -0.07227    0.14208   -0.12880
 62 Mo   -0.01304   -0.02039    0.00701
 63 O    -0.00215    0.00567    0.00605
 64 O     0.01594    0.00187    0.00435
 65 O     0.00668   -0.04516    0.03080
 66 O    -0.01188    0.00039   -0.00955
 67 Mo    0.12987    0.10924    0.09278
 68 Mo   -0.12357   -0.00985    0.19171
 69 O    -0.13895   -0.28190    0.31616
 70 O     0.00868   -0.00865   -0.11975
 71 O    -0.01424   -0.01053   -0.08695
 72 N     0.02207    0.01638    0.09909
 73 N    -0.04875   -0.10369    0.03160
 74 O     0.12749    0.37777   -1.09698
 75 H     0.42904    0.46458   -0.87346

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.664823    1.261462   24.732631    ( 0.0000,  0.0000,  0.0000)
  73 N      3.879404    1.142426   25.815039    ( 0.0000,  0.0000,  0.0000)
  74 O      3.268151    3.963583   24.687788    ( 0.0000,  0.0000,  0.0000)
  75 H      2.565487    3.555838   25.254395    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:40:20  -3.01   +inf  -640.662141    3      1      
iter:   2  01:43:01  -3.15  -2.88  -641.415638    3      1      
iter:   3  01:45:41  -3.50  -2.19  -640.649317    3      1      
iter:   4  01:48:22  -4.23  -3.76  -640.649491    3      1      
iter:   5  01:50:52  -4.60  -3.83  -640.649349    3      1      
iter:   6  01:52:58  -4.84  -3.96  -640.649196    3      1      
iter:   7  01:55:12  -4.96  -4.01  -640.649893    2      1      
iter:   8  01:57:40  -5.00  -3.95  -640.647144    2      1      
iter:   9  02:00:08  -5.40  -3.56  -640.649161    2      1      
iter:  10  02:02:29  -5.69  -4.31  -640.649128    2      1      
iter:  11  02:04:38  -6.09  -4.46  -640.648894    2      1      
iter:  12  02:06:47  -6.36  -4.52  -640.648745    2      1      
iter:  13  02:09:01  -6.74  -4.43  -640.648896    2      1      
iter:  14  02:11:42  -6.79  -4.75  -640.648712    2      1      
iter:  15  02:14:23  -6.94  -4.52  -640.649278    2      1      
iter:  16  02:17:04  -7.49  -4.52  -640.649135    2      1      

Converged after 16 iterations.

Dipole moment: (-56.358003, -48.225859, -0.162266) |e|*Ang

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

Kinetic:       +212.535231
Potential:     -424.192204
External:        +0.000000
XC:            -441.368451
Entropy (-ST):   -1.298873
Local:          +13.025726
--------------------------
Free energy:   -641.298572
Extrapolated:  -640.649135

Fermi level: -5.01662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.92682    0.06432
  0   319     -4.90885    0.05643
  0   320     -4.88685    0.04768
  0   321     -4.79776    0.02240

  1   318     -5.13800    0.34265
  1   319     -5.11643    0.32475
  1   320     -5.06847    0.27857
  1   321     -5.05881    0.26841



Forces in eV/Ang:
  0 O    -0.00289    0.00174    0.77162
  1 Mo    0.00243   -0.01319   -3.08379
  2 Mo    0.00050    0.00229    2.36637
  3 O     2.47118    0.00093   -0.42605
  4 O    -2.47211    0.00041   -0.42611
  5 O     0.00030    0.00958    2.38569
  6 O    -0.00083    0.00629   -3.04418
  7 Mo    0.00070   -0.17740    0.00773
  8 Mo   -0.01157    0.04228   -0.45101
  9 O     2.60252    0.03097   -0.19782
 10 O    -2.59840    0.03237   -0.19590
 11 O     0.00059    0.00109    2.29938
 12 O    -0.00231   -0.00870   -0.00282
 13 Mo    0.02065   -0.03673   -0.02283
 14 Mo   -0.01437    0.01389   -0.00057
 15 O     0.01606    0.00209   -0.01486
 16 O    -0.00190    0.00341   -0.00553
 17 O    -0.02988   -0.06129    0.01661
 18 O    -0.00122   -0.01697   -0.00505
 19 Mo    0.00184   -0.04591   -0.00316
 20 Mo    0.01922   -0.25332   -0.25046
 21 O     0.04640   -0.01905   -0.08689
 22 O     0.01444    0.04080    0.00519
 23 O     0.02785    0.04039    0.02384
 24 O     0.00110    0.00158    0.77104
 25 Mo    0.00196   -0.01369   -3.09806
 26 Mo   -0.00044   -0.00285    2.36570
 27 O     2.47515   -0.00025   -0.42877
 28 O    -2.47487   -0.00123   -0.42919
 29 O    -0.00113    0.02785    2.36846
 30 O    -0.00013   -0.01083   -3.01804
 31 Mo    0.00063    0.22965    0.08418
 32 Mo    0.00773   -0.02504   -0.36059
 33 O     2.62868   -0.01788   -0.24392
 34 O    -2.62952   -0.02117   -0.24788
 35 O    -0.00242    0.07432    2.22060
 36 O     0.00441   -0.00190   -0.00178
 37 Mo   -0.00448    0.13187    0.10824
 38 Mo   -0.00433   -0.00515   -0.01682
 39 O    -0.00743   -0.02078   -0.00453
 40 O     0.00397   -0.01649    0.00075
 41 O     0.04795   -0.23783    0.32229
 42 O    -0.00706   -0.01341    0.00642
 43 Mo    0.15617   -0.01082   -0.02281
 44 Mo   -0.41940   -0.14180    1.45947
 45 O    -0.25369    0.09152    0.00507
 46 O     0.03673   -0.14713   -0.09845
 47 O     0.00170   -0.02804    0.01329
 48 O     0.00171    0.00543    0.77005
 49 Mo   -0.00362   -0.01244   -3.09261
 50 Mo    0.00035    0.00123    2.35391
 51 O     2.46537    0.00024   -0.42915
 52 O    -2.46511   -0.00042   -0.42860
 53 O     0.00058    0.02524    2.37226
 54 O    -0.00093    0.00912   -3.01300
 55 Mo    0.00392   -0.02653    0.28173
 56 Mo   -0.00077   -0.06615   -0.20493
 57 O     2.61421    0.02446   -0.25711
 58 O    -2.62219    0.02912   -0.26433
 59 O    -0.00164   -0.03748    2.41489
 60 O     0.00928   -0.02140    0.05356
 61 Mo   -0.07321    0.14472   -0.13141
 62 Mo   -0.01310   -0.02015    0.00659
 63 O    -0.00171    0.00549    0.00647
 64 O     0.01565    0.00169    0.00480
 65 O     0.00684   -0.04572    0.03077
 66 O    -0.01221    0.00084   -0.00961
 67 Mo    0.13604    0.10816    0.09609
 68 Mo   -0.12752   -0.00766    0.19156
 69 O    -0.14045   -0.28714    0.32469
 70 O     0.00851   -0.00794   -0.11800
 71 O    -0.01491   -0.01055   -0.08828
 72 N     0.02626    0.02399    0.11173
 73 N    -0.07394   -0.13078   -0.00405
 74 O     0.13054    0.39016   -1.11982
 75 H     0.43742    0.48173   -0.87089

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.667385    1.258155   24.733042    ( 0.0000,  0.0000,  0.0000)
  73 N      3.888316    1.135660   25.813652    ( 0.0000,  0.0000,  0.0000)
  74 O      3.257127    3.955576   24.691503    ( 0.0000,  0.0000,  0.0000)
  75 H      2.554038    3.537562   25.249514    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:33:51  -3.00   +inf  -640.681619    3      1      
iter:   2  02:36:32  -2.77  -2.67  -642.618249    3      1      
iter:   3  02:39:13  -3.10  -1.97  -640.633258    3      1      
iter:   4  02:41:49  -3.81  -3.37  -640.631302    3      1      
iter:   5  02:43:58  -4.29  -3.59  -640.631285    3      1      
iter:   6  02:46:21  -4.60  -3.83  -640.630649    3      1      
iter:   7  02:48:49  -4.85  -4.02  -640.631434    2      1      
iter:   8  02:51:16  -4.81  -3.89  -640.628871    2      1      
iter:   9  02:53:31  -5.33  -3.72  -640.630700    2      1      
iter:  10  02:55:39  -5.56  -4.17  -640.630457    2      1      
iter:  11  02:57:48  -5.80  -4.38  -640.630230    2      1      
iter:  12  03:00:04  -6.17  -4.44  -640.630140    2      1      
iter:  13  03:02:44  -6.44  -4.45  -640.630121    2      1      
iter:  14  03:05:25  -6.54  -4.57  -640.630211    2      1      
iter:  15  03:08:05  -6.85  -4.77  -640.630412    2      1      
iter:  16  03:10:45  -7.23  -4.84  -640.630187    2      1      
iter:  17  03:13:26  -7.48  -4.78  -640.630362    2      1      

Converged after 17 iterations.

Dipole moment: (-56.356228, -48.241186, -0.169317) |e|*Ang

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

Kinetic:       +212.461676
Potential:     -424.120344
External:        +0.000000
XC:            -441.350080
Entropy (-ST):   -1.299387
Local:          +13.028079
--------------------------
Free energy:   -641.280056
Extrapolated:  -640.630362

Fermi level: -5.02327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.93342    0.06430
  0   319     -4.91547    0.05642
  0   320     -4.89380    0.04779
  0   321     -4.80441    0.02239

  1   318     -5.14458    0.34259
  1   319     -5.12327    0.32491
  1   320     -5.07489    0.27833
  1   321     -5.06519    0.26813



Forces in eV/Ang:
  0 O    -0.00290    0.00175    0.77140
  1 Mo    0.00248   -0.01330   -3.08406
  2 Mo    0.00051    0.00228    2.36639
  3 O     2.47143    0.00094   -0.42603
  4 O    -2.47238    0.00041   -0.42611
  5 O     0.00030    0.00957    2.38580
  6 O    -0.00084    0.00628   -3.04437
  7 Mo    0.00071   -0.17736    0.00847
  8 Mo   -0.01167    0.04246   -0.45059
  9 O     2.60284    0.03099   -0.19765
 10 O    -2.59865    0.03244   -0.19562
 11 O     0.00061    0.00108    2.29947
 12 O    -0.00221   -0.00875   -0.00272
 13 Mo    0.02069   -0.03719   -0.02296
 14 Mo   -0.01445    0.01372   -0.00005
 15 O     0.01600    0.00204   -0.01447
 16 O    -0.00174    0.00344   -0.00508
 17 O    -0.02912   -0.06316    0.02128
 18 O    -0.00155   -0.01715   -0.00522
 19 Mo    0.00296   -0.04615   -0.00293
 20 Mo    0.01302   -0.25235   -0.26101
 21 O     0.04547   -0.01878   -0.08699
 22 O     0.01574    0.04166    0.00670
 23 O     0.02871    0.04023    0.02328
 24 O     0.00113    0.00157    0.77083
 25 Mo    0.00195   -0.01374   -3.09842
 26 Mo   -0.00045   -0.00286    2.36570
 27 O     2.47543   -0.00028   -0.42875
 28 O    -2.47515   -0.00126   -0.42917
 29 O    -0.00116    0.02779    2.36850
 30 O    -0.00013   -0.01093   -3.01819
 31 Mo    0.00062    0.22960    0.08483
 32 Mo    0.00790   -0.02512   -0.36028
 33 O     2.62904   -0.01791   -0.24370
 34 O    -2.62988   -0.02128   -0.24768
 35 O    -0.00241    0.07432    2.22089
 36 O     0.00443   -0.00197   -0.00106
 37 Mo   -0.00541    0.13367    0.10867
 38 Mo   -0.00423   -0.00515   -0.01625
 39 O    -0.00756   -0.02068   -0.00428
 40 O     0.00421   -0.01622    0.00109
 41 O     0.05044   -0.24062    0.32837
 42 O    -0.00757   -0.01379    0.00579
 43 Mo    0.15999   -0.01087   -0.02359
 44 Mo   -0.44171   -0.15517    1.47538
 45 O    -0.25564    0.09377    0.00981
 46 O     0.03373   -0.15597   -0.11008
 47 O    -0.00229   -0.02723    0.01045
 48 O     0.00170    0.00542    0.76975
 49 Mo   -0.00363   -0.01225   -3.09293
 50 Mo    0.00037    0.00126    2.35389
 51 O     2.46567    0.00027   -0.42915
 52 O    -2.46540   -0.00040   -0.42859
 53 O     0.00056    0.02525    2.37228
 54 O    -0.00095    0.00922   -3.01318
 55 Mo    0.00392   -0.02652    0.28247
 56 Mo   -0.00076   -0.06612   -0.20466
 57 O     2.61453    0.02439   -0.25689
 58 O    -2.62257    0.02911   -0.26411
 59 O    -0.00160   -0.03741    2.41508
 60 O     0.00924   -0.02177    0.05416
 61 Mo   -0.07381    0.14743   -0.13343
 62 Mo   -0.01324   -0.02008    0.00722
 63 O    -0.00199    0.00531    0.00676
 64 O     0.01606    0.00150    0.00518
 65 O     0.00703   -0.04617    0.03188
 66 O    -0.01256    0.00136   -0.01015
 67 Mo    0.14053    0.10822    0.09980
 68 Mo   -0.13092   -0.00565    0.18909
 69 O    -0.14293   -0.29250    0.33363
 70 O     0.00996   -0.00726   -0.11552
 71 O    -0.01561   -0.01080   -0.08963
 72 N     0.02761    0.02641    0.11812
 73 N    -0.05570   -0.12153   -0.01546
 74 O     0.16429    0.42910   -1.17170
 75 H     0.43225    0.48892   -0.85527

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.669819    1.255150   24.733626    ( 0.0000,  0.0000,  0.0000)
  73 N      3.897372    1.128872   25.812289    ( 0.0000,  0.0000,  0.0000)
  74 O      3.246055    3.947946   24.695102    ( 0.0000,  0.0000,  0.0000)
  75 H      2.542447    3.519468   25.245241    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:27:14  -3.03   +inf  -640.614205    3      1      
iter:   2  03:29:54  -3.40  -3.05  -640.988207    3      1      
iter:   3  03:32:34  -3.72  -2.35  -640.610379    3      1      
iter:   4  03:35:00  -4.42  -3.81  -640.610937    2      1      
iter:   5  03:37:17  -4.78  -3.95  -640.611296    3      1      
iter:   6  03:39:45  -4.91  -3.83  -640.610994    2      1      
iter:   7  03:42:13  -5.01  -4.07  -640.611661    2      1      
iter:   8  03:44:34  -5.25  -3.93  -640.609571    2      1      
iter:   9  03:46:43  -5.68  -3.90  -640.610754    2      1      
iter:  10  03:48:52  -5.99  -4.41  -640.610662    2      1      
iter:  11  03:51:02  -6.37  -4.56  -640.610442    2      1      
iter:  12  03:53:43  -6.45  -4.47  -640.610347    2      1      
iter:  13  03:56:23  -6.74  -4.41  -640.610737    2      1      
iter:  14  03:59:03  -6.87  -4.70  -640.610483    2      1      
iter:  15  04:01:44  -7.24  -4.71  -640.610711    2      1      
iter:  16  04:04:24  -7.57  -4.90  -640.610710    2      1      

Converged after 16 iterations.

