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

User:   hao@node248.cluster
Date:   Thu Feb 10 12:05:21 2022
Arch:   x86_64
Pid:    105726
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:  80

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

Mn-setup:
  name: Manganese
  id: c9b4ded0a42dd1611dd32bf1d08664ba
  Z: 25
  valence: 15
  core: 10
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Mn.RPBE.gz
  cutoffs: 1.21(comp), 2.14(filt), 0.86(core), lmax=2
  valence states:
                energy  radius
    3s(2.00)   -85.954   1.275
    4s(2.00)    -5.040   1.275
    3p(6.00)   -54.618   1.281
    4p(0.00)    -1.367   1.281
    3d(5.00)    -6.715   1.138
    *d          20.497   1.138

  Using partial waves for Mn 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

Reference energy: -861577.600250

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: 36*48*180 grid
  Fine grid: 72*96*360 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 72*96*360 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: 105.39 MiB
  Calculator: 759.63 MiB
    Density: 19.06 MiB
      Arrays: 3.77 MiB
      Localized functions: 13.84 MiB
      Mixer: 1.45 MiB
    Hamiltonian: 3.37 MiB
      Arrays: 2.47 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.91 MiB
    Wavefunctions: 737.19 MiB
      Arrays psit_nG: 588.78 MiB
      Eigensolver: 144.37 MiB
      Projections: 2.15 MiB
      Projectors: 1.90 MiB

Total number of cores used: 16
Domain decomposition: 1 x 2 x 8

Number of atoms: 76
Number of atomic orbitals: 520
Number of bands in calculation: 406
Bands to converge: occupied states only
Number of valence electrons: 670

... initialized

Initializing position-dependent things.

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

                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
               O                 
          OMn  NN  MnO           
            O    Mn              
        OMn   O    O             
          O     Mn               
       Mn   OnO  OO    O         
        O Mn      Mn             
            O   OMn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn  O     OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138408    2.330441   22.789793    ( 0.0000,  0.0000,  0.0000)
  73 N      3.129077    1.179257   23.537411    ( 0.0000,  0.0000,  0.0000)
  74 O      3.114181    0.921203   24.693395    ( 0.0000,  0.0000,  0.0000)
  75 O      3.141391    4.365119   23.080225    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.276702    0.000000    0.000000    36     0.1744
  2. axis:    yes   -0.000000    8.502363    0.000000    48     0.1771
  3. axis:    no     0.000000    0.000000   32.553404   180     0.1809

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1774

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:10:19  +0.80   +inf  -631.877442    3      1      
iter:   2  12:14:07  +0.11  -1.08  -712.943905    36     1      
iter:   3  12:17:56  -0.00  -1.05  -918.719715    35     1      
iter:   4  12:21:44  -0.30  -0.93  -889.507294    35     1      
iter:   5  12:25:32  -0.45  -0.92  -849.604643    35     1      
iter:   6  12:29:20  -0.65  -1.03  -660.581686    37     1      
iter:   7  12:33:08  +0.12  -1.24  -730.377666    34     1      
iter:   8  12:36:56  -0.24  -1.09  -661.265969    36     1      
iter:   9  12:40:44  -1.15  -1.21  -586.904743    36     1      
iter:  10  12:44:32  -1.39  -1.37  -616.426477    36     1      
iter:  11  12:48:20  -0.89  -1.26  -606.367171    3      1      
iter:  12  12:51:42  -0.75  -1.27  -596.403526    37     1      
iter:  13  12:55:11  -0.94  -1.35  -591.569910    38     1      
iter:  14  12:59:12  -1.28  -1.36  -580.624768    36     1      
iter:  15  13:03:13  -1.45  -1.48  -572.573278    4      1      
iter:  16  13:07:06  -1.87  -1.57  -573.412788    4      1      
iter:  17  13:10:54  -2.05  -1.56  -572.574497    4      1      
iter:  18  13:14:42  -2.09  -1.57  -576.308249    4      1      
iter:  19  13:18:29  -1.98  -1.53  -571.553435    3      1      
iter:  20  13:22:16  -1.67  -1.67  -577.945638    3      1      
iter:  21  13:26:05  -1.72  -1.58  -574.173960    4      1      
iter:  22  13:29:53  -1.67  -1.66  -584.034413    34     1      
iter:  23  13:33:41  -1.70  -1.54  -577.361839    35     1      
iter:  24  13:37:29  -1.88  -1.63  -579.274616    38     1      
iter:  25  13:41:17  -2.37  -1.56  -570.754339    3      1      
iter:  26  13:45:05  -2.87  -1.79  -570.539209    3      1      
iter:  27  13:48:25  -3.17  -1.81  -570.679017    3      1      
iter:  28  13:51:45  -2.41  -1.81  -575.051916    37     1      
iter:  29  13:55:45  -2.29  -1.69  -572.362780    33     1      
iter:  30  13:59:45  -1.72  -1.79  -602.276305    35     1      
iter:  31  14:03:44  -1.66  -1.43  -578.808102    34     1      
iter:  32  14:07:32  -2.11  -1.65  -571.382891    3      1      
iter:  33  14:11:19  -2.61  -1.83  -571.315675    3      1      
iter:  34  14:15:06  -2.83  -1.86  -571.270861    4      1      
iter:  35  14:18:54  -3.01  -1.86  -571.285681    4      1      
iter:  36  14:22:42  -2.02  -1.86  -592.038734    3      1      
iter:  37  14:26:30  -1.94  -1.48  -571.846337    2      1      
iter:  38  14:30:12  -2.15  -1.93  -576.754404    4      1      
iter:  39  14:33:32  -2.27  -1.74  -572.000399    3      1      
iter:  40  14:37:04  -2.10  -2.01  -576.473838    36     1      
iter:  41  14:41:07  -2.17  -1.80  -572.323306    37     1      
iter:  42  14:45:10  -2.61  -1.94  -572.867647    4      1      
iter:  43  14:49:07  -2.34  -1.97  -573.642564    4      1      
iter:  44  14:52:55  -2.26  -1.93  -574.054458    4      1      
iter:  45  14:56:43  -2.71  -1.95  -571.222124    3      1      
iter:  46  15:00:30  -3.05  -2.34  -571.542827    2      1      
iter:  47  15:04:18  -2.65  -2.27  -572.131464    3      1      
iter:  48  15:08:05  -2.89  -2.13  -571.300698    4      1      
iter:  49  15:11:53  -3.09  -2.37  -571.589465    3      1      
iter:  50  15:15:41  -2.99  -2.27  -571.378314    3      1      
iter:  51  15:19:05  -3.03  -2.41  -571.180752    3      1      
iter:  52  15:22:25  -3.74  -2.49  -571.022001    3      1      
iter:  53  15:25:46  -3.75  -2.66  -571.055015    3      1      
iter:  54  15:29:06  -3.88  -2.65  -571.068725    3      1      
iter:  55  15:32:27  -3.21  -2.61  -572.229456    3      1      
iter:  56  15:35:47  -3.32  -2.12  -571.001181    2      1      
iter:  57  15:39:08  -3.56  -2.93  -571.023053    2      1      
iter:  58  15:43:08  -3.66  -2.79  -571.108339    3      1      
iter:  59  15:47:08  -3.95  -2.62  -570.995297    3      1      
iter:  60  15:51:08  -4.09  -2.99  -570.984893    3      1      
iter:  61  15:54:56  -4.17  -3.01  -571.015807    3      1      
iter:  62  15:58:44  -4.37  -2.82  -570.989692    2      1      
iter:  63  16:02:31  -4.89  -2.97  -570.972646    3      1      
iter:  64  16:06:18  -4.91  -3.18  -570.976264    3      1      
iter:  65  16:10:01  -5.19  -3.17  -570.973872    3      1      
iter:  66  16:13:43  -4.98  -3.21  -570.981310    2      1      
iter:  67  16:17:16  -4.87  -3.06  -570.975085    2      1      
iter:  68  16:20:31  -4.30  -3.18  -571.049681    3      1      
iter:  69  16:23:47  -4.38  -2.70  -570.977031    3      1      
iter:  70  16:27:08  -4.79  -3.22  -570.977364    3      1      
iter:  71  16:30:30  -5.06  -3.16  -570.974132    3      1      
iter:  72  16:33:52  -5.38  -3.23  -570.969953    2      1      
iter:  73  16:37:14  -5.60  -3.41  -570.971023    3      1      
iter:  74  16:40:37  -5.52  -3.36  -570.970984    2      1      
iter:  75  16:44:14  -4.83  -3.41  -570.971442    2      1      
iter:  76  16:47:55  -4.94  -3.20  -570.974936    2      1      
iter:  77  16:51:34  -5.00  -3.27  -570.975704    3      1      
iter:  78  16:55:14  -5.07  -3.17  -570.972124    2      1      
iter:  79  16:58:54  -5.49  -3.32  -570.969655    2      1      
iter:  80  17:02:33  -6.13  -3.45  -570.968958    2      1      
iter:  81  17:06:14  -5.96  -3.50  -570.969648    2      1      
iter:  82  17:09:53  -5.79  -3.52  -570.967924    2      1      
iter:  83  17:13:31  -5.67  -3.56  -570.974591    2      1      
iter:  84  17:17:10  -5.05  -3.27  -570.974461    3      1      
iter:  85  17:20:49  -5.13  -3.21  -570.969764    3      1      
iter:  86  17:24:27  -5.40  -3.49  -570.968319    2      1      
iter:  87  17:28:06  -6.05  -3.66  -570.967950    2      1      
iter:  88  17:31:45  -6.32  -3.66  -570.968676    2      1      
iter:  89  17:35:23  -6.23  -3.66  -570.967532    2      1      
iter:  90  17:39:02  -5.77  -3.68  -570.971209    2      1      
iter:  91  17:42:41  -5.80  -3.46  -570.968602    2      1      
iter:  92  17:46:20  -5.47  -3.66  -570.968091    2      1      
iter:  93  17:49:59  -5.66  -3.61  -570.968941    3      1      
iter:  94  17:53:38  -5.96  -3.65  -570.967242    2      1      
iter:  95  17:57:16  -6.29  -3.81  -570.968166    2      1      
iter:  96  18:00:56  -6.89  -3.79  -570.967605    2      1      
iter:  97  18:04:36  -7.11  -3.92  -570.967819    2      1      
iter:  98  18:08:16  -6.22  -3.90  -570.968932    2      1      
iter:  99  18:11:55  -6.25  -3.69  -570.968026    2      1      
iter: 100  18:15:34  -6.21  -3.80  -570.968288    2      1      
iter: 101  18:19:13  -5.81  -3.92  -570.968554    2      1      
iter: 102  18:22:53  -5.97  -3.47  -570.968328    2      1      
iter: 103  18:26:32  -6.34  -3.80  -570.967672    2      1      
iter: 104  18:30:12  -7.05  -4.06  -570.967510    1      1      
iter: 105  18:33:48  -7.50  -4.12  -570.967641    2      1      