Dipole moment: (-56.354243, -48.256134, -0.175565) |e|*Ang

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

Kinetic:       +212.368597
Potential:     -424.034158
External:        +0.000000
XC:            -441.321424
Entropy (-ST):   -1.299587
Local:          +13.026068
--------------------------
Free energy:   -641.260504
Extrapolated:  -640.610710

Fermi level: -5.02920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.93937    0.06431
  0   319     -4.92127    0.05637
  0   320     -4.89963    0.04775
  0   321     -4.81028    0.02238

  1   318     -5.15044    0.34254
  1   319     -5.12908    0.32481
  1   320     -5.08071    0.27822
  1   321     -5.07092    0.26792



Forces in eV/Ang:
  0 O    -0.00290    0.00179    0.77187
  1 Mo    0.00253   -0.01340   -3.08368
  2 Mo    0.00051    0.00230    2.36661
  3 O     2.47150    0.00094   -0.42596
  4 O    -2.47247    0.00040   -0.42605
  5 O     0.00029    0.00962    2.38602
  6 O    -0.00085    0.00630   -3.04404
  7 Mo    0.00071   -0.17741    0.00844
  8 Mo   -0.01176    0.04263   -0.45081
  9 O     2.60260    0.03095   -0.19786
 10 O    -2.59835    0.03243   -0.19574
 11 O     0.00063    0.00105    2.29961
 12 O    -0.00211   -0.00876   -0.00221
 13 Mo    0.02071   -0.03770   -0.02403
 14 Mo   -0.01458    0.01358   -0.00042
 15 O     0.01617    0.00211   -0.01479
 16 O    -0.00183    0.00362   -0.00531
 17 O    -0.02823   -0.06482    0.02576
 18 O    -0.00196   -0.01728   -0.00515
 19 Mo    0.00379   -0.04652   -0.00336
 20 Mo    0.00690   -0.24931   -0.26854
 21 O     0.04539   -0.01814   -0.08747
 22 O     0.01613    0.04257    0.00691
 23 O     0.02954    0.04087    0.02370
 24 O     0.00115    0.00154    0.77130
 25 Mo    0.00194   -0.01376   -3.09812
 26 Mo   -0.00046   -0.00284    2.36593
 27 O     2.47548   -0.00026   -0.42868
 28 O    -2.47520   -0.00126   -0.42910
 29 O    -0.00119    0.02773    2.36870
 30 O    -0.00014   -0.01086   -3.01782
 31 Mo    0.00061    0.22964    0.08467
 32 Mo    0.00808   -0.02514   -0.36069
 33 O     2.62883   -0.01785   -0.24385
 34 O    -2.62968   -0.02131   -0.24786
 35 O    -0.00240    0.07437    2.22090
 36 O     0.00451   -0.00216    0.00001
 37 Mo   -0.00643    0.13531    0.10822
 38 Mo   -0.00410   -0.00529   -0.01683
 39 O    -0.00726   -0.02080   -0.00463
 40 O     0.00404   -0.01620    0.00084
 41 O     0.05261   -0.24325    0.33499
 42 O    -0.00797   -0.01422    0.00623
 43 Mo    0.16548   -0.00922   -0.02321
 44 Mo   -0.46842   -0.17071    1.48918
 45 O    -0.25727    0.09532    0.01423
 46 O     0.03043   -0.16371   -0.12046
 47 O    -0.00363   -0.02672    0.00827
 48 O     0.00168    0.00540    0.77015
 49 Mo   -0.00363   -0.01207   -3.09252
 50 Mo    0.00038    0.00122    2.35413
 51 O     2.46573    0.00027   -0.42907
 52 O    -2.46545   -0.00042   -0.42852
 53 O     0.00054    0.02519    2.37254
 54 O    -0.00097    0.00913   -3.01282
 55 Mo    0.00390   -0.02655    0.28243
 56 Mo   -0.00072   -0.06616   -0.20501
 57 O     2.61422    0.02431   -0.25700
 58 O    -2.62230    0.02909   -0.26423
 59 O    -0.00156   -0.03740    2.41504
 60 O     0.00926   -0.02216    0.05505
 61 Mo   -0.07444    0.15000   -0.13610
 62 Mo   -0.01342   -0.01986    0.00660
 63 O    -0.00171    0.00512    0.00662
 64 O     0.01595    0.00135    0.00507
 65 O     0.00724   -0.04680    0.03250
 66 O    -0.01297    0.00192   -0.01006
 67 Mo    0.14645    0.10718    0.10250
 68 Mo   -0.13394   -0.00353    0.18733
 69 O    -0.14431   -0.29720    0.34114
 70 O     0.01025   -0.00718   -0.11320
 71 O    -0.01636   -0.01074   -0.09083
 72 N     0.04991    0.00423    0.11822
 73 N    -0.07961   -0.12524   -0.04608
 74 O     0.17148    0.41364   -1.19536
 75 H     0.43960    0.50345   -0.86238

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.669530    1.250105   24.732643    ( 0.0000,  0.0000,  0.0000)
  73 N      3.900724    1.115313   25.808485    ( 0.0000,  0.0000,  0.0000)
  74 O      3.237423    3.937985   24.697847    ( 0.0000,  0.0000,  0.0000)
  75 H      2.534250    3.499564   25.240022    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:20:50  -2.93   +inf  -640.633486    3      1      
iter:   2  04:23:31  -2.88  -2.72  -642.062895    3      1      
iter:   3  04:26:00  -3.25  -2.03  -640.592321    3      1      
iter:   4  04:28:08  -4.01  -3.49  -640.594513    3      1      
iter:   5  04:30:36  -4.42  -3.65  -640.593641    3      1      
iter:   6  04:33:04  -4.69  -3.79  -640.593428    3      1      
iter:   7  04:35:26  -4.81  -3.98  -640.594225    3      1      
iter:   8  04:37:34  -4.82  -3.81  -640.591594    2      1      
iter:   9  04:39:43  -5.30  -3.76  -640.593211    3      1      
iter:  10  04:41:52  -5.62  -4.14  -640.593131    2      1      
iter:  11  04:44:15  -5.92  -4.16  -640.592557    2      1      
iter:  12  04:46:56  -6.09  -4.29  -640.592367    2      1      
iter:  13  04:49:36  -6.36  -4.25  -640.592843    2      1      
iter:  14  04:52:16  -6.31  -4.64  -640.592510    2      1      
iter:  15  04:54:56  -6.64  -4.45  -640.592897    2      1      
iter:  16  04:57:37  -7.18  -4.75  -640.592927    2      1      
iter:  17  05:00:17  -7.22  -4.72  -640.592851    2      1      
iter:  18  05:02:57  -7.37  -4.75  -640.592927    2      1      
iter:  19  05:05:37  -7.47  -4.80  -640.592751    2      1      

Converged after 19 iterations.

Dipole moment: (-56.352616, -48.283871, -0.181981) |e|*Ang

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

Kinetic:       +212.505349
Potential:     -424.130861
External:        +0.000000
XC:            -441.345275
Entropy (-ST):   -1.300231
Local:          +13.028151
--------------------------
Free energy:   -641.242867
Extrapolated:  -640.592751

Fermi level: -5.03506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.94519    0.06429
  0   319     -4.92717    0.05638
  0   320     -4.90581    0.04787
  0   321     -4.81618    0.02239

  1   318     -5.15627    0.34252
  1   319     -5.13520    0.32503
  1   320     -5.08629    0.27793
  1   321     -5.07653    0.26765



Forces in eV/Ang:
  0 O    -0.00289    0.00182    0.77179
  1 Mo    0.00257   -0.01356   -3.08317
  2 Mo    0.00052    0.00231    2.36699
  3 O     2.47214    0.00094   -0.42566
  4 O    -2.47313    0.00039   -0.42577
  5 O     0.00029    0.00963    2.38661
  6 O    -0.00086    0.00630   -3.04403
  7 Mo    0.00074   -0.17734    0.00937
  8 Mo   -0.01182    0.04287   -0.45017
  9 O     2.60284    0.03093   -0.19726
 10 O    -2.59856    0.03246   -0.19506
 11 O     0.00066    0.00104    2.30002
 12 O    -0.00199   -0.00899   -0.00169
 13 Mo    0.02046   -0.03749   -0.02375
 14 Mo   -0.01459    0.01349   -0.00008
 15 O     0.01615    0.00209   -0.01397
 16 O    -0.00173    0.00372   -0.00446
 17 O    -0.02716   -0.06728    0.02803
 18 O    -0.00218   -0.01736   -0.00493
 19 Mo    0.00513   -0.04696   -0.00244
 20 Mo   -0.00074   -0.24812   -0.28424
 21 O     0.04472   -0.01807   -0.08756
 22 O     0.01629    0.04246    0.00752
 23 O     0.03055    0.04110    0.02444
 24 O     0.00118    0.00152    0.77124
 25 Mo    0.00192   -0.01378   -3.09771
 26 Mo   -0.00047   -0.00283    2.36629
 27 O     2.47613   -0.00026   -0.42838
 28 O    -2.47585   -0.00126   -0.42881
 29 O    -0.00121    0.02767    2.36928
 30 O    -0.00015   -0.01087   -3.01778
 31 Mo    0.00062    0.22951    0.08549
 32 Mo    0.00824   -0.02515   -0.36014
 33 O     2.62913   -0.01786   -0.24324
 34 O    -2.63003   -0.02138   -0.24725
 35 O    -0.00238    0.07439    2.22136
 36 O     0.00450   -0.00207    0.00109
 37 Mo   -0.00744    0.13688    0.10938
 38 Mo   -0.00401   -0.00531   -0.01634
 39 O    -0.00732   -0.02076   -0.00397
 40 O     0.00420   -0.01607    0.00157
 41 O     0.05438   -0.24614    0.34070
 42 O    -0.00844   -0.01464    0.00579
 43 Mo    0.16912   -0.00927   -0.02221
 44 Mo   -0.48616   -0.18513    1.49668
 45 O    -0.26011    0.09618    0.01721
 46 O     0.02805   -0.17166   -0.13258
 47 O    -0.00648   -0.02538    0.00620
 48 O     0.00165    0.00538    0.76998
 49 Mo   -0.00362   -0.01186   -3.09203
 50 Mo    0.00039    0.00121    2.35448
 51 O     2.46639    0.00028   -0.42878
 52 O    -2.46611   -0.00042   -0.42822
 53 O     0.00052    0.02516    2.37316
 54 O    -0.00099    0.00914   -3.01279
 55 Mo    0.00391   -0.02654    0.28332
 56 Mo   -0.00074   -0.06624   -0.20455
 57 O     2.61449    0.02424   -0.25639
 58 O    -2.62260    0.02907   -0.26360
 59 O    -0.00153   -0.03735    2.41536
 60 O     0.00918   -0.02271    0.05606
 61 Mo   -0.07476    0.15273   -0.13835
 62 Mo   -0.01348   -0.01984    0.00717
 63 O    -0.00190    0.00493    0.00729
 64 O     0.01632    0.00122    0.00578
 65 O     0.00726   -0.04754    0.03390
 66 O    -0.01316    0.00222   -0.01037
 67 Mo    0.14963    0.10723    0.10746
 68 Mo   -0.13612   -0.00036    0.18354
 69 O    -0.14648   -0.30204    0.34932
 70 O     0.01310   -0.00886   -0.10748
 71 O    -0.01676   -0.01121   -0.09105
 72 N     0.02698   -0.00553   -0.00519
 73 N    -0.06770   -0.10742    0.10579
 74 O     0.18731    0.45016   -1.19737
 75 H     0.43159    0.51189   -0.84910

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.668392    1.244642   24.733123    ( 0.0000,  0.0000,  0.0000)
  73 N      3.901968    1.100107   25.807046    ( 0.0000,  0.0000,  0.0000)
  74 O      3.227748    3.929016   24.700728    ( 0.0000,  0.0000,  0.0000)
  75 H      2.528284    3.481362   25.238207    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:11:26  -2.96   +inf  -640.575680    3      1      
iter:   2  05:14:07  -3.80  -3.49  -640.573774    3      1      
iter:   3  05:16:48  -4.30  -3.30  -640.578468    3      1      
iter:   4  05:19:29  -4.71  -3.46  -640.572944    3      1      
iter:   5  05:22:02  -4.95  -3.64  -640.575139    3      1      
iter:   6  05:24:30  -4.88  -3.81  -640.573986    3      1      
iter:   7  05:26:58  -5.07  -4.13  -640.574936    2      1      
iter:   8  05:29:19  -5.35  -3.91  -640.573814    2      1      
iter:   9  05:31:28  -5.55  -4.09  -640.573516    3      1      
iter:  10  05:33:37  -6.15  -4.40  -640.573706    2      1      
iter:  11  05:35:46  -6.36  -4.58  -640.573342    2      1      
iter:  12  05:38:24  -6.45  -4.33  -640.573639    2      1      
iter:  13  05:41:05  -6.75  -4.74  -640.573620    2      1      
iter:  14  05:43:45  -7.13  -4.71  -640.573834    2      1      
iter:  15  05:46:26  -7.14  -4.64  -640.573729    2      1      
iter:  16  05:49:06  -7.54  -5.05  -640.573736    2      1      

Converged after 16 iterations.

Dipole moment: (-56.350588, -48.315971, -0.186536) |e|*Ang

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

Kinetic:       +212.452805
Potential:     -424.070057
External:        +0.000000
XC:            -441.334447
Entropy (-ST):   -1.300475
Local:          +13.028200
--------------------------
Free energy:   -641.223974
Extrapolated:  -640.573736

Fermi level: -5.03975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.94997    0.06433
  0   319     -4.93170    0.05631
  0   320     -4.91035    0.04781
  0   321     -4.82077    0.02237

  1   318     -5.16097    0.34253
  1   319     -5.13978    0.32494
  1   320     -5.09079    0.27773
  1   321     -5.08099    0.26740



Forces in eV/Ang:
  0 O    -0.00287    0.00184    0.77180
  1 Mo    0.00261   -0.01370   -3.08412
  2 Mo    0.00052    0.00230    2.36588
  3 O     2.47169    0.00094   -0.42593
  4 O    -2.47268    0.00039   -0.42605
  5 O     0.00029    0.00967    2.38648
  6 O    -0.00086    0.00628   -3.04440
  7 Mo    0.00074   -0.17743    0.00923
  8 Mo   -0.01187    0.04307   -0.45037
  9 O     2.60278    0.03091   -0.19746
 10 O    -2.59845    0.03248   -0.19519
 11 O     0.00067    0.00103    2.29994
 12 O    -0.00176   -0.00898   -0.00157
 13 Mo    0.02043   -0.03786   -0.02454
 14 Mo   -0.01481    0.01322    0.00015
 15 O     0.01624    0.00205   -0.01414
 16 O    -0.00181    0.00388   -0.00445
 17 O    -0.02572   -0.06967    0.03129
 18 O    -0.00260   -0.01759   -0.00491
 19 Mo    0.00619   -0.04656   -0.00314
 20 Mo   -0.00763   -0.24536   -0.29187
 21 O     0.04411   -0.01761   -0.08665
 22 O     0.01607    0.04281    0.00808
 23 O     0.03159    0.04148    0.02426
 24 O     0.00120    0.00148    0.77125
 25 Mo    0.00188   -0.01379   -3.09873
 26 Mo   -0.00047   -0.00282    2.36520
 27 O     2.47567   -0.00027   -0.42865
 28 O    -2.47540   -0.00127   -0.42907
 29 O    -0.00124    0.02758    2.36917
 30 O    -0.00015   -0.01087   -3.01810
 31 Mo    0.00061    0.22962    0.08525
 32 Mo    0.00841   -0.02523   -0.36055
 33 O     2.62910   -0.01783   -0.24340
 34 O    -2.63003   -0.02143   -0.24745
 35 O    -0.00238    0.07445    2.22145
 36 O     0.00454   -0.00222    0.00179
 37 Mo   -0.00849    0.13843    0.10908
 38 Mo   -0.00398   -0.00545   -0.01666
 39 O    -0.00708   -0.02065   -0.00416
 40 O     0.00403   -0.01597    0.00155
 41 O     0.05687   -0.24902    0.34993
 42 O    -0.00881   -0.01489    0.00600
 43 Mo    0.17433   -0.00845   -0.02156
 44 Mo   -0.50976   -0.20111    1.50618
 45 O    -0.26270    0.09660    0.02178
 46 O     0.02412   -0.18018   -0.14420
 47 O    -0.00849   -0.02422    0.00289
 48 O     0.00160    0.00538    0.76990
 49 Mo   -0.00359   -0.01167   -3.09296
 50 Mo    0.00040    0.00122    2.35339
 51 O     2.46595    0.00030   -0.42904
 52 O    -2.46567   -0.00042   -0.42849
 53 O     0.00048    0.02514    2.37307
 54 O    -0.00100    0.00915   -3.01315
 55 Mo    0.00389   -0.02661    0.28326
 56 Mo   -0.00072   -0.06621   -0.20493
 57 O     2.61447    0.02417   -0.25654
 58 O    -2.62258    0.02904   -0.26374
 59 O    -0.00150   -0.03732    2.41528
 60 O     0.00910   -0.02326    0.05686
 61 Mo   -0.07481    0.15584   -0.14126
 62 Mo   -0.01371   -0.01953    0.00697
 63 O    -0.00160    0.00458    0.00751
 64 O     0.01620    0.00100    0.00606
 65 O     0.00754   -0.04851    0.03405
 66 O    -0.01349    0.00265   -0.01068
 67 Mo    0.15418    0.10479    0.11025
 68 Mo   -0.13773    0.00279    0.18136
 69 O    -0.14741   -0.30617    0.35630
 70 O     0.01388   -0.01042   -0.10233
 71 O    -0.01728   -0.01066   -0.09167
 72 N     0.03072   -0.02727   -0.04279
 73 N    -0.03403   -0.12589    0.14369
 74 O     0.26805    0.48363   -1.24069
 75 H     0.39403    0.50321   -0.82082

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.667989    1.239644   24.733310    ( 0.0000,  0.0000,  0.0000)
  73 N      3.904566    1.086354   25.805430    ( 0.0000,  0.0000,  0.0000)
  74 O      3.218021    3.920099   24.703640    ( 0.0000,  0.0000,  0.0000)
  75 H      2.521062    3.463468   25.236104    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:12:21  -2.99   +inf  -640.553643    3      1      
iter:   2  06:14:27  -3.57  -3.19  -640.753329    3      1      
iter:   3  06:16:51  -3.95  -2.50  -640.553080    3      1      
iter:   4  06:19:19  -4.52  -3.72  -640.553640    3      1      
iter:   5  06:21:47  -4.91  -3.89  -640.554262    3      1      
iter:   6  06:24:06  -4.88  -3.91  -640.553959    3      1      
iter:   7  06:26:15  -5.08  -4.06  -640.554550    2      1      
iter:   8  06:28:24  -5.27  -3.94  -640.553019    3      1      
iter:   9  06:30:32  -5.75  -4.24  -640.553499    2      1      
iter:  10  06:33:10  -6.15  -4.55  -640.553427    2      1      
iter:  11  06:35:51  -6.32  -4.67  -640.553193    2      1      
iter:  12  06:38:32  -6.57  -4.45  -640.553583    2      1      
iter:  13  06:41:12  -6.99  -4.64  -640.553524    2      1      
iter:  14  06:43:53  -7.24  -4.85  -640.553351    2      1      
iter:  15  06:46:33  -7.26  -4.67  -640.553542    2      1      
iter:  16  06:49:14  -7.47  -5.04  -640.553537    2      1      

Converged after 16 iterations.

Dipole moment: (-56.348693, -48.346612, -0.191577) |e|*Ang

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

Kinetic:       +212.364849
Potential:     -423.984104
External:        +0.000000
XC:            -441.313792
Entropy (-ST):   -1.300785
Local:          +13.029902
--------------------------
Free energy:   -641.203930
Extrapolated:  -640.553537

Fermi level: -5.04459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.95482    0.06434
  0   319     -4.93641    0.05626
  0   320     -4.91510    0.04778
  0   321     -4.82560    0.02237

  1   318     -5.16575    0.34248
  1   319     -5.14452    0.32485
  1   320     -5.09542    0.27752
  1   321     -5.08562    0.26719



Forces in eV/Ang:
  0 O    -0.00285    0.00187    0.77226
  1 Mo    0.00265   -0.01383   -3.08429
  2 Mo    0.00053    0.00230    2.36618
  3 O     2.47148    0.00094   -0.42600
  4 O    -2.47249    0.00038   -0.42614
  5 O     0.00029    0.00972    2.38601
  6 O    -0.00087    0.00629   -3.04447
  7 Mo    0.00074   -0.17747    0.00895
  8 Mo   -0.01191    0.04327   -0.45063
  9 O     2.60261    0.03087   -0.19773
 10 O    -2.59824    0.03247   -0.19539
 11 O     0.00069    0.00102    2.30015
 12 O    -0.00161   -0.00891   -0.00131
 13 Mo    0.02029   -0.03803   -0.02564
 14 Mo   -0.01487    0.01303   -0.00078
 15 O     0.01637    0.00207   -0.01460
 16 O    -0.00188    0.00403   -0.00486
 17 O    -0.02457   -0.07201    0.03452
 18 O    -0.00294   -0.01792   -0.00543
 19 Mo    0.00717   -0.04783   -0.00355
 20 Mo   -0.01420   -0.24261   -0.29998
 21 O     0.04400   -0.01697   -0.08680
 22 O     0.01558    0.04298    0.00752
 23 O     0.03203    0.04196    0.02547
 24 O     0.00123    0.00144    0.77173
 25 Mo    0.00184   -0.01382   -3.09899
 26 Mo   -0.00048   -0.00281    2.36549
 27 O     2.47546   -0.00027   -0.42872
 28 O    -2.47519   -0.00128   -0.42913
 29 O    -0.00126    0.02751    2.36872
 30 O    -0.00016   -0.01084   -3.01816
 31 Mo    0.00061    0.22964    0.08487
 32 Mo    0.00858   -0.02530   -0.36109
 33 O     2.62900   -0.01780   -0.24362
 34 O    -2.62996   -0.02149   -0.24770
 35 O    -0.00238    0.07448    2.22147
 36 O     0.00458   -0.00241    0.00262
 37 Mo   -0.00965    0.13991    0.10852
 38 Mo   -0.00383   -0.00547   -0.01757
 39 O    -0.00681   -0.02065   -0.00466
 40 O     0.00391   -0.01588    0.00107
 41 O     0.05897   -0.25171    0.35751
 42 O    -0.00910   -0.01500    0.00633
 43 Mo    0.17956   -0.00616   -0.02072
 44 Mo   -0.53327   -0.21670    1.51561
 45 O    -0.26520    0.09695    0.02602
 46 O     0.02094   -0.18841   -0.15632
 47 O    -0.01073   -0.02292   -0.00031
 48 O     0.00156    0.00538    0.77027
 49 Mo   -0.00357   -0.01146   -3.09312
 50 Mo    0.00041    0.00122    2.35369
 51 O     2.46575    0.00030   -0.42912
 52 O    -2.46546   -0.00043   -0.42856
 53 O     0.00045    0.02510    2.37266
 54 O    -0.00102    0.00913   -3.01322
 55 Mo    0.00387   -0.02662    0.28291
 56 Mo   -0.00071   -0.06622   -0.20552
 57 O     2.61432    0.02412   -0.25680
 58 O    -2.62243    0.02902   -0.26399
 59 O    -0.00148   -0.03728    2.41519
 60 O     0.00905   -0.02374    0.05764
 61 Mo   -0.07506    0.15872   -0.14448
 62 Mo   -0.01384   -0.01939    0.00627
 63 O    -0.00137    0.00430    0.00735
 64 O     0.01614    0.00084    0.00585
 65 O     0.00767   -0.04922    0.03441
 66 O    -0.01375    0.00298   -0.01064
 67 Mo    0.15879    0.10311    0.11385
 68 Mo   -0.13975    0.00544    0.17911
 69 O    -0.14816   -0.31047    0.36287
 70 O     0.01464   -0.01219   -0.09783
 71 O    -0.01796   -0.01089   -0.09276
 72 N     0.03304   -0.03603   -0.03368
 73 N    -0.03144   -0.09659    0.14264
 74 O     0.33566    0.50755   -1.26164
 75 H     0.38201    0.50817   -0.81064

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.667195    1.238352   24.734211    ( 0.0000,  0.0000,  0.0000)
  73 N      3.900649    1.083822   25.807129    ( 0.0000,  0.0000,  0.0000)
  74 O      3.218903    3.920785   24.702868    ( 0.0000,  0.0000,  0.0000)
  75 H      2.524426    3.463946   25.238926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:06:07  -4.10   +inf  -640.553281    3      1      
iter:   2  07:08:20  -4.05  -3.32  -640.678249    3      1      
iter:   3  07:10:41  -4.28  -2.62  -640.555019    3      1      
iter:   4  07:13:09  -5.01  -3.99  -640.555122    3      1      
iter:   5  07:15:37  -5.31  -4.36  -640.554594    2      1      
iter:   6  07:17:58  -5.61  -4.32  -640.554900    2      1      
iter:   7  07:20:07  -5.82  -4.57  -640.554826    2      1      
iter:   8  07:22:16  -6.14  -4.68  -640.554800    2      1      
iter:   9  07:24:25  -6.60  -4.72  -640.555013    2      1      
iter:  10  07:26:56  -6.95  -4.86  -640.554852    2      1      
iter:  11  07:29:36  -7.27  -4.87  -640.554979    2      1      
iter:  12  07:32:16  -7.33  -5.06  -640.555003    2      1      
iter:  13  07:34:56  -7.65  -4.98  -640.554960    2      1      

Converged after 13 iterations.

Dipole moment: (-56.348593, -48.353044, -0.189157) |e|*Ang

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

Kinetic:       +212.306954
Potential:     -423.942274
External:        +0.000000
XC:            -441.301869
Entropy (-ST):   -1.300862
Local:          +13.032660
--------------------------
Free energy:   -641.205391
Extrapolated:  -640.554960

Fermi level: -5.04209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.95223    0.06430
  0   319     -4.93389    0.05625
  0   320     -4.91270    0.04782
  0   321     -4.82312    0.02237

  1   318     -5.16318    0.34242
  1   319     -5.14201    0.32484
  1   320     -5.09287    0.27746
  1   321     -5.08305    0.26710



Forces in eV/Ang:
  0 O    -0.00285    0.00186    0.77208
  1 Mo    0.00265   -0.01385   -3.08324
  2 Mo    0.00052    0.00229    2.36733
  3 O     2.47186    0.00093   -0.42546
  4 O    -2.47287    0.00037   -0.42560
  5 O     0.00029    0.00972    2.38660
  6 O    -0.00087    0.00629   -3.04383
  7 Mo    0.00077   -0.17741    0.00914
  8 Mo   -0.01195    0.04325   -0.45033
  9 O     2.60259    0.03089   -0.19748
 10 O    -2.59822    0.03250   -0.19514
 11 O     0.00071    0.00102    2.30015
 12 O    -0.00164   -0.00886   -0.00118
 13 Mo    0.02004   -0.03814   -0.02531
 14 Mo   -0.01459    0.01296   -0.00023
 15 O     0.01624    0.00212   -0.01416
 16 O    -0.00178    0.00404   -0.00454
 17 O    -0.02519   -0.07185    0.03779
 18 O    -0.00274   -0.01776   -0.00516
 19 Mo    0.00733   -0.04721   -0.00665
 20 Mo   -0.01204   -0.24310   -0.30289
 21 O     0.04462   -0.01650   -0.08931
 22 O     0.01483    0.04259    0.00462
 23 O     0.03040    0.04211    0.02455
 24 O     0.00123    0.00145    0.77155
 25 Mo    0.00184   -0.01380   -3.09795
 26 Mo   -0.00048   -0.00280    2.36662
 27 O     2.47585   -0.00027   -0.42818
 28 O    -2.47558   -0.00128   -0.42860
 29 O    -0.00125    0.02752    2.36927
 30 O    -0.00015   -0.01085   -3.01753
 31 Mo    0.00064    0.22958    0.08506
 32 Mo    0.00855   -0.02530   -0.36079
 33 O     2.62896   -0.01783   -0.24338
 34 O    -2.62993   -0.02151   -0.24743
 35 O    -0.00236    0.07448    2.22147
 36 O     0.00450   -0.00240    0.00262
 37 Mo   -0.00982    0.14002    0.10840
 38 Mo   -0.00363   -0.00560   -0.01698
 39 O    -0.00691   -0.02063   -0.00423
 40 O     0.00401   -0.01586    0.00138
 41 O     0.05872   -0.25214    0.35919
 42 O    -0.00913   -0.01521    0.00600
 43 Mo    0.17941   -0.00638   -0.02207
 44 Mo   -0.53245   -0.21468    1.51275
 45 O    -0.26461    0.09596    0.02446
 46 O     0.02067   -0.18901   -0.15946
 47 O    -0.01145   -0.02208   -0.00021
 48 O     0.00156    0.00538    0.77010
 49 Mo   -0.00356   -0.01146   -3.09210
 50 Mo    0.00041    0.00122    2.35483
 51 O     2.46613    0.00031   -0.42859
 52 O    -2.46584   -0.00042   -0.42803
 53 O     0.00046    0.02509    2.37320
 54 O    -0.00101    0.00915   -3.01260
 55 Mo    0.00389   -0.02664    0.28306
 56 Mo   -0.00075   -0.06620   -0.20527
 57 O     2.61431    0.02413   -0.25653
 58 O    -2.62241    0.02902   -0.26370
 59 O    -0.00148   -0.03728    2.41518
 60 O     0.00901   -0.02383    0.05781
 61 Mo   -0.07512    0.15887   -0.14476
 62 Mo   -0.01362   -0.01921    0.00680
 63 O    -0.00149    0.00426    0.00759
 64 O     0.01621    0.00083    0.00605
 65 O     0.00744   -0.04894    0.03482
 66 O    -0.01358    0.00317   -0.01098
 67 Mo    0.15861    0.10223    0.11288
 68 Mo   -0.14023    0.00415    0.17575
 69 O    -0.14818   -0.31048    0.36174
 70 O     0.01500   -0.01173   -0.09861
 71 O    -0.01775   -0.01121   -0.09353
 72 N     0.04058   -0.03896   -0.00020
 73 N    -0.03941   -0.09703    0.09757
 74 O     0.33867    0.49954   -1.25818
 75 H     0.39505    0.51741   -0.81821