Converged after 105 iterations.

Dipole moment: (-45.166895, -28.220060, -0.408834) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +330.260045
Potential:     -459.005190
External:        +0.000000
XC:            -469.474531
Entropy (-ST):   -2.920878
Local:          +28.712473
--------------------------
Free energy:   -572.428080
Extrapolated:  -570.967641

Fermi level: -6.44433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.48246    0.13204
  0   334     -6.44903    0.11372
  0   335     -6.43149    0.10399
  0   336     -6.42026    0.09780

  1   333     -6.52061    0.30309
  1   334     -6.47843    0.25975
  1   335     -6.45756    0.23690
  1   336     -6.44687    0.22505



Forces in eV/Ang:
  0 O    -0.00000    0.01695    1.68297
  1 Mn   -0.00001   -0.00288   -2.34198
  2 Mn    0.00000   -0.00028    2.75537
  3 O    -0.92669   -0.00227   -1.01769
  4 O     0.92669   -0.00227   -1.01769
  5 O     0.00000   -0.02696    0.40964
  6 O    -0.00000   -0.04821   -0.68450
  7 Mn   -0.00000    0.15487    0.12282
  8 Mn   -0.00000    0.14175   -0.00237
  9 O    -0.01736   -0.02316    0.04673
 10 O     0.01736   -0.02318    0.04672
 11 O    -0.00000    0.26491    0.27677
 12 O     0.00000   -0.02036   -0.08175
 13 Mn   -0.00000    0.14160    0.05745
 14 Mn    0.00001    0.03543   -0.00360
 15 O    -0.03815    0.00551   -0.00699
 16 O     0.03812    0.00549   -0.00701
 17 O    -0.00026   -0.18155   -0.38765
 18 O     0.00006    0.02771   -0.12515
 19 Mn   -0.00037   -0.00889    0.17722
 20 Mn    0.00204    0.61267    0.62188
 21 O    -0.01341    0.16569    0.06920
 22 O     0.01260    0.16508    0.06836
 23 O     0.00068   -0.02441   -0.09736
 24 O    -0.00001   -0.00521    1.75562
 25 Mn    0.00001   -0.05303   -2.55035
 26 Mn    0.00000   -0.00163    2.77286
 27 O    -0.92362    0.00065   -1.01966
 28 O     0.92362    0.00065   -1.01966
 29 O     0.00000    0.00464    0.36158
 30 O    -0.00000    0.03141   -0.70135
 31 Mn   -0.00001    0.01384    0.19324
 32 Mn   -0.00003   -0.03573   -0.72178
 33 O     0.06302   -0.07664   -0.07052
 34 O    -0.06302   -0.07664   -0.07051
 35 O    -0.00000   -0.15801    0.13815
 36 O    -0.00000    0.01430   -0.04807
 37 Mn    0.00008   -0.28917    0.11046
 38 Mn    0.00001   -0.01736    0.09628
 39 O    -0.02218   -0.01234    0.05423
 40 O     0.02215   -0.01245    0.05426
 41 O    -0.00057   -0.04670    0.01815
 42 O    -0.00001    0.10427   -0.03442
 43 Mn   -0.00135    0.28778    0.07711
 44 Mn    0.01428    0.66568    2.78690
 45 O     0.53014    0.37067   -0.44504
 46 O    -0.53111    0.36994   -0.44154
 47 O     0.00038   -0.04930   -0.27368
 48 O     0.00001   -0.01865    1.66518
 49 Mn    0.00000    0.07404   -2.52511
 50 Mn   -0.00000    0.00093    2.73128
 51 O    -0.92031    0.00201   -1.01881
 52 O     0.92031    0.00201   -1.01881
 53 O     0.00000   -0.00718    0.43127
 54 O     0.00000    0.01674   -0.61809
 55 Mn    0.00001   -0.18116    0.15326
 56 Mn   -0.00003   -0.04332    0.06611
 57 O     0.05496    0.09519   -0.03310
 58 O    -0.05495    0.09520   -0.03311
 59 O    -0.00000   -0.04709    0.19386
 60 O    -0.00005   -0.07253   -0.04766
 61 Mn    0.00022    0.19936    0.15162
 62 Mn    0.00000    0.07232    0.01561
 63 O     0.06284    0.00036    0.01335
 64 O    -0.06280    0.00037    0.01337
 65 O     0.00003    0.13300   -0.07100
 66 O     0.00001   -0.03868   -0.02754
 67 Mn   -0.00069   -0.21263    0.15124
 68 Mn    0.00076   -0.16095    0.17762
 69 O    -0.18481   -0.07042    0.26176
 70 O     0.18352   -0.07153    0.26415
 71 O     0.00003    0.02974   -0.18175
 72 N    -0.01384   -6.72883    3.19275
 73 N     0.04287    6.57540   -2.11053
 74 O    -0.03158   -1.24619    0.70057
 75 O    -0.01139   -0.80561   -4.38727