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.663367    1.237859   24.735488    ( 0.0000,  0.0000,  0.0000)
  73 N      3.882828    1.080998   25.811814    ( 0.0000,  0.0000,  0.0000)
  74 O      3.230431    3.927575   24.697959    ( 0.0000,  0.0000,  0.0000)
  75 H      2.541704    3.480086   25.250476    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:45:23  -2.80   +inf  -640.575349    3      1      
iter:   2  07:47:32  -3.64  -3.69  -640.574362    3      1      
iter:   3  07:49:41  -4.12  -3.56  -640.581097    3      1      
iter:   4  07:51:49  -4.49  -3.37  -640.574137    2      1      
iter:   5  07:53:58  -4.75  -3.59  -640.574362    3      1      
iter:   6  07:56:07  -4.67  -3.72  -640.575125    3      1      
iter:   7  07:58:16  -4.74  -4.10  -640.574160    2      1      
iter:   8  08:00:34  -5.19  -3.90  -640.575055    2      1      
iter:   9  08:03:15  -5.58  -4.36  -640.574932    2      1      
iter:  10  08:05:56  -6.08  -4.48  -640.574932    2      1      
iter:  11  08:08:42  -6.11  -4.40  -640.575516    3      1      
iter:  12  08:11:24  -6.29  -4.16  -640.574880    2      1      
iter:  13  08:14:04  -6.48  -4.68  -640.574969    2      1      
iter:  14  08:16:45  -6.89  -4.71  -640.574710    2      1      
iter:  15  08:19:26  -7.00  -4.62  -640.574793    2      1      
iter:  16  08:22:07  -7.03  -4.81  -640.574904    2      1      
iter:  17  08:24:48  -7.60  -5.00  -640.574816    2      1      

Converged after 17 iterations.

Dipole moment: (-56.350329, -48.357378, -0.178771) |e|*Ang

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

Kinetic:       +212.230246
Potential:     -423.896014
External:        +0.000000
XC:            -441.290889
Entropy (-ST):   -1.300976
Local:          +13.032329
--------------------------
Free energy:   -641.225304
Extrapolated:  -640.574816

Fermi level: -5.03185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.94198    0.06429
  0   319     -4.92378    0.05630
  0   320     -4.90270    0.04791
  0   321     -4.81297    0.02239

  1   318     -5.15297    0.34245
  1   319     -5.13210    0.32513
  1   320     -5.08250    0.27733
  1   321     -5.07279    0.26708



Forces in eV/Ang:
  0 O    -0.00285    0.00183    0.77146
  1 Mo    0.00261   -0.01381   -3.08309
  2 Mo    0.00052    0.00228    2.36676
  3 O     2.47227    0.00094   -0.42581
  4 O    -2.47326    0.00038   -0.42593
  5 O     0.00030    0.00967    2.38650
  6 O    -0.00086    0.00629   -3.04433
  7 Mo    0.00074   -0.17736    0.00935
  8 Mo   -0.01190    0.04321   -0.45004
  9 O     2.60305    0.03087   -0.19725
 10 O    -2.59870    0.03245   -0.19502
 11 O     0.00068    0.00105    2.30021
 12 O    -0.00166   -0.00913   -0.00110
 13 Mo    0.02023   -0.03819   -0.02381
 14 Mo   -0.01446    0.01294    0.00077
 15 O     0.01613    0.00210   -0.01351
 16 O    -0.00189    0.00391   -0.00394
 17 O    -0.02705   -0.07092    0.03864
 18 O    -0.00251   -0.01750   -0.00405
 19 Mo    0.00675   -0.04641   -0.00669
 20 Mo   -0.00348   -0.24703   -0.29520
 21 O     0.04424   -0.01730   -0.08802
 22 O     0.01463    0.04143    0.00610
 23 O     0.02972    0.04079    0.02352
 24 O     0.00122    0.00146    0.77092
 25 Mo    0.00183   -0.01374   -3.09774
 26 Mo   -0.00047   -0.00279    2.36606
 27 O     2.47626   -0.00028   -0.42853
 28 O    -2.47599   -0.00127   -0.42893
 29 O    -0.00122    0.02755    2.36930
 30 O    -0.00013   -0.01084   -3.01804
 31 Mo    0.00065    0.22951    0.08530
 32 Mo    0.00842   -0.02529   -0.36038
 33 O     2.62938   -0.01781   -0.24324
 34 O    -2.63035   -0.02145   -0.24728
 35 O    -0.00238    0.07444    2.22164
 36 O     0.00440   -0.00234    0.00233
 37 Mo   -0.00878    0.13904    0.10920
 38 Mo   -0.00378   -0.00540   -0.01532
 39 O    -0.00702   -0.02047   -0.00351
 40 O     0.00395   -0.01586    0.00200
 41 O     0.05656   -0.25086    0.35946
 42 O    -0.00885   -0.01494    0.00581
 43 Mo    0.17485   -0.00836   -0.02173
 44 Mo   -0.50731   -0.19855    1.49626
 45 O    -0.26363    0.09341    0.01912
 46 O     0.02468   -0.18449   -0.15365
 47 O    -0.01153   -0.02095    0.00152
 48 O     0.00156    0.00540    0.76951
 49 Mo   -0.00356   -0.01159   -3.09192
 50 Mo    0.00039    0.00122    2.35426
 51 O     2.46655    0.00029   -0.42891
 52 O    -2.46627   -0.00042   -0.42836
 53 O     0.00048    0.02514    2.37318
 54 O    -0.00098    0.00916   -3.01309
 55 Mo    0.00387   -0.02664    0.28327
 56 Mo   -0.00081   -0.06618   -0.20499
 57 O     2.61476    0.02419   -0.25639
 58 O    -2.62280    0.02902   -0.26356
 59 O    -0.00154   -0.03728    2.41528
 60 O     0.00889   -0.02357    0.05770
 61 Mo   -0.07421    0.15750   -0.14217
 62 Mo   -0.01348   -0.01938    0.00851
 63 O    -0.00168    0.00425    0.00799
 64 O     0.01625    0.00089    0.00644
 65 O     0.00725   -0.04877    0.03512
 66 O    -0.01320    0.00273   -0.01092
 67 Mo    0.15292    0.10169    0.11094
 68 Mo   -0.13718    0.00213    0.17640
 69 O    -0.14754   -0.30558    0.35522
 70 O     0.01589   -0.01090   -0.09958
 71 O    -0.01672   -0.01110   -0.09154
 72 N     0.03214   -0.06677    0.08795
 73 N    -0.08004   -0.11038    0.03281
 74 O     0.26173    0.47843   -1.20024
 75 H     0.41052    0.52548   -0.85765

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.658098    1.234652   24.736949    ( 0.0000,  0.0000,  0.0000)
  73 N      3.857005    1.070028   25.816746    ( 0.0000,  0.0000,  0.0000)
  74 O      3.243035    3.932629   24.693774    ( 0.0000,  0.0000,  0.0000)
  75 H      2.561375    3.498775   25.266910    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:40:14  -2.56   +inf  -640.648999    3      1      
iter:   2  08:42:23  -2.89  -2.78  -641.692599    3      1      
iter:   3  08:44:32  -3.29  -2.06  -640.599481    3      1      
iter:   4  08:46:41  -3.74  -3.10  -640.593091    3      1      
iter:   5  08:48:50  -4.24  -3.67  -640.591381    2      1      
iter:   6  08:51:21  -4.30  -3.79  -640.590638    2      1      
iter:   7  08:54:00  -4.35  -3.89  -640.590043    2      1      
iter:   8  08:56:40  -4.78  -3.87  -640.591180    2      1      
iter:   9  08:59:20  -5.24  -4.18  -640.590729    2      1      
iter:  10  09:02:00  -5.45  -4.24  -640.591224    2      1      
iter:  11  09:04:33  -5.93  -4.26  -640.591445    2      1      
iter:  12  09:07:00  -6.12  -4.15  -640.590913    2      1      
iter:  13  09:09:28  -6.31  -4.50  -640.590861    2      1      
iter:  14  09:11:45  -6.50  -4.57  -640.590596    2      1      
iter:  15  09:13:54  -6.67  -4.35  -640.591175    2      1      
iter:  16  09:16:03  -6.94  -4.53  -640.590828    2      1      
iter:  17  09:18:12  -7.25  -4.69  -640.591000    2      1      
iter:  18  09:20:36  -7.23  -4.90  -640.590916    2      1      
iter:  19  09:23:16  -7.45  -5.09  -640.590983    2      1      

Converged after 19 iterations.

Dipole moment: (-56.352461, -48.379352, -0.166017) |e|*Ang

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

Kinetic:       +212.101497
Potential:     -423.797966
External:        +0.000000
XC:            -441.274878
Entropy (-ST):   -1.300646
Local:          +13.030687
--------------------------
Free energy:   -641.241306
Extrapolated:  -640.590983

Fermi level: -5.01985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.92988    0.06425
  0   319     -4.91174    0.05629
  0   320     -4.89043    0.04781
  0   321     -4.80100    0.02240

  1   318     -5.14094    0.34242
  1   319     -5.11976    0.32483
  1   320     -5.07045    0.27728
  1   321     -5.06094    0.26725



Forces in eV/Ang:
  0 O    -0.00284    0.00181    0.77126
  1 Mo    0.00259   -0.01381   -3.08247
  2 Mo    0.00053    0.00228    2.36681
  3 O     2.47204    0.00094   -0.42566
  4 O    -2.47301    0.00040   -0.42577
  5 O     0.00032    0.00972    2.38621
  6 O    -0.00084    0.00631   -3.04366
  7 Mo    0.00070   -0.17735    0.00949
  8 Mo   -0.01191    0.04308   -0.44989
  9 O     2.60255    0.03088   -0.19722
 10 O    -2.59821    0.03244   -0.19513
 11 O     0.00064    0.00107    2.29980
 12 O    -0.00161   -0.00885   -0.00137
 13 Mo    0.02069   -0.03794   -0.02433
 14 Mo   -0.01445    0.01300    0.00005
 15 O     0.01591    0.00217   -0.01366
 16 O    -0.00201    0.00387   -0.00412
 17 O    -0.02975   -0.07029    0.03793
 18 O    -0.00248   -0.01739   -0.00444
 19 Mo    0.00499   -0.04566   -0.00838
 20 Mo    0.01061   -0.24948   -0.28527
 21 O     0.04562   -0.01663   -0.08757
 22 O     0.01198    0.04058    0.00469
 23 O     0.02690    0.04093    0.02436
 24 O     0.00121    0.00144    0.77069
 25 Mo    0.00180   -0.01364   -3.09708
 26 Mo   -0.00046   -0.00281    2.36611
 27 O     2.47601   -0.00028   -0.42840
 28 O    -2.47574   -0.00125   -0.42877
 29 O    -0.00119    0.02755    2.36907
 30 O    -0.00010   -0.01082   -3.01744
 31 Mo    0.00062    0.22950    0.08548
 32 Mo    0.00837   -0.02528   -0.36013
 33 O     2.62886   -0.01780   -0.24327
 34 O    -2.62984   -0.02148   -0.24733
 35 O    -0.00242    0.07441    2.22126
 36 O     0.00433   -0.00240    0.00138
 37 Mo   -0.00764    0.13754    0.10711
 38 Mo   -0.00402   -0.00531   -0.01601
 39 O    -0.00700   -0.02054   -0.00354
 40 O     0.00374   -0.01596    0.00191
 41 O     0.05500   -0.24964    0.36307
 42 O    -0.00828   -0.01465    0.00597
 43 Mo    0.16905   -0.00854   -0.02097
 44 Mo   -0.48504   -0.18672    1.48513
 45 O    -0.26350    0.08851    0.01522
 46 O     0.02952   -0.17959   -0.14547
 47 O    -0.00975   -0.02142    0.00163
 48 O     0.00152    0.00543    0.76932
 49 Mo   -0.00354   -0.01171   -3.09129
 50 Mo    0.00037    0.00123    2.35434
 51 O     2.46632    0.00026   -0.42876
 52 O    -2.46604   -0.00042   -0.42821
 53 O     0.00050    0.02516    2.37295
 54 O    -0.00093    0.00915   -3.01247
 55 Mo    0.00381   -0.02665    0.28344
 56 Mo   -0.00087   -0.06614   -0.20492
 57 O     2.61434    0.02428   -0.25639
 58 O    -2.62230    0.02902   -0.26362
 59 O    -0.00162   -0.03731    2.41490
 60 O     0.00879   -0.02367    0.05751
 61 Mo   -0.07287    0.15655   -0.14230
 62 Mo   -0.01341   -0.01939    0.00797
 63 O    -0.00178    0.00424    0.00788
 64 O     0.01608    0.00098    0.00631
 65 O     0.00720   -0.04855    0.03354
 66 O    -0.01276    0.00215   -0.01093
 67 Mo    0.14672    0.10024    0.10517
 68 Mo   -0.13229    0.00128    0.17764
 69 O    -0.14469   -0.30062    0.34577
 70 O     0.01509   -0.01411   -0.09881
 71 O    -0.01637   -0.00948   -0.08847
 72 N     0.00808   -0.09565    0.17693
 73 N    -0.06368   -0.10729   -0.07551
 74 O     0.23520    0.47271   -1.12472
 75 H     0.42533    0.52152   -0.90201

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.655545    1.235524   24.737098    ( 0.0000,  0.0000,  0.0000)
  73 N      3.843804    1.065399   25.817752    ( 0.0000,  0.0000,  0.0000)
  74 O      3.249388    3.935173   24.690504    ( 0.0000,  0.0000,  0.0000)
  75 H      2.570656    3.510052   25.274354    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:31:33  -3.14   +inf  -640.601083    3      1      
iter:   2  09:34:13  -3.64  -3.21  -640.762189    3      1      
iter:   3  09:36:43  -3.99  -2.54  -640.600705    3      1      
iter:   4  09:39:10  -4.44  -3.53  -640.600906    3      1      
iter:   5  09:41:38  -4.80  -4.04  -640.600513    3      1      
iter:   6  09:44:06  -4.88  -4.05  -640.600921    2      1      
iter:   7  09:46:22  -5.14  -4.29  -640.600980    2      1      
iter:   8  09:48:31  -5.53  -4.40  -640.600645    2      1      
iter:   9  09:50:40  -5.96  -4.51  -640.601612    2      1      
iter:  10  09:52:49  -6.27  -4.11  -640.600673    2      1      
iter:  11  09:55:11  -6.65  -4.63  -640.600649    2      1      
iter:  12  09:57:51  -6.88  -4.60  -640.600806    2      1      
iter:  13  10:00:31  -7.01  -4.61  -640.600878    2      1      
iter:  14  10:03:12  -7.26  -4.86  -640.600773    2      1      
iter:  15  10:05:52  -7.50  -4.98  -640.600905    2      1      

Converged after 15 iterations.

Dipole moment: (-56.353561, -48.385656, -0.158648) |e|*Ang

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

Kinetic:       +212.152831
Potential:     -423.843126
External:        +0.000000
XC:            -441.292219
Entropy (-ST):   -1.300491
Local:          +13.031855
--------------------------
Free energy:   -641.251151
Extrapolated:  -640.600905

Fermi level: -5.01298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.92312    0.06429
  0   319     -4.90489    0.05630
  0   320     -4.88339    0.04774
  0   321     -4.79420    0.02241

  1   318     -5.13415    0.34249
  1   319     -5.11288    0.32483
  1   320     -5.06355    0.27724
  1   321     -5.05417    0.26735



Forces in eV/Ang:
  0 O    -0.00284    0.00179    0.77118
  1 Mo    0.00257   -0.01380   -3.08304
  2 Mo    0.00052    0.00226    2.36640
  3 O     2.47151    0.00092   -0.42590
  4 O    -2.47247    0.00039   -0.42600
  5 O     0.00034    0.00971    2.38594
  6 O    -0.00083    0.00631   -3.04421
  7 Mo    0.00071   -0.17736    0.00861
  8 Mo   -0.01195    0.04307   -0.45060
  9 O     2.60262    0.03087   -0.19761
 10 O    -2.59828    0.03242   -0.19556
 11 O     0.00065    0.00110    2.29987
 12 O    -0.00160   -0.00882   -0.00162
 13 Mo    0.02077   -0.03768   -0.02489
 14 Mo   -0.01421    0.01301   -0.00107
 15 O     0.01591    0.00226   -0.01439
 16 O    -0.00215    0.00386   -0.00497
 17 O    -0.03148   -0.07094    0.03644
 18 O    -0.00222   -0.01733   -0.00415
 19 Mo    0.00527   -0.04579   -0.00873
 20 Mo    0.01637   -0.24739   -0.28332
 21 O     0.04522   -0.01663   -0.08708
 22 O     0.01140    0.04043    0.00507
 23 O     0.02668    0.04072    0.02665
 24 O     0.00121    0.00145    0.77057
 25 Mo    0.00178   -0.01361   -3.09759
 26 Mo   -0.00045   -0.00279    2.36574
 27 O     2.47547   -0.00028   -0.42864
 28 O    -2.47522   -0.00124   -0.42900
 29 O    -0.00117    0.02756    2.36892
 30 O    -0.00008   -0.01074   -3.01804
 31 Mo    0.00064    0.22952    0.08462
 32 Mo    0.00832   -0.02528   -0.36081
 33 O     2.62891   -0.01776   -0.24370
 34 O    -2.62989   -0.02147   -0.24774
 35 O    -0.00241    0.07445    2.22117
 36 O     0.00425   -0.00230    0.00081
 37 Mo   -0.00736    0.13600    0.10660
 38 Mo   -0.00403   -0.00527   -0.01738
 39 O    -0.00697   -0.02056   -0.00421
 40 O     0.00364   -0.01594    0.00118
 41 O     0.05424   -0.24855    0.36448
 42 O    -0.00828   -0.01431    0.00635
 43 Mo    0.16717   -0.00896   -0.02015
 44 Mo   -0.47397   -0.17835    1.47367
 45 O    -0.26328    0.08691    0.01143
 46 O     0.03227   -0.17808   -0.14228
 47 O    -0.00817   -0.02131    0.00457
 48 O     0.00151    0.00545    0.76924
 49 Mo   -0.00353   -0.01178   -3.09182
 50 Mo    0.00036    0.00124    2.35393
 51 O     2.46577    0.00025   -0.42900
 52 O    -2.46548   -0.00041   -0.42845
 53 O     0.00050    0.02518    2.37275
 54 O    -0.00091    0.00908   -3.01304
 55 Mo    0.00382   -0.02668    0.28248
 56 Mo   -0.00094   -0.06618   -0.20561
 57 O     2.61443    0.02432   -0.25681
 58 O    -2.62237    0.02901   -0.26405
 59 O    -0.00165   -0.03737    2.41486
 60 O     0.00868   -0.02381    0.05713
 61 Mo   -0.07246    0.15614   -0.14253
 62 Mo   -0.01319   -0.01942    0.00684
 63 O    -0.00162    0.00421    0.00707
 64 O     0.01578    0.00091    0.00559
 65 O     0.00705   -0.04829    0.03264
 66 O    -0.01245    0.00174   -0.01017
 67 Mo    0.14376    0.10025    0.10299
 68 Mo   -0.13029    0.00108    0.17810
 69 O    -0.14377   -0.29852    0.34101
 70 O     0.01519   -0.01503   -0.09837
 71 O    -0.01571   -0.00925   -0.08626
 72 N    -0.02008   -0.08611    0.15344
 73 N    -0.04470   -0.09799   -0.09842
 74 O     0.23176    0.47079   -1.09788
 75 H     0.43869    0.52310   -0.92132

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.654647    1.236491   24.735096    ( 0.0000,  0.0000,  0.0000)
  73 N      3.841254    1.061124   25.813961    ( 0.0000,  0.0000,  0.0000)
  74 O      3.248632    3.932029   24.690684    ( 0.0000,  0.0000,  0.0000)
  75 H      2.568491    3.509616   25.273127    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:16:15  -3.76   +inf  -640.635499    3      1      
iter:   2  10:18:43  -2.96  -2.74  -642.016285    3      1      
iter:   3  10:21:13  -3.29  -2.04  -640.598827    3      1      
iter:   4  10:23:41  -4.10  -3.66  -640.599668    3      1      
iter:   5  10:26:03  -4.46  -4.02  -640.599529    2      1      
iter:   6  10:28:12  -4.76  -4.12  -640.599473    3      1      
iter:   7  10:30:21  -5.10  -4.02  -640.599961    2      1      
iter:   8  10:32:30  -5.31  -4.12  -640.599037    2      1      
iter:   9  10:34:40  -5.74  -4.35  -640.599619    2      1      
iter:  10  10:37:22  -5.88  -4.32  -640.599499    2      1      
iter:  11  10:40:03  -6.11  -4.46  -640.599172    2      1      
iter:  12  10:42:46  -6.49  -4.72  -640.599238    2      1      
iter:  13  10:45:28  -6.67  -4.78  -640.599127    2      1      
iter:  14  10:48:11  -6.80  -4.86  -640.599043    2      1      
iter:  15  10:50:52  -7.11  -4.70  -640.599378    2      1      
iter:  16  10:53:34  -7.39  -4.71  -640.599218    2      1      
iter:  17  10:56:16  -7.55  -5.28  -640.599195    2      1      

Converged after 17 iterations.

Dipole moment: (-56.354051, -48.392500, -0.159207) |e|*Ang

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

Kinetic:       +212.410420
Potential:     -424.038361
External:        +0.000000
XC:            -441.350241
Entropy (-ST):   -1.300787
Local:          +13.029379
--------------------------
Free energy:   -641.249589
Extrapolated:  -640.599195

Fermi level: -5.01343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.92348    0.06426
  0   319     -4.90547    0.05635
  0   320     -4.88409    0.04784
  0   321     -4.79465    0.02241

  1   318     -5.13461    0.34250
  1   319     -5.11347    0.32496
  1   320     -5.06385    0.27709
  1   321     -5.05466    0.26740



Forces in eV/Ang:
  0 O    -0.00283    0.00180    0.77074
  1 Mo    0.00259   -0.01385   -3.08307
  2 Mo    0.00053    0.00225    2.36641
  3 O     2.47178    0.00093   -0.42603
  4 O    -2.47274    0.00040   -0.42612
  5 O     0.00033    0.00968    2.38622
  6 O    -0.00083    0.00629   -3.04405
  7 Mo    0.00072   -0.17737    0.00872
  8 Mo   -0.01198    0.04314   -0.45062
  9 O     2.60277    0.03089   -0.19752
 10 O    -2.59842    0.03245   -0.19546
 11 O     0.00066    0.00108    2.29999
 12 O    -0.00155   -0.00884   -0.00154
 13 Mo    0.02091   -0.03689   -0.02465
 14 Mo   -0.01427    0.01307   -0.00065
 15 O     0.01575    0.00223   -0.01415
 16 O    -0.00202    0.00384   -0.00471
 17 O    -0.03144   -0.07238    0.03201
 18 O    -0.00233   -0.01723   -0.00449
 19 Mo    0.00476   -0.04567   -0.00776
 20 Mo    0.01596   -0.24201   -0.28905
 21 O     0.04468   -0.01662   -0.08421
 22 O     0.01147    0.03968    0.00645
 23 O     0.02575    0.04195    0.02674
 24 O     0.00122    0.00144    0.77011
 25 Mo    0.00176   -0.01361   -3.09765
 26 Mo   -0.00045   -0.00279    2.36573
 27 O     2.47574   -0.00028   -0.42877
 28 O    -2.47549   -0.00124   -0.42913
 29 O    -0.00117    0.02754    2.36924
 30 O    -0.00007   -0.01078   -3.01787
 31 Mo    0.00063    0.22951    0.08472
 32 Mo    0.00837   -0.02529   -0.36081
 33 O     2.62909   -0.01779   -0.24361
 34 O    -2.63009   -0.02154   -0.24766
 35 O    -0.00241    0.07441    2.22140
 36 O     0.00430   -0.00212    0.00100
 37 Mo   -0.00767    0.13500    0.10787
 38 Mo   -0.00397   -0.00514   -0.01675
 39 O    -0.00704   -0.02058   -0.00397
 40 O     0.00377   -0.01590    0.00148
 41 O     0.05451   -0.24810    0.36590
 42 O    -0.00815   -0.01415    0.00628
 43 Mo    0.16732   -0.00930   -0.01816
 44 Mo   -0.47688   -0.18014    1.47210
 45 O    -0.26401    0.08706    0.01362
 46 O     0.03227   -0.17780   -0.14278
 47 O    -0.00717   -0.02195    0.00492
 48 O     0.00149    0.00545    0.76878
 49 Mo   -0.00353   -0.01176   -3.09187
 50 Mo    0.00037    0.00124    2.35393
 51 O     2.46604    0.00024   -0.42914
 52 O    -2.46575   -0.00041   -0.42858
 53 O     0.00050    0.02523    2.37308
 54 O    -0.00090    0.00915   -3.01288
 55 Mo    0.00382   -0.02667    0.28263
 56 Mo   -0.00095   -0.06624   -0.20563
 57 O     2.61464    0.02434   -0.25672
 58 O    -2.62260    0.02902   -0.26397
 59 O    -0.00166   -0.03731    2.41500
 60 O     0.00864   -0.02416    0.05723
 61 Mo   -0.07250    0.15649   -0.14228
 62 Mo   -0.01320   -0.01955    0.00745
 63 O    -0.00166    0.00425    0.00742
 64 O     0.01581    0.00093    0.00597
 65 O     0.00707   -0.04875    0.03271
 66 O    -0.01243    0.00142   -0.01075
 67 Mo    0.14417    0.10032    0.10383
 68 Mo   -0.12967    0.00160    0.17655
 69 O    -0.14443   -0.29880    0.34250
 70 O     0.01602   -0.01742   -0.09475
 71 O    -0.01604   -0.00966   -0.08571
 72 N    -0.02597   -0.05073   -0.00850
 73 N    -0.00170   -0.09070    0.09338
 74 O     0.25583    0.48964   -1.12054
 75 H     0.40429    0.49796   -0.90165

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.657727    1.236796   24.730222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.851112    1.055694   25.805456    ( 0.0000,  0.0000,  0.0000)
  74 O      3.236739    3.920235   24.695075    ( 0.0000,  0.0000,  0.0000)
  75 H      2.550215    3.491348   25.261947    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:01:49  -2.78   +inf  -640.604654    3      1      
iter:   2  11:04:19  -3.04  -2.83  -641.414320    3      1      
iter:   3  11:06:35  -3.44  -2.16  -640.579808    3      1      
iter:   4  11:08:45  -4.03  -3.14  -640.579967    3      1      
iter:   5  11:10:54  -4.58  -3.55  -640.579647    3      1      
iter:   6  11:13:04  -4.62  -3.78  -640.578657    3      1      
iter:   7  11:15:14  -4.71  -3.83  -640.579896    3      1      
iter:   8  11:17:33  -4.85  -3.70  -640.577817    2      1      
iter:   9  11:20:13  -5.10  -4.23  -640.577909    2      1      
iter:  10  11:22:53  -5.42  -4.25  -640.577087    2      1      
iter:  11  11:25:33  -5.99  -4.00  -640.577528    2      1      
iter:  12  11:28:13  -6.09  -4.20  -640.577568    2      1      
iter:  13  11:30:40  -6.30  -4.38  -640.577484    2      1      
iter:  14  11:33:08  -6.35  -4.38  -640.578276    2      1      
iter:  15  11:35:29  -6.80  -4.31  -640.577986    2      1      
iter:  16  11:37:37  -6.94  -4.64  -640.578006    2      1      
iter:  17  11:39:46  -7.07  -4.65  -640.577719    2      1      
iter:  18  11:41:55  -7.62  -4.90  -640.577831    2      1      

Converged after 18 iterations.