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
               O                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          O     Mn               
       Mn   OnO  OO    O         
        O Mn      Mn             
            O   OMn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn  O     OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138347    2.321098   22.802179    ( 0.0000,  0.0000,  0.0000)
  73 N      3.129069    1.210792   23.517628    ( 0.0000,  0.0000,  0.0000)
  74 O      3.113506    0.916542   24.686088    ( 0.0000,  0.0000,  0.0000)
  75 O      3.141406    4.362089   23.067485    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.276702    0.000000    0.000000    36     0.1744
  2. axis:    yes   -0.000000    8.502363    0.000000    48     0.1771
  3. axis:    no     0.000000    0.000000   32.553404   180     0.1809

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1774

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:43:43  -1.86   +inf  -575.426383    4      1      
iter:   2  19:47:20  -0.20  -1.85  -901.421411    37     1      
iter:   3  19:50:59  -1.51  -1.02  -647.567610    36     1      
iter:   4  19:54:37  -1.46  -1.39  -574.352612    3      1      
iter:   5  19:58:16  -1.72  -1.99  -572.503163    3      1      
iter:   6  20:01:55  -2.20  -2.17  -572.411105    3      1      
iter:   7  20:05:34  -2.22  -2.20  -572.732681    4      1      
iter:   8  20:09:14  -2.68  -2.06  -571.739796    3      1      
iter:   9  20:12:54  -2.96  -2.37  -571.476436    2      1      
iter:  10  20:16:33  -2.97  -2.67  -571.472933    3      1      
iter:  11  20:20:11  -2.76  -2.71  -571.576483    3      1      
iter:  12  20:23:49  -3.35  -2.52  -571.429240    3      1      
iter:  13  20:27:29  -3.09  -2.74  -572.146084    4      1      
iter:  14  20:31:08  -2.91  -2.21  -571.489573    3      1      
iter:  15  20:34:48  -3.46  -2.63  -571.419373    2      1      
iter:  16  20:38:28  -3.65  -2.91  -571.406465    2      1      
iter:  17  20:42:08  -3.87  -2.84  -571.379523    3      1      
iter:  18  20:45:46  -4.09  -3.16  -571.389928    2      1      
iter:  19  20:49:24  -4.24  -3.02  -571.404993    2      1      
iter:  20  20:53:02  -3.98  -2.86  -571.500413    3      1      
iter:  21  20:56:39  -3.94  -2.57  -571.387835    3      1      
iter:  22  21:00:18  -4.07  -3.05  -571.401953    3      1      
iter:  23  21:03:54  -4.16  -2.94  -571.386212    2      1      
iter:  24  21:07:32  -4.37  -3.08  -571.371644    2      1      
iter:  25  21:11:10  -4.76  -3.22  -571.369261    3      1      
iter:  26  21:14:47  -4.63  -3.30  -571.398858    2      1      
iter:  27  21:18:24  -4.76  -2.90  -571.370524    2      1      
iter:  28  21:22:02  -4.90  -3.34  -571.370058    2      1      
iter:  29  21:25:41  -4.68  -3.24  -571.373360    3      1      
iter:  30  21:29:20  -4.54  -3.24  -571.376153    2      1      
iter:  31  21:32:59  -4.74  -3.25  -571.378830    3      1      
iter:  32  21:36:37  -4.74  -3.11  -571.380524    3      1      
iter:  33  21:40:14  -4.92  -3.01  -571.368645    2      1      
iter:  34  21:43:45  -5.41  -3.38  -571.366777    2      1      
iter:  35  21:47:23  -5.36  -3.59  -571.368322    3      1      
iter:  36  21:51:01  -5.10  -3.39  -571.366917    2      1      
iter:  37  21:54:38  -4.97  -3.47  -571.369546    3      1      
iter:  38  21:58:16  -4.80  -3.28  -571.392866    2      1      
iter:  39  22:01:54  -4.87  -2.98  -571.368549    3      1      
iter:  40  22:05:31  -5.22  -3.41  -571.366602    2      1      
iter:  41  22:09:08  -5.51  -3.46  -571.365084    3      1      
iter:  42  22:12:46  -5.82  -3.72  -571.365159    2      1      
iter:  43  22:16:23  -5.48  -3.64  -571.368550    2      1      
iter:  44  22:20:02  -5.16  -3.38  -571.369381    2      1      
iter:  45  22:23:40  -5.13  -3.20  -571.368607    3      1      
iter:  46  22:27:18  -5.15  -3.38  -571.367167    2      1      
iter:  47  22:30:55  -5.31  -3.47  -571.366513    3      1      
iter:  48  22:34:32  -5.78  -3.48  -571.365063    2      1      
iter:  49  22:38:10  -5.87  -3.70  -571.363839    2      1      
iter:  50  22:41:48  -5.81  -3.80  -571.367718    2      1      
iter:  51  22:45:26  -5.75  -3.44  -571.364461    2      1      
iter:  52  22:49:03  -5.51  -3.64  -571.366143    2      1      
iter:  53  22:52:40  -5.35  -3.50  -571.366780    3      1      
iter:  54  22:56:18  -5.49  -3.44  -571.364145    2      1      
iter:  55  22:59:55  -5.72  -3.79  -571.365565    2      1      
iter:  56  23:03:33  -6.02  -3.62  -571.363544    2      1      
iter:  57  23:07:12  -6.24  -3.74  -571.364410    2      1      
iter:  58  23:10:51  -6.10  -3.80  -571.364139    2      1      
iter:  59  23:14:29  -5.85  -3.88  -571.366360    2      1      
iter:  60  23:18:08  -5.79  -3.46  -571.364370    2      1      
iter:  61  23:21:47  -5.68  -3.81  -571.363473    2      1      
iter:  62  23:25:25  -5.80  -3.69  -571.365953    2      1      
iter:  63  23:29:03  -6.04  -3.59  -571.363748    2      1      
iter:  64  23:32:34  -6.38  -3.94  -571.364004    2      1      
iter:  65  23:36:12  -6.36  -3.87  -571.363749    2      1      
iter:  66  23:39:51  -6.35  -3.84  -571.363774    2      1      
iter:  67  23:43:30  -6.04  -3.98  -571.364998    2      1      
iter:  68  23:47:09  -5.93  -3.72  -571.363363    2      1      
iter:  69  23:50:48  -5.93  -3.66  -571.364024    2      1      
iter:  70  23:54:27  -6.18  -3.86  -571.363634    2      1      
iter:  71  23:58:06  -6.44  -4.01  -571.364318    2      1      
iter:  72  00:01:46  -6.68  -3.77  -571.363611    2      1      
iter:  73  00:05:25  -6.66  -4.18  -571.363321    2      1      
iter:  74  00:09:04  -6.37  -4.11  -571.364616    2      1      
iter:  75  00:12:44  -6.16  -3.83  -571.363773    2      1      
iter:  76  00:16:23  -6.18  -3.89  -571.363993    2      1      
iter:  77  00:20:02  -6.21  -3.87  -571.363680    2      1      
iter:  78  00:23:43  -6.33  -3.68  -571.363562    2      1      
iter:  79  00:27:22  -6.88  -4.15  -571.363712    2      1      
iter:  80  00:31:01  -6.90  -4.14  -571.363313    2      1      
iter:  81  00:34:39  -6.59  -4.10  -571.363761    2      1      
iter:  82  00:38:19  -6.44  -4.01  -571.363580    2      1      
iter:  83  00:41:58  -6.36  -4.10  -571.365158    2      1      
iter:  84  00:45:37  -6.31  -3.63  -571.363474    2      1      
iter:  85  00:49:16  -6.75  -4.18  -571.363287    2      1      
iter:  86  00:52:56  -7.06  -4.28  -571.363618    2      1      
iter:  87  00:56:35  -6.98  -4.23  -571.363455    2      1      
iter:  88  01:00:14  -7.06  -4.22  -571.363500    2      1      
iter:  89  01:03:54  -6.73  -4.21  -571.363290    2      1      
iter:  90  01:07:33  -6.53  -3.82  -571.363687    2      1      
iter:  91  01:11:12  -6.73  -4.13  -571.363718    2      1      
iter:  92  01:14:51  -6.91  -4.22  -571.363388    2      1      
iter:  93  01:18:29  -6.96  -4.18  -571.363452    2      1      
iter:  94  01:22:08  -7.34  -4.32  -571.363423    2      1      
iter:  95  01:25:47  -7.19  -4.47  -571.363872    2      1      
iter:  96  01:29:18  -7.04  -4.01  -571.363303    2      1      
iter:  97  01:32:58  -7.06  -4.35  -571.363322    2      1      
iter:  98  01:36:37  -6.95  -4.38  -571.363595    2      1      
iter:  99  01:40:17  -6.87  -4.24  -571.363565    2      1      
iter: 100  01:43:56  -7.13  -4.19  -571.363484    2      1      
iter: 101  01:47:35  -7.26  -4.35  -571.363219    2      1      
iter: 102  01:51:15  -7.36  -4.25  -571.363517    2      1      
iter: 103  01:54:54  -7.60  -4.39  -571.363465    2      1      

Converged after 103 iterations.