Dipole moment: (-56.352913, -48.402311, -0.170954) |e|*Ang

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

Kinetic:       +212.735127
Potential:     -424.277911
External:        +0.000000
XC:            -441.412756
Entropy (-ST):   -1.301105
Local:          +13.028261
--------------------------
Free energy:   -641.228384
Extrapolated:  -640.577831

Fermi level: -5.02458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.93455    0.06422
  0   319     -4.91664    0.05636
  0   320     -4.89521    0.04783
  0   321     -4.80574    0.02240

  1   318     -5.14576    0.34250
  1   319     -5.12450    0.32485
  1   320     -5.07489    0.27698
  1   321     -5.06582    0.26741



Forces in eV/Ang:
  0 O    -0.00284    0.00184    0.77154
  1 Mo    0.00265   -0.01396   -3.08249
  2 Mo    0.00054    0.00226    2.36712
  3 O     2.47200    0.00093   -0.42564
  4 O    -2.47298    0.00040   -0.42575
  5 O     0.00034    0.00975    2.38613
  6 O    -0.00083    0.00628   -3.04350
  7 Mo    0.00073   -0.17738    0.00914
  8 Mo   -0.01212    0.04330   -0.45011
  9 O     2.60231    0.03084   -0.19730
 10 O    -2.59787    0.03246   -0.19510
 11 O     0.00069    0.00107    2.29958
 12 O    -0.00149   -0.00882   -0.00172
 13 Mo    0.02122   -0.03569   -0.02497
 14 Mo   -0.01440    0.01320   -0.00089
 15 O     0.01582    0.00219   -0.01444
 16 O    -0.00198    0.00382   -0.00497
 17 O    -0.03111   -0.07580    0.02311
 18 O    -0.00272   -0.01769   -0.00498
 19 Mo    0.00537   -0.04641   -0.00739
 20 Mo    0.00903   -0.23565   -0.30170
 21 O     0.04594   -0.01759   -0.08554
 22 O     0.01080    0.03949    0.00664
 23 O     0.02656    0.04298    0.02671
 24 O     0.00125    0.00141    0.77093
 25 Mo    0.00174   -0.01365   -3.09716
 26 Mo   -0.00047   -0.00277    2.36642
 27 O     2.47596   -0.00027   -0.42840
 28 O    -2.47571   -0.00124   -0.42875
 29 O    -0.00120    0.02748    2.36917
 30 O    -0.00008   -0.01079   -3.01729
 31 Mo    0.00059    0.22950    0.08513
 32 Mo    0.00862   -0.02531   -0.36043
 33 O     2.62870   -0.01772   -0.24330
 34 O    -2.62968   -0.02162   -0.24739
 35 O    -0.00240    0.07448    2.22095
 36 O     0.00440   -0.00197    0.00126
 37 Mo   -0.00881    0.13529    0.10930
 38 Mo   -0.00373   -0.00534   -0.01742
 39 O    -0.00707   -0.02072   -0.00448
 40 O     0.00397   -0.01570    0.00108
 41 O     0.05717   -0.24969    0.36933
 42 O    -0.00834   -0.01467    0.00598
 43 Mo    0.17128   -0.00837   -0.01806
 44 Mo   -0.50237   -0.19921    1.48573
 45 O    -0.26563    0.09122    0.01908
 46 O     0.02892   -0.18431   -0.15440
 47 O    -0.00875   -0.02324    0.00348
 48 O     0.00146    0.00543    0.76949
 49 Mo   -0.00355   -0.01156   -3.09129
 50 Mo    0.00038    0.00122    2.35462
 51 O     2.46628    0.00025   -0.42876
 52 O    -2.46598   -0.00042   -0.42821
 53 O     0.00048    0.02517    2.37307
 54 O    -0.00092    0.00916   -3.01231
 55 Mo    0.00382   -0.02667    0.28310
 56 Mo   -0.00092   -0.06630   -0.20517
 57 O     2.61416    0.02426   -0.25645
 58 O    -2.62222    0.02901   -0.26374
 59 O    -0.00162   -0.03732    2.41447
 60 O     0.00861   -0.02485    0.05739
 61 Mo   -0.07340    0.15860   -0.14465
 62 Mo   -0.01332   -0.01948    0.00710
 63 O    -0.00184    0.00422    0.00725
 64 O     0.01608    0.00086    0.00588
 65 O     0.00725   -0.04963    0.03296
 66 O    -0.01270    0.00181   -0.01115
 67 Mo    0.14918    0.10113    0.10585
 68 Mo   -0.13235    0.00645    0.17532
 69 O    -0.14637   -0.30499    0.35158
 70 O     0.01709   -0.02053   -0.08918
 71 O    -0.01696   -0.00924   -0.08722
 72 N    -0.05547   -0.01877   -0.17797
 73 N     0.01166   -0.09837    0.31338
 74 O     0.29855    0.54297   -1.17589
 75 H     0.34729    0.47051   -0.84129

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.657359    1.234528   24.729931    ( 0.0000,  0.0000,  0.0000)
  73 N      3.846964    1.054580   25.806732    ( 0.0000,  0.0000,  0.0000)
  74 O      3.238344    3.921320   24.695551    ( 0.0000,  0.0000,  0.0000)
  75 H      2.551991    3.491876   25.263104    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:13:29  -4.12   +inf  -640.579002    3      1      
iter:   2  12:15:39  -4.83  -3.82  -640.579976    3      1      
iter:   3  12:18:08  -5.16  -3.76  -640.577391    3      1      
iter:   4  12:20:50  -5.54  -3.74  -640.579775    2      1      
iter:   5  12:23:31  -5.76  -3.99  -640.578352    2      1      
iter:   6  12:26:11  -5.85  -4.31  -640.578532    3      1      
iter:   7  12:28:52  -6.09  -4.54  -640.578316    2      1      
iter:   8  12:31:34  -6.17  -4.34  -640.578815    2      1      
iter:   9  12:34:13  -6.51  -4.68  -640.578614    2      1      
iter:  10  12:36:42  -6.82  -4.84  -640.578716    2      1      
iter:  11  12:39:10  -7.25  -4.94  -640.578803    2      1      
iter:  12  12:41:38  -7.38  -4.82  -640.578713    2      1      
iter:  13  12:43:54  -7.61  -5.10  -640.578740    2      1      

Converged after 13 iterations.

Dipole moment: (-56.352904, -48.406959, -0.171140) |e|*Ang

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

Kinetic:       +212.584017
Potential:     -424.163088
External:        +0.000000
XC:            -441.379958
Entropy (-ST):   -1.300992
Local:          +13.030785
--------------------------
Free energy:   -641.229236
Extrapolated:  -640.578740

Fermi level: -5.02502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.93515    0.06429
  0   319     -4.91704    0.05634
  0   320     -4.89547    0.04776
  0   321     -4.80615    0.02239

  1   318     -5.14633    0.34260
  1   319     -5.12496    0.32487
  1   320     -5.07541    0.27706
  1   321     -5.06626    0.26742



Forces in eV/Ang:
  0 O    -0.00285    0.00184    0.77151
  1 Mo    0.00264   -0.01396   -3.08345
  2 Mo    0.00054    0.00226    2.36624
  3 O     2.47146    0.00092   -0.42590
  4 O    -2.47244    0.00039   -0.42601
  5 O     0.00034    0.00973    2.38595
  6 O    -0.00083    0.00627   -3.04442
  7 Mo    0.00072   -0.17737    0.00912
  8 Mo   -0.01216    0.04328   -0.45032
  9 O     2.60264    0.03083   -0.19741
 10 O    -2.59819    0.03246   -0.19523
 11 O     0.00068    0.00107    2.30006
 12 O    -0.00149   -0.00893   -0.00147
 13 Mo    0.02128   -0.03563   -0.02392
 14 Mo   -0.01432    0.01317   -0.00040
 15 O     0.01592    0.00222   -0.01399
 16 O    -0.00216    0.00381   -0.00455
 17 O    -0.03198   -0.07475    0.02477
 18 O    -0.00262   -0.01745   -0.00401
 19 Mo    0.00527   -0.04608   -0.00836
 20 Mo    0.01275   -0.23967   -0.30114
 21 O     0.04716   -0.01864   -0.09039
 22 O     0.00996    0.03894    0.00292
 23 O     0.02624    0.04268    0.02550
 24 O     0.00125    0.00142    0.77091
 25 Mo    0.00175   -0.01365   -3.09810
 26 Mo   -0.00047   -0.00278    2.36555
 27 O     2.47542   -0.00027   -0.42866
 28 O    -2.47516   -0.00124   -0.42901
 29 O    -0.00120    0.02749    2.36896
 30 O    -0.00007   -0.01076   -3.01820
 31 Mo    0.00060    0.22952    0.08509
 32 Mo    0.00862   -0.02526   -0.36052
 33 O     2.62901   -0.01772   -0.24346
 34 O    -2.62999   -0.02162   -0.24754
 35 O    -0.00240    0.07448    2.22157
 36 O     0.00435   -0.00191    0.00154
 37 Mo   -0.00834    0.13572    0.10964
 38 Mo   -0.00379   -0.00530   -0.01719
 39 O    -0.00693   -0.02073   -0.00387
 40 O     0.00375   -0.01574    0.00162
 41 O     0.05683   -0.24995    0.36980
 42 O    -0.00846   -0.01467    0.00609
 43 Mo    0.17053   -0.00877   -0.01852
 44 Mo   -0.49985   -0.19916    1.48426
 45 O    -0.26489    0.09124    0.01532
 46 O     0.02960   -0.18313   -0.15441
 47 O    -0.00809   -0.02226    0.00259
 48 O     0.00147    0.00544    0.76949
 49 Mo   -0.00356   -0.01157   -3.09223
 50 Mo    0.00038    0.00123    2.35375
 51 O     2.46574    0.00026   -0.42902
 52 O    -2.46544   -0.00042   -0.42846
 53 O     0.00048    0.02517    2.37289
 54 O    -0.00091    0.00913   -3.01324
 55 Mo    0.00382   -0.02670    0.28310
 56 Mo   -0.00094   -0.06629   -0.20535
 57 O     2.61446    0.02426   -0.25655
 58 O    -2.62251    0.02903   -0.26384
 59 O    -0.00163   -0.03731    2.41508
 60 O     0.00861   -0.02478    0.05774
 61 Mo   -0.07326    0.15831   -0.14407
 62 Mo   -0.01328   -0.01953    0.00724
 63 O    -0.00170    0.00420    0.00770
 64 O     0.01592    0.00086    0.00635
 65 O     0.00722   -0.04967    0.03381
 66 O    -0.01267    0.00170   -0.01100
 67 Mo    0.14851    0.10107    0.10645
 68 Mo   -0.13205    0.00620    0.17342
 69 O    -0.14626   -0.30483    0.34958
 70 O     0.01755   -0.02032   -0.09044
 71 O    -0.01674   -0.00979   -0.08845
 72 N    -0.02967   -0.02310   -0.07449
 73 N     0.00650   -0.10081    0.22699
 74 O     0.27695    0.51825   -1.19695
 75 H     0.36874    0.48279   -0.85147

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.656086    1.228938   24.731425    ( 0.0000,  0.0000,  0.0000)
  73 N      3.826133    1.053265   25.814694    ( 0.0000,  0.0000,  0.0000)
  74 O      3.247451    3.929451   24.693986    ( 0.0000,  0.0000,  0.0000)
  75 H      2.566045    3.504678   25.274405    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:09:27  -2.72   +inf  -640.607541    3      1      
iter:   2  13:12:10  -3.33  -3.07  -640.677694    4      1      
iter:   3  13:14:24  -3.69  -2.59  -640.630303    3      1      
iter:   4  13:16:49  -4.11  -2.87  -640.592289    3      1      
iter:   5  13:19:19  -4.42  -3.71  -640.589666    3      1      
iter:   6  13:21:44  -4.46  -3.66  -640.589749    3      1      
iter:   7  13:23:53  -4.66  -3.85  -640.588837    3      1      
iter:   8  13:26:03  -4.75  -3.64  -640.590339    2      1      
iter:   9  13:28:12  -5.25  -4.26  -640.590423    2      1      
iter:  10  13:30:22  -5.64  -4.24  -640.589713    2      1      
iter:  11  13:32:39  -5.66  -4.02  -640.589967    3      1      
iter:  12  13:35:22  -5.93  -4.40  -640.589991    2      1      
iter:  13  13:38:03  -6.25  -4.60  -640.590407    2      1      
iter:  14  13:40:44  -6.77  -4.49  -640.589933    2      1      
iter:  15  13:43:26  -6.80  -4.54  -640.590206    2      1      
iter:  16  13:46:09  -6.91  -4.83  -640.590193    2      1      
iter:  17  13:48:51  -7.24  -4.90  -640.590016    2      1      
iter:  18  13:51:33  -7.57  -4.79  -640.590047    2      1      

Converged after 18 iterations.

Dipole moment: (-56.353519, -48.415347, -0.165780) |e|*Ang

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

Kinetic:       +212.071343
Potential:     -423.768747
External:        +0.000000
XC:            -441.272605
Entropy (-ST):   -1.301080
Local:          +13.030501
--------------------------
Free energy:   -641.240586
Extrapolated:  -640.590047

Fermi level: -5.01954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.92951    0.06422
  0   319     -4.91162    0.05637
  0   320     -4.89039    0.04791
  0   321     -4.80074    0.02241

  1   318     -5.14074    0.34251
  1   319     -5.11973    0.32507
  1   320     -5.06993    0.27705
  1   321     -5.06072    0.26734