Dipole moment: (-45.166177, -28.192073, -0.449563) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +330.544404
Potential:     -459.235800
External:        +0.000000
XC:            -469.964906
Entropy (-ST):   -2.918001
Local:          +28.751838
--------------------------
Free energy:   -572.822466
Extrapolated:  -571.363465

Fermi level: -6.48683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.52473    0.13192
  0   334     -6.48996    0.11285
  0   335     -6.47436    0.10419
  0   336     -6.46324    0.09806

  1   333     -6.56320    0.30318
  1   334     -6.52105    0.25987
  1   335     -6.49977    0.23658
  1   336     -6.48952    0.22521



Forces in eV/Ang:
  0 O    -0.00001    0.01882    1.69111
  1 Mn   -0.00001   -0.00024   -2.33904
  2 Mn    0.00000    0.00142    2.75495
  3 O    -0.92175   -0.00030   -1.01223
  4 O     0.92176   -0.00030   -1.01223
  5 O     0.00001   -0.02550    0.40721
  6 O    -0.00000   -0.04810   -0.68690
  7 Mn   -0.00000    0.15609    0.12171
  8 Mn   -0.00000    0.14261   -0.00041
  9 O    -0.01806   -0.02234    0.04727
 10 O     0.01806   -0.02236    0.04726
 11 O    -0.00000    0.26502    0.27763
 12 O     0.00000   -0.01994   -0.08029
 13 Mn   -0.00001    0.13232    0.05531
 14 Mn    0.00001    0.03500   -0.00359
 15 O    -0.03788    0.00537   -0.00798
 16 O     0.03786    0.00535   -0.00800
 17 O    -0.00026   -0.17193   -0.33968
 18 O     0.00007    0.02814   -0.12294
 19 Mn   -0.00039   -0.01211    0.17679
 20 Mn    0.00224    0.58342    0.48167
 21 O    -0.01444    0.17259    0.06943
 22 O     0.01368    0.17204    0.06865
 23 O     0.00060   -0.02469   -0.10270
 24 O    -0.00001   -0.00823    1.76413
 25 Mn    0.00001   -0.05405   -2.55142
 26 Mn    0.00000   -0.00436    2.77188
 27 O    -0.91863   -0.00008   -1.01419
 28 O     0.91862   -0.00008   -1.01420
 29 O     0.00000    0.00275    0.35943
 30 O    -0.00000    0.03111   -0.70293
 31 Mn   -0.00001    0.01355    0.19153
 32 Mn   -0.00003   -0.03711   -0.72039
 33 O     0.06270   -0.07686   -0.07072
 34 O    -0.06269   -0.07686   -0.07071
 35 O    -0.00000   -0.15866    0.13713
 36 O    -0.00000    0.01400   -0.05114
 37 Mn    0.00009   -0.28112    0.11091
 38 Mn   -0.00000   -0.01353    0.09457
 39 O    -0.02285   -0.01263    0.05379
 40 O     0.02283   -0.01274    0.05382
 41 O    -0.00057   -0.04217    0.00402
 42 O     0.00001    0.09777   -0.02624
 43 Mn   -0.00159    0.29404    0.06839
 44 Mn    0.01470    0.71378    2.93560
 45 O     0.48745    0.34504   -0.40558
 46 O    -0.48824    0.34450   -0.40184
 47 O     0.00038   -0.04991   -0.27053
 48 O     0.00001   -0.01748    1.67417
 49 Mn    0.00000    0.07243   -2.52066
 50 Mn   -0.00000    0.00195    2.73014
 51 O    -0.91549    0.00078   -1.01339
 52 O     0.91549    0.00078   -1.01339
 53 O     0.00000   -0.00672    0.42933
 54 O     0.00000    0.01692   -0.61854
 55 Mn    0.00001   -0.18183    0.15153
 56 Mn   -0.00003   -0.04228    0.06623
 57 O     0.05464    0.09458   -0.03263
 58 O    -0.05462    0.09458   -0.03264
 59 O    -0.00000   -0.04703    0.19552
 60 O    -0.00005   -0.06728   -0.04463
 61 Mn    0.00024    0.19444    0.15440
 62 Mn    0.00000    0.06906    0.01522
 63 O     0.06156   -0.00095    0.01404
 64 O    -0.06151   -0.00095    0.01406
 65 O     0.00002    0.13290   -0.06878
 66 O     0.00002   -0.03479   -0.02668
 67 Mn   -0.00072   -0.20936    0.16141
 68 Mn    0.00082   -0.18230    0.17116
 69 O    -0.16935   -0.06427    0.24547
 70 O     0.16806   -0.06555    0.24797
 71 O    -0.00001    0.02597   -0.19491
 72 N    -0.01144   -6.89964    2.73032
 73 N    -0.01532    6.33100   -0.58727
 74 O    -0.02102   -1.16100   -0.41471
 75 O    -0.01572   -0.47780   -4.46692

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
               O                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          O     Mn               
       Mn   OnO  OO    O         
        O Mn      Mn             
            O   OMn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn  O     OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138297    2.313405   22.814653    ( 0.0000,  0.0000,  0.0000)
  73 N      3.128625    1.247816   23.502495    ( 0.0000,  0.0000,  0.0000)
  74 O      3.112689    0.911784   24.667791    ( 0.0000,  0.0000,  0.0000)
  75 O      3.141391    4.359379   23.051736    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.276702    0.000000    0.000000    36     0.1744
  2. axis:    yes   -0.000000    8.502363    0.000000    48     0.1771
  3. axis:    no     0.000000    0.000000   32.553404   180     0.1809

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1774

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:54:05  -1.88   +inf  -580.392323    37     1      
iter:   2  02:57:44  +0.25  -1.68  -1112.934880    38     1      
iter:   3  03:01:24  -0.90  -0.93  -684.345906    36     1      
iter:   4  03:05:02  -1.05  -1.33  -577.700004    38     1      
iter:   5  03:08:41  -1.76  -1.78  -601.677839    3      1      
iter:   6  03:12:20  -1.94  -1.49  -577.487131    3      1      
iter:   7  03:15:59  -2.34  -1.84  -575.308377    4      1      
iter:   8  03:19:37  -1.90  -1.91  -575.059794    2      1      
iter:   9  03:23:15  -2.29  -1.92  -573.227957    4      1      
iter:  10  03:26:54  -2.64  -2.05  -572.539555    3      1      
iter:  11  03:30:32  -2.94  -2.23  -571.893455    3      1      
iter:  12  03:34:11  -3.08  -2.59  -572.031107    3      1      
iter:  13  03:37:51  -2.99  -2.43  -571.845535    3      1      
iter:  14  03:41:29  -2.94  -2.73  -571.878831    3      1      
iter:  15  03:45:07  -3.01  -2.63  -571.828562    3      1      
iter:  16  03:48:45  -3.56  -2.80  -571.775758    3      1      
iter:  17  03:52:23  -3.40  -3.04  -571.809039    2      1      
iter:  18  03:56:01  -3.52  -2.90  -571.786787    3      1      
iter:  19  03:59:39  -3.67  -2.96  -571.785608    2      1      
iter:  20  04:03:17  -3.69  -3.05  -571.790223    3      1      
iter:  21  04:06:56  -3.80  -2.91  -571.924098    3      1      
iter:  22  04:10:34  -3.68  -2.53  -571.828999    3      1      
iter:  23  04:14:12  -4.11  -2.76  -571.770824    3      1      
iter:  24  04:17:50  -4.18  -3.13  -571.773676    2      1      
iter:  25  04:21:11  -4.64  -3.17  -571.770754    3      1      
iter:  26  04:24:33  -5.25  -3.11  -571.760689    2      1      
iter:  27  04:27:54  -5.14  -3.31  -571.761357    2      1      
iter:  28  04:31:16  -4.32  -3.33  -571.807299    3      1      
iter:  29  04:34:37  -4.45  -2.77  -571.765789    3      1      
iter:  30  04:37:58  -4.75  -3.19  -571.760910    2      1      
iter:  31  04:41:20  -4.61  -3.26  -571.763350    3      1      
iter:  32  04:44:39  -4.88  -3.28  -571.765359    2      1      
iter:  33  04:47:58  -5.06  -3.23  -571.759344    3      1      
iter:  34  04:51:19  -4.92  -3.45  -571.756894    3      1      
iter:  35  04:54:41  -4.67  -3.57  -571.776468    3      1      
iter:  36  04:58:03  -4.82  -2.98  -571.759872    3      1      
iter:  37  05:01:25  -5.40  -3.40  -571.756568    2      1      
iter:  38  05:04:47  -5.30  -3.78  -571.757271    2      1      
iter:  39  05:08:17  -5.52  -3.45  -571.757321    3      1      
iter:  40  05:11:50  -5.88  -3.54  -571.756416    2      1      
iter:  41  05:15:23  -5.88  -3.69  -571.755738    2      1      
iter:  42  05:18:56  -5.07  -3.92  -571.760300    2      1      
iter:  43  05:22:29  -5.28  -3.17  -571.756254    2      1      
iter:  44  05:26:02  -5.78  -3.61  -571.755189    2      1      
iter:  45  05:29:36  -5.88  -4.00  -571.754905    2      1      
iter:  46  05:33:09  -6.10  -3.87  -571.754891    2      1      
iter:  47  05:36:43  -6.51  -4.04  -571.754692    2      1      
iter:  48  05:40:16  -6.18  -4.15  -571.755055    2      1      
iter:  49  05:43:50  -5.74  -4.07  -571.757192    2      1      
iter:  50  05:47:24  -5.76  -3.32  -571.754586    2      1      
iter:  51  05:50:58  -6.18  -4.18  -571.754640    2      1      
iter:  52  05:54:31  -6.38  -4.15  -571.754472    2      1      
iter:  53  05:58:04  -6.75  -4.20  -571.754592    2      1      
iter:  54  06:01:37  -7.10  -4.56  -571.754488    2      1      
iter:  55  06:05:10  -7.17  -4.57  -571.754383    2      1      
iter:  56  06:08:44  -7.25  -4.40  -571.754637    2      1      
iter:  57  06:12:17  -7.19  -4.57  -571.754672    2      1      
iter:  58  06:15:50  -7.14  -4.31  -571.754591    2      1      
iter:  59  06:19:24  -7.17  -4.57  -571.754420    2      1      
iter:  60  06:22:57  -7.31  -4.49  -571.754637    2      1      
iter:  61  06:26:30  -7.53  -4.62  -571.754653    2      1      

Converged after 61 iterations.

Dipole moment: (-45.164625, -28.188172, -0.452003) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +333.086687
Potential:     -461.252968
External:        +0.000000
XC:            -470.910797
Entropy (-ST):   -2.915984
Local:          +28.780418
--------------------------
Free energy:   -573.212645
Extrapolated:  -571.754653

Fermi level: -6.48920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.52702    0.13188
  0   334     -6.49073    0.11196
  0   335     -6.47736    0.10454
  0   336     -6.46631    0.09845

  1   333     -6.56580    0.30340
  1   334     -6.52355    0.26002
  1   335     -6.50217    0.23662
  1   336     -6.49185    0.22517



Forces in eV/Ang:
  0 O    -0.00000    0.01671    1.69116
  1 Mn   -0.00001   -0.00310   -2.34040
  2 Mn    0.00000   -0.00027    2.75558
  3 O    -0.92330   -0.00206   -1.01209
  4 O     0.92330   -0.00206   -1.01209
  5 O     0.00000   -0.02619    0.40737
  6 O     0.00000   -0.04817   -0.68622
  7 Mn   -0.00000    0.15606    0.12159
  8 Mn   -0.00000    0.14433    0.00047
  9 O    -0.01790   -0.02233    0.04741
 10 O     0.01790   -0.02235    0.04740
 11 O     0.00000    0.26536    0.27810
 12 O    -0.00000   -0.01940   -0.08006
 13 Mn   -0.00003    0.12040    0.05594
 14 Mn    0.00001    0.03516   -0.00468
 15 O    -0.03747    0.00471   -0.00928
 16 O     0.03745    0.00470   -0.00930
 17 O    -0.00027   -0.16148   -0.29226
 18 O     0.00007    0.02992   -0.12320
 19 Mn   -0.00046   -0.02344    0.16598
 20 Mn    0.00262    0.54439    0.30804
 21 O    -0.02126    0.18355    0.08434
 22 O     0.02054    0.18307    0.08371
 23 O     0.00065   -0.02186   -0.08739
 24 O    -0.00000   -0.00528    1.76407
 25 Mn    0.00001   -0.05306   -2.54880
 26 Mn    0.00000   -0.00219    2.77276
 27 O    -0.92027    0.00028   -1.01395
 28 O     0.92026    0.00028   -1.01393
 29 O     0.00000    0.00409    0.36048
 30 O     0.00001    0.03153   -0.70264
 31 Mn   -0.00001    0.01454    0.19187
 32 Mn   -0.00003   -0.03753   -0.72050
 33 O     0.06315   -0.07631   -0.07027
 34 O    -0.06313   -0.07631   -0.07027
 35 O     0.00000   -0.15912    0.13656
 36 O    -0.00001    0.01391   -0.05532
 37 Mn    0.00010   -0.27173    0.11030
 38 Mn   -0.00001   -0.01129    0.09407
 39 O    -0.02253   -0.01184    0.05252
 40 O     0.02252   -0.01193    0.05255
 41 O    -0.00057   -0.03730   -0.01083
 42 O     0.00003    0.09091   -0.02239
 43 Mn   -0.00180    0.30317    0.05472
 44 Mn    0.01500    0.77365    3.08236
 45 O     0.44593    0.31751   -0.36275
 46 O    -0.44653    0.31711   -0.35838
 47 O     0.00039   -0.05287   -0.26465
 48 O     0.00000   -0.01856    1.67328
 49 Mn   -0.00000    0.07457   -2.52390
 50 Mn   -0.00001    0.00145    2.73137
 51 O    -0.91691    0.00218   -1.01313
 52 O     0.91692    0.00218   -1.01315
 53 O     0.00000   -0.00758    0.42979
 54 O    -0.00001    0.01657   -0.61971
 55 Mn    0.00001   -0.18261    0.15163
 56 Mn   -0.00002   -0.04308    0.06500
 57 O     0.05519    0.09405   -0.03212
 58 O    -0.05517    0.09405   -0.03212
 59 O    -0.00000   -0.04714    0.19607
 60 O    -0.00005   -0.06266   -0.04379
 61 Mn    0.00024    0.18770    0.15730
 62 Mn   -0.00000    0.06651    0.01266
 63 O     0.05997   -0.00134    0.01395
 64 O    -0.05992   -0.00134    0.01396
 65 O    -0.00000    0.13450   -0.06585
 66 O     0.00003   -0.03151   -0.02655
 67 Mn   -0.00078   -0.20227    0.16734
 68 Mn    0.00092   -0.21208    0.15774
 69 O    -0.15389   -0.05347    0.22607
 70 O     0.15270   -0.05501    0.22874
 71 O    -0.00003    0.02239   -0.18959
 72 N    -0.00459   -6.32562    1.86092
 73 N     0.01691    5.54088    0.56906
 74 O    -0.01751   -1.22068   -0.70660
 75 O    -0.01279   -0.13199   -4.48757