Forces in eV/Ang:
  0 O    -0.00289    0.00180    0.77084
  1 Mo    0.00262   -0.01390   -3.08323
  2 Mo    0.00054    0.00223    2.36654
  3 O     2.47237    0.00092   -0.42601
  4 O    -2.47333    0.00038   -0.42610
  5 O     0.00037    0.00968    2.38648
  6 O    -0.00082    0.00626   -3.04358
  7 Mo    0.00068   -0.17729    0.00978
  8 Mo   -0.01230    0.04316   -0.44955
  9 O     2.60288    0.03080   -0.19709
 10 O    -2.59839    0.03245   -0.19502
 11 O     0.00063    0.00108    2.29989
 12 O    -0.00162   -0.00899   -0.00142
 13 Mo    0.02185   -0.03583   -0.02302
 14 Mo   -0.01409    0.01317   -0.00023
 15 O     0.01563    0.00229   -0.01414
 16 O    -0.00225    0.00369   -0.00477
 17 O    -0.03627   -0.07136    0.02771
 18 O    -0.00248   -0.01734   -0.00400
 19 Mo    0.00442   -0.04531   -0.00744
 20 Mo    0.02950   -0.25326   -0.28435
 21 O     0.04864   -0.02096   -0.09323
 22 O     0.00923    0.03736    0.00318
 23 O     0.02555    0.04131    0.02342
 24 O     0.00126    0.00146    0.77026
 25 Mo    0.00176   -0.01363   -3.09779
 26 Mo   -0.00047   -0.00275    2.36580
 27 O     2.47633   -0.00028   -0.42876
 28 O    -2.47608   -0.00124   -0.42910
 29 O    -0.00117    0.02756    2.36943
 30 O    -0.00003   -0.01080   -3.01735
 31 Mo    0.00060    0.22944    0.08585
 32 Mo    0.00856   -0.02527   -0.35964
 33 O     2.62913   -0.01771   -0.24322
 34 O    -2.63008   -0.02160   -0.24727
 35 O    -0.00242    0.07443    2.22144
 36 O     0.00422   -0.00207    0.00126
 37 Mo   -0.00646    0.13618    0.10749
 38 Mo   -0.00388   -0.00524   -0.01609
 39 O    -0.00722   -0.02067   -0.00384
 40 O     0.00371   -0.01568    0.00146
 41 O     0.05431   -0.24953    0.36928
 42 O    -0.00803   -0.01442    0.00524
 43 Mo    0.16528   -0.00970   -0.01745
 44 Mo   -0.47984   -0.18577    1.48831
 45 O    -0.26133    0.09014    0.01033
 46 O     0.03238   -0.17821   -0.14589
 47 O    -0.00820   -0.02016    0.00199
 48 O     0.00149    0.00544    0.76888
 49 Mo   -0.00360   -0.01166   -3.09202
 50 Mo    0.00036    0.00123    2.35401
 51 O     2.46665    0.00026   -0.42911
 52 O    -2.46635   -0.00041   -0.42856
 53 O     0.00053    0.02517    2.37340
 54 O    -0.00087    0.00917   -3.01240
 55 Mo    0.00377   -0.02667    0.28372
 56 Mo   -0.00105   -0.06618   -0.20481
 57 O     2.61463    0.02431   -0.25625
 58 O    -2.62266    0.02907   -0.26360
 59 O    -0.00169   -0.03732    2.41494
 60 O     0.00855   -0.02421    0.05762
 61 Mo   -0.07252    0.15680   -0.14243
 62 Mo   -0.01309   -0.01957    0.00820
 63 O    -0.00200    0.00418    0.00735
 64 O     0.01595    0.00094    0.00594
 65 O     0.00713   -0.04959    0.03298
 66 O    -0.01238    0.00157   -0.01170
 67 Mo    0.14452    0.09978    0.10788
 68 Mo   -0.13008    0.00380    0.17553
 69 O    -0.14566   -0.30029    0.34379
 70 O     0.01789   -0.01830   -0.09335
 71 O    -0.01596   -0.01017   -0.08800
 72 N    -0.00031   -0.06998    0.28059
 73 N    -0.00433   -0.08670   -0.08819
 74 O     0.23381    0.47924   -1.13989
 75 H     0.43014    0.51480   -0.91372

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.657785    1.228827   24.731198    ( 0.0000,  0.0000,  0.0000)
  73 N      3.831876    1.049229   25.811891    ( 0.0000,  0.0000,  0.0000)
  74 O      3.238356    3.923404   24.697216    ( 0.0000,  0.0000,  0.0000)
  75 H      2.554727    3.493027   25.269879    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:09:08  -3.24   +inf  -640.579536    3      1      
iter:   2  14:11:18  -4.02  -3.37  -640.577505    3      1      
iter:   3  14:13:28  -4.44  -3.11  -640.584588    3      1      
iter:   4  14:15:39  -4.88  -3.28  -640.574717    3      1      
iter:   5  14:17:49  -5.26  -3.76  -640.576389    3      1      
iter:   6  14:19:59  -5.13  -3.89  -640.575630    3      1      
iter:   7  14:22:23  -5.20  -4.09  -640.576415    2      1      
iter:   8  14:25:06  -5.47  -3.89  -640.575369    2      1      
iter:   9  14:27:48  -5.68  -4.15  -640.575024    3      1      
iter:  10  14:30:30  -6.33  -4.46  -640.575184    2      1      
iter:  11  14:33:13  -6.37  -4.52  -640.574637    2      1      
iter:  12  14:35:55  -6.36  -4.24  -640.574939    2      1      
iter:  13  14:38:29  -6.62  -4.60  -640.574970    2      1      
iter:  14  14:40:58  -7.08  -4.69  -640.575206    2      1      
iter:  15  14:43:28  -7.29  -4.74  -640.575101    2      1      
iter:  16  14:45:45  -7.66  -5.06  -640.575119    2      1      

Converged after 16 iterations.

Dipole moment: (-56.352491, -48.425094, -0.171081) |e|*Ang

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

Kinetic:       +212.227830
Potential:     -423.876498
External:        +0.000000
XC:            -441.301757
Entropy (-ST):   -1.301078
Local:          +13.025845
--------------------------
Free energy:   -641.225658
Extrapolated:  -640.575119

Fermi level: -5.02481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.93489    0.06427
  0   319     -4.91681    0.05634
  0   320     -4.89546    0.04783
  0   321     -4.80594    0.02239

  1   318     -5.14604    0.34253
  1   319     -5.12487    0.32497
  1   320     -5.07516    0.27701
  1   321     -5.06594    0.26729



Forces in eV/Ang:
  0 O    -0.00289    0.00184    0.77132
  1 Mo    0.00266   -0.01393   -3.08333
  2 Mo    0.00055    0.00226    2.36618
  3 O     2.47193    0.00093   -0.42593
  4 O    -2.47291    0.00039   -0.42603
  5 O     0.00037    0.00973    2.38620
  6 O    -0.00083    0.00628   -3.04413
  7 Mo    0.00069   -0.17735    0.00922
  8 Mo   -0.01238    0.04326   -0.45021
  9 O     2.60278    0.03079   -0.19734
 10 O    -2.59824    0.03247   -0.19519
 11 O     0.00065    0.00106    2.29981
 12 O    -0.00154   -0.00882   -0.00136
 13 Mo    0.02201   -0.03597   -0.02376
 14 Mo   -0.01422    0.01309   -0.00007
 15 O     0.01576    0.00231   -0.01402
 16 O    -0.00230    0.00378   -0.00461
 17 O    -0.03565   -0.07350    0.02828
 18 O    -0.00282   -0.01758   -0.00434
 19 Mo    0.00468   -0.04564   -0.00736
 20 Mo    0.02509   -0.24535   -0.29230
 21 O     0.04774   -0.01949   -0.09089
 22 O     0.01012    0.03866    0.00505
 23 O     0.02513    0.04205    0.02441
 24 O     0.00128    0.00142    0.77074
 25 Mo    0.00175   -0.01367   -3.09795
 26 Mo   -0.00048   -0.00277    2.36548
 27 O     2.47589   -0.00027   -0.42869
 28 O    -2.47563   -0.00124   -0.42902
 29 O    -0.00119    0.02749    2.36915
 30 O    -0.00004   -0.01079   -3.01790
 31 Mo    0.00057    0.22951    0.08520
 32 Mo    0.00872   -0.02528   -0.36041
 33 O     2.62908   -0.01767   -0.24340
 34 O    -2.63003   -0.02166   -0.24748
 35 O    -0.00242    0.07445    2.22134
 36 O     0.00429   -0.00213    0.00177
 37 Mo   -0.00731    0.13663    0.10777
 38 Mo   -0.00374   -0.00530   -0.01634
 39 O    -0.00701   -0.02080   -0.00385
 40 O     0.00358   -0.01566    0.00157
 41 O     0.05643   -0.25082    0.37353
 42 O    -0.00820   -0.01454    0.00575
 43 Mo    0.16838   -0.00864   -0.01775
 44 Mo   -0.49890   -0.19765    1.50061
 45 O    -0.26335    0.09175    0.01788
 46 O     0.02967   -0.18395   -0.15242
 47 O    -0.01067   -0.02056   -0.00015
 48 O     0.00148    0.00543    0.76930
 49 Mo   -0.00361   -0.01156   -3.09212
 50 Mo    0.00037    0.00122    2.35368
 51 O     2.46621    0.00026   -0.42903
 52 O    -2.46591   -0.00043   -0.42848
 53 O     0.00051    0.02516    2.37314
 54 O    -0.00088    0.00914   -3.01294
 55 Mo    0.00376   -0.02669    0.28316
 56 Mo   -0.00102   -0.06623   -0.20542
 57 O     2.61452    0.02426   -0.25645
 58 O    -2.62259    0.02905   -0.26381
 59 O    -0.00166   -0.03729    2.41485
 60 O     0.00854   -0.02463    0.05798
 61 Mo   -0.07303    0.15859   -0.14377
 62 Mo   -0.01322   -0.01945    0.00797
 63 O    -0.00176    0.00414    0.00764
 64 O     0.01580    0.00089    0.00628
 65 O     0.00733   -0.04974    0.03318
 66 O    -0.01263    0.00193   -0.01148
 67 Mo    0.14843    0.09930    0.10892
 68 Mo   -0.13222    0.00484    0.17474
 69 O    -0.14646   -0.30410    0.35021
 70 O     0.01746   -0.01916   -0.09078
 71 O    -0.01688   -0.00995   -0.08865
 72 N    -0.02774   -0.05082    0.11823
 73 N    -0.00771   -0.09924    0.10690
 74 O     0.23857    0.49804   -1.14146
 75 H     0.40141    0.50187   -0.89790

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.658257    1.227511   24.735171    ( 0.0000,  0.0000,  0.0000)
  73 N      3.835802    1.047679   25.814518    ( 0.0000,  0.0000,  0.0000)
  74 O      3.230792    3.922525   24.701528    ( 0.0000,  0.0000,  0.0000)
  75 H      2.547367    3.486577   25.269538    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:00:53  -3.50   +inf  -640.562184    3      1      
iter:   2  15:03:34  -4.34  -3.90  -640.568596    2      1      
iter:   3  15:06:16  -4.84  -3.43  -640.562047    2      1      
iter:   4  15:08:57  -5.26  -3.91  -640.563229    3      1      
iter:   5  15:11:39  -5.55  -4.10  -640.562910    2      1      
iter:   6  15:14:21  -5.49  -4.22  -640.562937    3      1      
iter:   7  15:16:49  -5.75  -4.36  -640.562934    2      1      
iter:   8  15:19:19  -6.07  -4.43  -640.562464    2      1      
iter:   9  15:21:45  -6.46  -4.46  -640.562995    2      1      
iter:  10  15:23:55  -6.60  -4.48  -640.562498    2      1      
iter:  11  15:26:05  -6.89  -4.49  -640.562784    2      1      
iter:  12  15:28:15  -7.04  -4.57  -640.562607    2      1      
iter:  13  15:30:24  -7.20  -4.76  -640.562744    2      1      
iter:  14  15:32:34  -7.53  -5.21  -640.562728    2      1      

Converged after 14 iterations.

Dipole moment: (-56.351070, -48.432820, -0.175137) |e|*Ang

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

Kinetic:       +212.167497
Potential:     -423.820580
External:        +0.000000
XC:            -441.286126
Entropy (-ST):   -1.301024
Local:          +13.026992
--------------------------
Free energy:   -641.213240
Extrapolated:  -640.562728

Fermi level: -5.02854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.93859    0.06425
  0   319     -4.92049    0.05631
  0   320     -4.89926    0.04786
  0   321     -4.80965    0.02239

  1   318     -5.14967    0.34245
  1   319     -5.12858    0.32494
  1   320     -5.07890    0.27702
  1   321     -5.06959    0.26720



Forces in eV/Ang:
  0 O    -0.00289    0.00185    0.77142
  1 Mo    0.00268   -0.01390   -3.08301
  2 Mo    0.00055    0.00226    2.36671
  3 O     2.47201    0.00092   -0.42586
  4 O    -2.47299    0.00038   -0.42597
  5 O     0.00036    0.00973    2.38645
  6 O    -0.00084    0.00626   -3.04388
  7 Mo    0.00069   -0.17738    0.00931
  8 Mo   -0.01239    0.04328   -0.45028
  9 O     2.60274    0.03079   -0.19729
 10 O    -2.59819    0.03247   -0.19510
 11 O     0.00065    0.00102    2.29971
 12 O    -0.00150   -0.00860   -0.00096
 13 Mo    0.02188   -0.03753   -0.02512
 14 Mo   -0.01425    0.01309   -0.00004
 15 O     0.01580    0.00241   -0.01382
 16 O    -0.00225    0.00398   -0.00435
 17 O    -0.03459   -0.07362    0.03856
 18 O    -0.00296   -0.01770   -0.00477
 19 Mo    0.00537   -0.04565   -0.00764
 20 Mo    0.02081   -0.23894   -0.29468
 21 O     0.04497   -0.01659   -0.08864
 22 O     0.01226    0.04086    0.00602
 23 O     0.02517    0.04131    0.02452
 24 O     0.00129    0.00144    0.77086
 25 Mo    0.00175   -0.01375   -3.09768
 26 Mo   -0.00048   -0.00277    2.36597
 27 O     2.47597   -0.00026   -0.42862
 28 O    -2.47571   -0.00123   -0.42896
 29 O    -0.00120    0.02749    2.36931
 30 O    -0.00005   -0.01081   -3.01768
 31 Mo    0.00057    0.22953    0.08530
 32 Mo    0.00879   -0.02529   -0.36062
 33 O     2.62906   -0.01766   -0.24327
 34 O    -2.63002   -0.02168   -0.24737
 35 O    -0.00242    0.07445    2.22123
 36 O     0.00433   -0.00254    0.00262
 37 Mo   -0.00796    0.13787    0.10659
 38 Mo   -0.00364   -0.00542   -0.01615
 39 O    -0.00700   -0.02085   -0.00365
 40 O     0.00366   -0.01574    0.00175
 41 O     0.05761   -0.25230    0.37732
 42 O    -0.00840   -0.01491    0.00569
 43 Mo    0.17289   -0.00750   -0.01799
 44 Mo   -0.51715   -0.20605    1.51766
 45 O    -0.26488    0.09201    0.02354
 46 O     0.02753   -0.18780   -0.15565
 47 O    -0.01216   -0.01984   -0.00193
 48 O     0.00147    0.00539    0.76941
 49 Mo   -0.00360   -0.01149   -3.09186
 50 Mo    0.00038    0.00122    2.35421
 51 O     2.46627    0.00027   -0.42898
 52 O    -2.46597   -0.00043   -0.42843
 53 O     0.00050    0.02513    2.37329
 54 O    -0.00089    0.00918   -3.01268
 55 Mo    0.00375   -0.02667    0.28328
 56 Mo   -0.00100   -0.06620   -0.20549
 57 O     2.61447    0.02424   -0.25636
 58 O    -2.62253    0.02905   -0.26371
 59 O    -0.00164   -0.03725    2.41471
 60 O     0.00855   -0.02458    0.05832
 61 Mo   -0.07332    0.15964   -0.14408
 62 Mo   -0.01332   -0.01939    0.00781
 63 O    -0.00191    0.00404    0.00770
 64 O     0.01603    0.00082    0.00630
 65 O     0.00742   -0.04914    0.03352
 66 O    -0.01290    0.00265   -0.01144
 67 Mo    0.15273    0.09818    0.11138
 68 Mo   -0.13474    0.00288    0.17377
 69 O    -0.14715   -0.30618    0.35347
 70 O     0.01661   -0.01707   -0.09241
 71 O    -0.01732   -0.00991   -0.08987
 72 N    -0.02597   -0.05861    0.02642
 73 N     0.00068   -0.11862    0.18687
 74 O     0.28415    0.49152   -1.19324
 75 H     0.39063    0.49862   -0.88490

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.657998    1.222323   24.742153    ( 0.0000,  0.0000,  0.0000)
  73 N      3.838280    1.039043   25.819522    ( 0.0000,  0.0000,  0.0000)
  74 O      3.216387    3.918757   24.710751    ( 0.0000,  0.0000,  0.0000)
  75 H      2.532888    3.472022   25.269857    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:52:43  -2.91   +inf  -640.535454    3      1      
iter:   2  15:55:25  -3.78  -3.50  -640.532788    3      1      
iter:   3  15:58:07  -4.31  -3.34  -640.539860    3      1      
iter:   4  16:00:50  -4.72  -3.39  -640.532919    3      1      
iter:   5  16:03:32  -4.97  -3.62  -640.534689    3      1      
iter:   6  16:06:14  -4.86  -3.86  -640.533600    3      1      
iter:   7  16:08:56  -5.23  -4.17  -640.533949    2      1      
iter:   8  16:11:37  -5.58  -4.20  -640.533376    2      1      
iter:   9  16:13:47  -5.69  -4.16  -640.533664    2      1      
iter:  10  16:16:02  -6.33  -4.40  -640.534045    2      1      
iter:  11  16:18:31  -6.58  -4.33  -640.533311    2      1      
iter:  12  16:21:01  -6.86  -4.30  -640.533490    2      1      
iter:  13  16:23:23  -6.65  -4.56  -640.533610    2      1      
iter:  14  16:25:33  -6.91  -4.82  -640.533764    2      1      
iter:  15  16:27:43  -7.16  -4.83  -640.533754    2      1      
iter:  16  16:29:53  -7.49  -4.92  -640.533564    2      1      

Converged after 16 iterations.