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
               O                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          O     Mn               
       Mn   OnO  OOn   O         
        O Mn       O             
            O   OMn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn  O     OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138338    2.313895   22.821506    ( 0.0000,  0.0000,  0.0000)
  73 N      3.128522    1.282410   23.496857    ( 0.0000,  0.0000,  0.0000)
  74 O      3.111801    0.905669   24.644558    ( 0.0000,  0.0000,  0.0000)
  75 O      3.141387    4.356875   23.031250    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.276702    0.000000    0.000000    36     0.1744
  2. axis:    yes   -0.000000    8.502363    0.000000    48     0.1771
  3. axis:    no     0.000000    0.000000   32.553404   180     0.1809

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1774

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:40:20  -1.96   +inf  -582.564832    37     1      
iter:   2  08:43:54  +0.43  -1.65  -1187.228977    38     1      
iter:   3  08:47:27  -0.78  -0.91  -708.936578    37     1      
iter:   4  08:51:06  -1.02  -1.28  -573.994377    39     1      
iter:   5  08:54:39  -1.42  -2.00  -578.681426    38     1      
iter:   6  08:58:12  -1.88  -1.81  -572.940751    4      1      
iter:   7  09:01:44  -1.57  -2.25  -577.886557    3      1      
iter:   8  09:05:18  -2.06  -1.82  -573.637272    4      1      
iter:   9  09:08:51  -2.33  -2.10  -573.112972    3      1      
iter:  10  09:12:24  -2.77  -2.14  -572.130866    3      1      
iter:  11  09:15:57  -3.00  -2.75  -572.182164    3      1      
iter:  12  09:19:30  -3.18  -2.56  -572.120391    3      1      
iter:  13  09:23:03  -3.02  -2.74  -572.140208    3      1      
iter:  14  09:26:36  -2.91  -2.80  -572.254453    3      1      
iter:  15  09:30:10  -3.54  -2.51  -572.159714    3      1      
iter:  16  09:33:43  -3.62  -2.65  -572.154534    3      1      
iter:  17  09:37:16  -3.76  -2.66  -572.110676    3      1      
iter:  18  09:40:50  -3.91  -2.84  -572.083870    3      1      
iter:  19  09:44:24  -4.44  -2.94  -572.075202    2      1      
iter:  20  09:47:57  -4.61  -3.00  -572.065730    3      1      
iter:  21  09:51:30  -4.64  -3.17  -572.072098    2      1      
iter:  22  09:55:03  -4.55  -3.06  -572.080163    2      1      
iter:  23  09:58:37  -4.09  -2.98  -572.108445    3      1      
iter:  24  10:02:10  -3.79  -2.81  -572.221385    3      1      
iter:  25  10:05:43  -3.87  -2.52  -572.079821    2      1      
iter:  26  10:09:16  -4.31  -2.99  -572.069035    3      1      
iter:  27  10:12:50  -4.30  -3.09  -572.068335    3      1      
iter:  28  10:16:24  -4.53  -3.19  -572.077094    2      1      
iter:  29  10:19:57  -4.82  -2.97  -572.057460    2      1      
iter:  30  10:23:26  -4.51  -3.30  -572.069094    3      1      
iter:  31  10:26:57  -4.17  -3.10  -572.077321    3      1      
iter:  32  10:30:30  -4.39  -2.98  -572.079360    2      1      
iter:  33  10:34:03  -4.87  -2.94  -572.058279    3      1      
iter:  34  10:37:37  -4.77  -3.24  -572.056704    2      1      
iter:  35  10:41:10  -5.15  -3.30  -572.057208    2      1      
iter:  36  10:44:44  -5.15  -3.25  -572.057893    3      1      
iter:  37  10:48:18  -5.36  -3.28  -572.055183    3      1      
iter:  38  10:51:51  -4.50  -3.31  -572.077077    3      1      
iter:  39  10:55:25  -4.60  -2.92  -572.057993    3      1      
iter:  40  10:58:58  -4.92  -3.27  -572.054237    2      1      
iter:  41  11:02:33  -4.96  -3.35  -572.054102    3      1      
iter:  42  11:06:07  -5.05  -3.45  -572.060954    2      1      
iter:  43  11:09:40  -5.45  -3.18  -572.054126    2      1      
iter:  44  11:13:14  -4.90  -3.38  -572.060099    3      1      
iter:  45  11:16:47  -4.92  -3.17  -572.052138    3      1      
iter:  46  11:20:20  -5.32  -3.46  -572.054889    2      1      
iter:  47  11:23:54  -5.24  -3.36  -572.054697    3      1      
iter:  48  11:27:28  -5.00  -3.45  -572.054938    3      1      
iter:  49  11:31:02  -5.14  -3.25  -572.051014    3      1      
iter:  50  11:34:36  -4.98  -3.61  -572.052956    2      1      
iter:  51  11:38:09  -5.34  -3.41  -572.051908    2      1      
iter:  52  11:41:43  -5.45  -3.57  -572.052916    3      1      
iter:  53  11:45:16  -5.27  -3.36  -572.053337    3      1      
iter:  54  11:48:50  -5.43  -3.43  -572.051201    2      1      
iter:  55  11:52:23  -6.01  -3.52  -572.051516    2      1      
iter:  56  11:55:57  -6.27  -3.57  -572.051355    2      1      
iter:  57  11:59:30  -6.36  -3.59  -572.050490    2      1      
iter:  58  12:03:03  -5.44  -3.71  -572.051328    2      1      
iter:  59  12:06:32  -5.34  -3.55  -572.050610    2      1      
iter:  60  12:10:02  -5.50  -3.69  -572.053363    2      1      
iter:  61  12:13:36  -5.38  -3.45  -572.050209    2      1      
iter:  62  12:17:09  -5.55  -3.56  -572.053110    2      1      
iter:  63  12:20:43  -6.21  -3.41  -572.050476    2      1      
iter:  64  12:24:16  -6.22  -3.71  -572.050857    2      1      
iter:  65  12:27:50  -6.25  -3.70  -572.050641    2      1      
iter:  66  12:31:23  -5.71  -3.67  -572.049876    2      1      
iter:  67  12:34:56  -5.83  -3.59  -572.050255    2      1      
iter:  68  12:38:29  -4.99  -3.75  -572.067833    3      1      
iter:  69  12:42:02  -5.06  -3.04  -572.050067    3      1      
iter:  70  12:45:36  -5.65  -3.77  -572.051849    2      1      
iter:  71  12:49:09  -6.14  -3.55  -572.049880    2      1      
iter:  72  12:52:41  -6.41  -3.86  -572.050358    2      1      
iter:  73  12:56:15  -6.46  -3.76  -572.049909    2      1      
iter:  74  12:59:47  -5.88  -3.83  -572.050436    2      1      
iter:  75  13:03:21  -5.63  -3.81  -572.049422    2      1      
iter:  76  13:06:54  -5.85  -3.77  -572.049127    2      1      
iter:  77  13:10:19  -6.31  -3.91  -572.050068    2      1      
iter:  78  13:13:51  -6.69  -3.82  -572.049379    2      1      
iter:  79  13:17:25  -6.81  -4.09  -572.049465    2      1      
iter:  80  13:20:59  -6.93  -4.11  -572.049534    2      1      
iter:  81  13:24:33  -6.82  -4.05  -572.049551    2      1      
iter:  82  13:28:07  -6.31  -4.10  -572.049740    2      1      
iter:  83  13:31:41  -5.73  -3.95  -572.050681    2      1      
iter:  84  13:35:15  -5.92  -3.42  -572.049248    2      1      
iter:  85  13:38:49  -6.47  -4.36  -572.049353    2      1      
iter:  86  13:42:23  -7.11  -4.31  -572.049318    2      1      
iter:  87  13:45:57  -7.48  -4.47  -572.049272    2      1      

Converged after 87 iterations.

Dipole moment: (-45.162997, -28.205072, -0.417887) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +336.738904
Potential:     -464.148997
External:        +0.000000
XC:            -471.972193
Entropy (-ST):   -2.913956
Local:          +28.789992
--------------------------
Free energy:   -573.506250
Extrapolated:  -572.049272

Fermi level: -6.45481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.49281    0.13197
  0   334     -6.45539    0.11143
  0   335     -6.44376    0.10498
  0   336     -6.43238    0.09870

  1   333     -6.53159    0.30358
  1   334     -6.48929    0.26016
  1   335     -6.46784    0.23667
  1   336     -6.45798    0.22574



Forces in eV/Ang:
  0 O    -0.00000    0.01660    1.69021
  1 Mn   -0.00001   -0.00322   -2.33863
  2 Mn    0.00000   -0.00019    2.75590
  3 O    -0.92320   -0.00222   -1.01264
  4 O     0.92321   -0.00221   -1.01264
  5 O     0.00000   -0.02651    0.40675
  6 O    -0.00000   -0.04846   -0.68686
  7 Mn   -0.00000    0.15548    0.12136
  8 Mn    0.00000    0.14237    0.00086
  9 O    -0.01808   -0.02309    0.04699
 10 O     0.01808   -0.02311    0.04697
 11 O     0.00000    0.26509    0.27766
 12 O    -0.00000   -0.01924   -0.08014
 13 Mn   -0.00004    0.11254    0.05694
 14 Mn    0.00001    0.03330   -0.00569
 15 O    -0.03616    0.00479   -0.00914
 16 O     0.03614    0.00477   -0.00916
 17 O    -0.00029   -0.15219   -0.24931
 18 O     0.00008    0.03129   -0.11794
 19 Mn   -0.00054   -0.03641    0.14791
 20 Mn    0.00289    0.50661    0.16236
 21 O    -0.02807    0.19452    0.09986
 22 O     0.02742    0.19418    0.09942
 23 O     0.00073   -0.02034   -0.06817
 24 O    -0.00001   -0.00539    1.76314
 25 Mn    0.00001   -0.05299   -2.54685
 26 Mn    0.00000   -0.00185    2.77323
 27 O    -0.92024    0.00063   -1.01466
 28 O     0.92024    0.00062   -1.01466
 29 O     0.00000    0.00412    0.36032
 30 O     0.00000    0.03178   -0.70381
 31 Mn   -0.00001    0.01402    0.19123
 32 Mn   -0.00004   -0.03614   -0.72141
 33 O     0.06305   -0.07659   -0.07085
 34 O    -0.06305   -0.07659   -0.07084
 35 O     0.00000   -0.15943    0.13553
 36 O    -0.00000    0.01373   -0.05655
 37 Mn    0.00010   -0.26609    0.10872
 38 Mn   -0.00002   -0.00948    0.09302
 39 O    -0.02210   -0.01217    0.05218
 40 O     0.02209   -0.01227    0.05220
 41 O    -0.00056   -0.03333   -0.02096
 42 O     0.00004    0.08556   -0.01358
 43 Mn   -0.00203    0.31016    0.03728
 44 Mn    0.01542    0.83198    3.14531
 45 O     0.42297    0.29814   -0.34120
 46 O    -0.42339    0.29774   -0.33634
 47 O     0.00042   -0.05500   -0.25517
 48 O     0.00001   -0.01846    1.67213
 49 Mn    0.00000    0.07476   -2.52197
 50 Mn   -0.00000    0.00105    2.73192
 51 O    -0.91691    0.00202   -1.01379
 52 O     0.91691    0.00202   -1.01379
 53 O     0.00000   -0.00754    0.43025
 54 O     0.00000    0.01656   -0.62026
 55 Mn    0.00001   -0.18127    0.15126
 56 Mn   -0.00003   -0.04191    0.06377
 57 O     0.05508    0.09505   -0.03238
 58 O    -0.05507    0.09505   -0.03238
 59 O    -0.00000   -0.04691    0.19541
 60 O    -0.00004   -0.05863   -0.04390
 61 Mn    0.00025    0.18414    0.15778
 62 Mn   -0.00000    0.06893    0.01141
 63 O     0.05969   -0.00311    0.01439
 64 O    -0.05964   -0.00312    0.01441
 65 O    -0.00001    0.13461   -0.05871
 66 O     0.00004   -0.02795   -0.02185
 67 Mn   -0.00078   -0.19462    0.16509
 68 Mn    0.00100   -0.23490    0.14270
 69 O    -0.13949   -0.04186    0.20672
 70 O     0.13826   -0.04354    0.20957
 71 O    -0.00005    0.02075   -0.18119
 72 N     0.00606   -5.63706    1.11652
 73 N    -0.01196    4.72344    0.92022
 74 O     0.00396   -1.39161   -0.33858
 75 O    -0.01886    0.11845   -4.50190

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
               O                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
        O Mn       O             
            O   OMn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn  O     OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138496    2.320477   22.823730    ( 0.0000,  0.0000,  0.0000)
  73 N      3.128157    1.308247   23.493524    ( 0.0000,  0.0000,  0.0000)
  74 O      3.111265    0.898083   24.629787    ( 0.0000,  0.0000,  0.0000)
  75 O      3.141276    4.353338   23.009104    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.276702    0.000000    0.000000    36     0.1744
  2. axis:    yes   -0.000000    8.502363    0.000000    48     0.1771
  3. axis:    no     0.000000    0.000000   32.553404   180     0.1809