Dipole moment: (-56.348250, -48.462239, -0.185071) |e|*Ang

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

Kinetic:       +211.956223
Potential:     -423.632711
External:        +0.000000
XC:            -441.230583
Entropy (-ST):   -1.301175
Local:          +13.024094
--------------------------
Free energy:   -641.184152
Extrapolated:  -640.533564

Fermi level: -5.03808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.94829    0.06433
  0   319     -4.93000    0.05630
  0   320     -4.90897    0.04793
  0   321     -4.81913    0.02238

  1   318     -5.15921    0.34246
  1   319     -5.13838    0.32518
  1   320     -5.08836    0.27694
  1   321     -5.07894    0.26700



Forces in eV/Ang:
  0 O    -0.00288    0.00187    0.77147
  1 Mo    0.00272   -0.01387   -3.08405
  2 Mo    0.00056    0.00228    2.36612
  3 O     2.47232    0.00096   -0.42597
  4 O    -2.47332    0.00040   -0.42609
  5 O     0.00035    0.00971    2.38695
  6 O    -0.00085    0.00633   -3.04435
  7 Mo    0.00072   -0.17742    0.00980
  8 Mo   -0.01246    0.04345   -0.45042
  9 O     2.60322    0.03080   -0.19708
 10 O    -2.59864    0.03250   -0.19480
 11 O     0.00069    0.00101    2.30041
 12 O    -0.00139   -0.00842    0.00005
 13 Mo    0.02164   -0.04059   -0.02670
 14 Mo   -0.01427    0.01288    0.00040
 15 O     0.01590    0.00246   -0.01322
 16 O    -0.00225    0.00425   -0.00361
 17 O    -0.03302   -0.07436    0.05947
 18 O    -0.00346   -0.01806   -0.00517
 19 Mo    0.00681   -0.04535   -0.00425
 20 Mo    0.01322   -0.22996   -0.30242
 21 O     0.03920   -0.01216   -0.08331
 22 O     0.01691    0.04420    0.00961
 23 O     0.02582    0.04066    0.02464
 24 O     0.00131    0.00144    0.77094
 25 Mo    0.00173   -0.01394   -3.09877
 26 Mo   -0.00049   -0.00279    2.36552
 27 O     2.47632   -0.00031   -0.42870
 28 O    -2.47606   -0.00129   -0.42905
 29 O    -0.00123    0.02747    2.36980
 30 O    -0.00005   -0.01085   -3.01796
 31 Mo    0.00060    0.22961    0.08565
 32 Mo    0.00892   -0.02531   -0.36095
 33 O     2.62956   -0.01756   -0.24301
 34 O    -2.63057   -0.02166   -0.24713
 35 O    -0.00239    0.07444    2.22193
 36 O     0.00438   -0.00322    0.00469
 37 Mo   -0.00908    0.14042    0.10507
 38 Mo   -0.00350   -0.00552   -0.01568
 39 O    -0.00694   -0.02104   -0.00309
 40 O     0.00369   -0.01592    0.00246
 41 O     0.05925   -0.25550    0.38850
 42 O    -0.00895   -0.01529    0.00583
 43 Mo    0.18091   -0.00632   -0.01495
 44 Mo   -0.55146   -0.21933    1.54441
 45 O    -0.26863    0.09296    0.03399
 46 O     0.02444   -0.19492   -0.16117
 47 O    -0.01358   -0.01745   -0.00623
 48 O     0.00145    0.00536    0.76943
 49 Mo   -0.00360   -0.01132   -3.09293
 50 Mo    0.00040    0.00122    2.35369
 51 O     2.46665    0.00030   -0.42906
 52 O    -2.46635   -0.00042   -0.42851
 53 O     0.00048    0.02512    2.37362
 54 O    -0.00091    0.00914   -3.01307
 55 Mo    0.00374   -0.02669    0.28372
 56 Mo   -0.00102   -0.06623   -0.20568
 57 O     2.61492    0.02410   -0.25611
 58 O    -2.62299    0.02895   -0.26342
 59 O    -0.00158   -0.03721    2.41559
 60 O     0.00846   -0.02444    0.05964
 61 Mo   -0.07372    0.16253   -0.14408
 62 Mo   -0.01345   -0.01924    0.00786
 63 O    -0.00196    0.00406    0.00818
 64 O     0.01624    0.00088    0.00682
 65 O     0.00762   -0.04825    0.03517
 66 O    -0.01346    0.00406   -0.01143
 67 Mo    0.16103    0.09603    0.12071
 68 Mo   -0.13887    0.00013    0.17292
 69 O    -0.15000   -0.31015    0.36123
 70 O     0.01719   -0.01482   -0.09145
 71 O    -0.01801   -0.01107   -0.09171
 72 N    -0.03289   -0.03074   -0.08735
 73 N     0.01672   -0.10764    0.24105
 74 O     0.33885    0.49101   -1.24551
 75 H     0.38135    0.50099   -0.87780

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.656202    1.218487   24.745115    ( 0.0000,  0.0000,  0.0000)
  73 N      3.833517    1.034779   25.823017    ( 0.0000,  0.0000,  0.0000)
  74 O      3.212858    3.918559   24.715845    ( 0.0000,  0.0000,  0.0000)
  75 H      2.527930    3.468234   25.271318    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:54:42  -3.51   +inf  -640.596555    3      1      
iter:   2  16:57:24  -2.95  -2.73  -641.986056    3      1      
iter:   3  17:00:06  -3.31  -2.00  -640.533742    3      1      
iter:   4  17:02:19  -3.77  -3.05  -640.523993    3      1      
iter:   5  17:04:29  -4.40  -3.74  -640.522537    2      1      
iter:   6  17:06:59  -4.72  -4.10  -640.522308    2      1      
iter:   7  17:09:29  -5.04  -4.23  -640.521769    2      1      
iter:   8  17:11:39  -5.38  -4.37  -640.522069    2      1      
iter:   9  17:13:48  -5.77  -4.45  -640.521791    2      1      
iter:  10  17:15:57  -5.85  -4.50  -640.521955    2      1      
iter:  11  17:18:07  -6.21  -4.46  -640.522113    2      1      
iter:  12  17:20:16  -6.52  -4.52  -640.521933    2      1      
iter:  13  17:22:40  -6.78  -4.80  -640.521922    2      1      
iter:  14  17:25:22  -7.00  -4.90  -640.521689    2      1      
iter:  15  17:28:03  -7.23  -4.69  -640.521876    2      1      
iter:  16  17:30:45  -7.52  -5.08  -640.521800    2      1      

Converged after 16 iterations.

Dipole moment: (-56.347591, -48.478031, -0.189786) |e|*Ang

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

Kinetic:       +211.746150
Potential:     -423.462565
External:        +0.000000
XC:            -441.178076
Entropy (-ST):   -1.301010
Local:          +13.023197
--------------------------
Free energy:   -641.172305
Extrapolated:  -640.521800

Fermi level: -5.04253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   318     -4.95271    0.06431
  0   319     -4.93441    0.05628
  0   320     -4.91334    0.04790
  0   321     -4.82353    0.02237

  1   318     -5.16365    0.34245
  1   319     -5.14271    0.32507
  1   320     -5.09290    0.27703
  1   321     -5.08343    0.26704



Forces in eV/Ang:
  0 O    -0.00289    0.00188    0.77192
  1 Mo    0.00273   -0.01384   -3.08379
  2 Mo    0.00056    0.00228    2.36659
  3 O     2.47185    0.00093   -0.42575
  4 O    -2.47285    0.00038   -0.42587
  5 O     0.00035    0.00973    2.38712
  6 O    -0.00085    0.00628   -3.04452
  7 Mo    0.00071   -0.17741    0.00964
  8 Mo   -0.01248    0.04342   -0.45028
  9 O     2.60302    0.03080   -0.19710
 10 O    -2.59842    0.03250   -0.19483
 11 O     0.00068    0.00099    2.30023
 12 O    -0.00135   -0.00834    0.00034
 13 Mo    0.02153   -0.04163   -0.02800
 14 Mo   -0.01424    0.01297    0.00003
 15 O     0.01589    0.00259   -0.01310
 16 O    -0.00223    0.00440   -0.00352
 17 O    -0.03293   -0.07361    0.06690
 18 O    -0.00346   -0.01827   -0.00537
 19 Mo    0.00690   -0.04488   -0.00418
 20 Mo    0.01341   -0.22858   -0.30233
 21 O     0.03835   -0.01057   -0.08377
 22 O     0.01711    0.04488    0.00772
 23 O     0.02466    0.03977    0.02352
 24 O     0.00132    0.00146    0.77140
 25 Mo    0.00173   -0.01397   -3.09850
 26 Mo   -0.00050   -0.00278    2.36593
 27 O     2.47584   -0.00028   -0.42849
 28 O    -2.47559   -0.00126   -0.42884
 29 O    -0.00123    0.02746    2.36986
 30 O    -0.00005   -0.01084   -3.01824
 31 Mo    0.00060    0.22962    0.08558
 32 Mo    0.00898   -0.02531   -0.36091
 33 O     2.62936   -0.01755   -0.24302
 34 O    -2.63036   -0.02167   -0.24717
 35 O    -0.00240    0.07441    2.22175
 36 O     0.00437   -0.00359    0.00529
 37 Mo   -0.00922    0.14166    0.10325
 38 Mo   -0.00352   -0.00556   -0.01620
 39 O    -0.00712   -0.02117   -0.00296
 40 O     0.00384   -0.01608    0.00250
 41 O     0.05971   -0.25639    0.39025
 42 O    -0.00916   -0.01547    0.00544
 43 Mo    0.18247   -0.00594   -0.01421
 44 Mo   -0.55980   -0.22348    1.55720
 45 O    -0.27000    0.09305    0.03881
 46 O     0.02436   -0.19512   -0.16045
 47 O    -0.01516   -0.01642   -0.00830
 48 O     0.00145    0.00533    0.76989
 49 Mo   -0.00360   -0.01129   -3.09269
 50 Mo    0.00040    0.00121    2.35413
 51 O     2.46615    0.00030   -0.42885
 52 O    -2.46584   -0.00043   -0.42830
 53 O     0.00048    0.02507    2.37377
 54 O    -0.00091    0.00913   -3.01329
 55 Mo    0.00371   -0.02669    0.28370
 56 Mo   -0.00101   -0.06615   -0.20559
 57 O     2.61472    0.02409   -0.25615
 58 O    -2.62276    0.02895   -0.26345
 59 O    -0.00159   -0.03715    2.41534
 60 O     0.00847   -0.02420    0.05999
 61 Mo   -0.07368    0.16277   -0.14435
 62 Mo   -0.01351   -0.01932    0.00716
 63 O    -0.00220    0.00402    0.00812
 64 O     0.01653    0.00088    0.00669
 65 O     0.00764   -0.04780    0.03429
 66 O    -0.01359    0.00450   -0.01144
 67 Mo    0.16276    0.09483    0.12495
 68 Mo   -0.14002   -0.00197    0.17268
 69 O    -0.15017   -0.31158    0.36331
 70 O     0.01752   -0.01470   -0.09101
 71 O    -0.01832   -0.01104   -0.09344
 72 N    -0.02541   -0.00412   -0.08173
 73 N     0.00892   -0.11161    0.19555
 74 O     0.32144    0.47446   -1.25479
 75 H     0.40283    0.51598   -0.88743

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                   
                                   
                                   
                                   
                                   
                                   
            O                      
                H 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      3.652089    1.216134   24.747262    ( 0.0000,  0.0000,  0.0000)
  73 N      3.826622    1.028977   25.826083    ( 0.0000,  0.0000,  0.0000)
  74 O      3.211834    3.917903   24.719978    ( 0.0000,  0.0000,  0.0000)
  75 H      2.525210    3.467701   25.274508    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.977603   8.299780  33.955206
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:38:53  -3.51   +inf  -640.563416    3      1      
iter:   2  17:41:35  -3.14  -2.83  -641.421912    3      1      
iter:   3  17:44:16  -3.47  -2.10  -640.520472    3      1      
iter:   4  17:46:58  -3.97  -3.15  -640.514658    3      1      
iter:   5  17:49:38  -4.59  -3.74  -640.512867    3      1      
iter:   6  17:52:02  -4.86  -4.21  -640.512498    3      1      
iter:   7  17:54:29  -5.17  -4.33  -640.512068    2      1      
iter:   8  17:56:57  -5.45  -4.17  -640.512566    2      1      
iter:   9  17:59:19  -5.74  -4.58  -640.512407    2      1      
iter:  10  18:01:28  -5.94  -4.53  -640.512662    2      1      
iter:  11  18:03:36  -6.39  -4.51  -640.512723    2      1      
iter:  12  18:05:45  -6.69  -4.54  -640.512474    2      1      
iter:  13  18:07:54  -6.84  -4.88  -640.512533    2      1      
iter:  14  18:10:03  -7.12  -4.92  -640.512332    2      1      
iter:  15  18:12:12  -7.34  -4.72  -640.512484    2      1      