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1774

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:06:17  -2.23   +inf  -577.628621    36     1      
iter:   2  14:09:51  -0.10  -1.81  -977.419272    36     1      
iter:   3  14:13:24  -1.39  -0.96  -672.453498    35     1      
iter:   4  14:16:57  -1.39  -1.32  -577.086176    3      1      
iter:   5  14:20:31  -1.42  -1.91  -576.191917    4      1      
iter:   6  14:24:04  -1.99  -1.91  -572.731657    35     1      
iter:   7  14:27:37  -2.22  -2.36  -572.877840    4      1      
iter:   8  14:31:10  -2.61  -2.23  -572.375226    3      1      
iter:   9  14:34:43  -2.78  -2.59  -572.389564    3      1      
iter:  10  14:38:16  -3.17  -2.58  -572.291664    2      1      
iter:  11  14:41:50  -3.32  -2.92  -572.295398    3      1      
iter:  12  14:45:24  -3.53  -2.80  -572.333918    3      1      
iter:  13  14:48:58  -3.77  -2.71  -572.290342    2      1      
iter:  14  14:52:31  -3.71  -2.91  -572.367747    2      1      
iter:  15  14:56:04  -4.22  -2.63  -572.292967    2      1      
iter:  16  14:59:38  -4.18  -2.82  -572.262049    3      1      
iter:  17  15:03:11  -4.05  -3.08  -572.260467    3      1      
iter:  18  15:06:44  -4.31  -3.04  -572.244844    2      1      
iter:  19  15:10:13  -4.65  -3.32  -572.250095    2      1      
iter:  20  15:13:42  -4.79  -3.19  -572.242053    2      1      
iter:  21  15:17:14  -4.54  -3.55  -572.260882    3      1      
iter:  22  15:20:48  -4.78  -3.04  -572.242331    3      1      
iter:  23  15:24:20  -4.92  -3.52  -572.242582    2      1      
iter:  24  15:27:57  -5.24  -3.47  -572.243813    2      1      
iter:  25  15:31:32  -5.17  -3.44  -572.240233    2      1      
iter:  26  15:35:05  -5.58  -3.54  -572.240585    2      1      
iter:  27  15:38:39  -5.49  -3.80  -572.242804    3      1      
iter:  28  15:42:11  -5.50  -3.45  -572.240068    3      1      
iter:  29  15:45:44  -5.71  -3.74  -572.241355    2      1      
iter:  30  15:49:17  -5.71  -3.64  -572.240300    2      1      
iter:  31  15:52:50  -5.84  -3.57  -572.241023    2      1      
iter:  32  15:56:23  -6.09  -3.77  -572.239690    2      1      
iter:  33  15:59:56  -6.12  -3.92  -572.240221    2      1      
iter:  34  16:03:29  -5.92  -3.78  -572.240922    2      1      
iter:  35  16:07:02  -6.02  -3.72  -572.239899    2      1      
iter:  36  16:10:36  -5.99  -3.83  -572.242011    2      1      
iter:  37  16:14:09  -5.96  -3.56  -572.239462    2      1      
iter:  38  16:17:42  -6.16  -3.84  -572.240149    2      1      
iter:  39  16:21:16  -6.41  -4.01  -572.240547    2      1      
iter:  40  16:24:45  -6.18  -3.77  -572.239718    2      1      
iter:  41  16:28:24  -6.39  -3.95  -572.239972    2      1      
iter:  42  16:32:08  -6.28  -3.96  -572.239672    2      1      
iter:  43  16:35:53  -6.27  -3.78  -572.240512    2      1      
iter:  44  16:39:37  -6.35  -3.92  -572.239768    2      1      
iter:  45  16:43:16  -6.59  -3.96  -572.239586    2      1      
iter:  46  16:46:59  -6.46  -4.02  -572.240043    2      1      
iter:  47  16:50:42  -6.68  -3.98  -572.239759    2      1      
iter:  48  16:54:25  -6.66  -4.08  -572.240406    2      1      
iter:  49  16:58:10  -6.63  -3.85  -572.239454    2      1      
iter:  50  17:01:54  -6.54  -4.08  -572.239891    2      1      
iter:  51  17:05:38  -6.70  -4.12  -572.240218    2      1      
iter:  52  17:09:22  -6.59  -3.90  -572.239706    2      1      
iter:  53  17:13:05  -6.77  -4.13  -572.239786    2      1      
iter:  54  17:16:49  -6.84  -4.16  -572.239546    2      1      
iter:  55  17:20:32  -6.91  -4.09  -572.240002    2      1      
iter:  56  17:24:16  -6.85  -4.15  -572.239862    2      1      
iter:  57  17:27:59  -6.84  -4.01  -572.239487    2      1      
iter:  58  17:31:42  -6.85  -4.13  -572.239774    2      1      
iter:  59  17:35:24  -6.86  -4.18  -572.239708    2      1      
iter:  60  17:39:07  -6.86  -4.23  -572.239972    2      1      
iter:  61  17:42:49  -6.95  -4.06  -572.239468    2      1      
iter:  62  17:46:32  -6.92  -4.27  -572.239663    2      1      
iter:  63  17:50:15  -6.97  -4.18  -572.240015    2      1      
iter:  64  17:53:57  -7.18  -4.05  -572.239729    2      1      
iter:  65  17:57:40  -7.07  -4.27  -572.239687    2      1      
iter:  66  18:01:22  -6.91  -4.32  -572.239641    2      1      
iter:  67  18:05:03  -6.96  -4.15  -572.239963    2      1      
iter:  68  18:08:44  -6.95  -4.23  -572.239979    2      1      
iter:  69  18:12:27  -6.92  -4.01  -572.239439    2      1      
iter:  70  18:16:09  -7.27  -4.20  -572.239618    2      1      
iter:  71  18:19:51  -7.25  -4.39  -572.239677    2      1      
iter:  72  18:23:33  -7.16  -4.40  -572.239720    2      1      
iter:  73  18:27:15  -7.17  -4.29  -572.239491    2      1      
iter:  74  18:30:56  -7.04  -4.35  -572.239572    2      1      
iter:  75  18:34:38  -6.99  -4.22  -572.240075    2      1      
iter:  76  18:38:20  -7.29  -4.07  -572.239744    2      1      
iter:  77  18:42:03  -7.33  -4.34  -572.239629    2      1      
iter:  78  18:45:47  -7.44  -4.50  -572.239679    2      1      

Converged after 78 iterations.

Dipole moment: (-45.162037, -28.222598, -0.390185) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +339.088015
Potential:     -466.020927
External:        +0.000000
XC:            -472.643192
Entropy (-ST):   -2.911849
Local:          +28.792349
--------------------------
Free energy:   -573.695603
Extrapolated:  -572.239679

Fermi level: -6.42643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.46456    0.13204
  0   334     -6.42634    0.11106
  0   335     -6.41574    0.10518
  0   336     -6.40460    0.09903

  1   333     -6.50326    0.30363
  1   334     -6.46069    0.25993
  1   335     -6.43965    0.23689
  1   336     -6.42992    0.22611



Forces in eV/Ang:
  0 O    -0.00000    0.01667    1.69069
  1 Mn   -0.00001   -0.00311   -2.33415
  2 Mn    0.00000    0.00002    2.75683
  3 O    -0.92249   -0.00217   -1.01220
  4 O     0.92250   -0.00216   -1.01220
  5 O     0.00000   -0.02659    0.40769
  6 O    -0.00001   -0.04838   -0.68490
  7 Mn   -0.00000    0.15586    0.12177
  8 Mn    0.00000    0.14243    0.00167
  9 O    -0.01827   -0.02316    0.04717
 10 O     0.01827   -0.02318    0.04716
 11 O     0.00000    0.26507    0.27810
 12 O    -0.00000   -0.01944   -0.07988
 13 Mn   -0.00005    0.10861    0.05506
 14 Mn    0.00001    0.03399   -0.00721
 15 O    -0.03617    0.00458   -0.00984
 16 O     0.03615    0.00457   -0.00986
 17 O    -0.00031   -0.14646   -0.22162
 18 O     0.00009    0.03160   -0.11596
 19 Mn   -0.00059   -0.04614    0.12817
 20 Mn    0.00317    0.47388    0.05675
 21 O    -0.03311    0.20245    0.10862
 22 O     0.03247    0.20216    0.10829
 23 O     0.00077   -0.01777   -0.05500
 24 O    -0.00001   -0.00559    1.76349
 25 Mn    0.00001   -0.05289   -2.54315
 26 Mn    0.00000   -0.00208    2.77426
 27 O    -0.91960    0.00062   -1.01415
 28 O     0.91959    0.00061   -1.01416
 29 O     0.00000    0.00392    0.36121
 30 O    -0.00000    0.03163   -0.70209
 31 Mn   -0.00001    0.01404    0.19195
 32 Mn   -0.00004   -0.03628   -0.72166
 33 O     0.06296   -0.07668   -0.07073
 34 O    -0.06295   -0.07668   -0.07072
 35 O     0.00000   -0.15966    0.13575
 36 O    -0.00001    0.01335   -0.05740
 37 Mn    0.00010   -0.26182    0.10630
 38 Mn   -0.00003   -0.00825    0.09229
 39 O    -0.02233   -0.01212    0.05102
 40 O     0.02232   -0.01221    0.05104
 41 O    -0.00055   -0.03045   -0.02932
 42 O     0.00006    0.08239   -0.01051
 43 Mn   -0.00218    0.31444    0.01790
 44 Mn    0.01521    0.88228    3.10090
 45 O     0.41582    0.28631   -0.33645
 46 O    -0.41594    0.28569   -0.33074
 47 O     0.00043   -0.05665   -0.24604
 48 O     0.00001   -0.01842    1.67275
 49 Mn   -0.00000    0.07461   -2.51766
 50 Mn   -0.00001    0.00102    2.73269
 51 O    -0.91624    0.00195   -1.01328
 52 O     0.91623    0.00195   -1.01328
 53 O     0.00000   -0.00749    0.43164
 54 O     0.00001    0.01658   -0.61813
 55 Mn    0.00001   -0.18160    0.15182
 56 Mn   -0.00002   -0.04114    0.06367
 57 O     0.05497    0.09515   -0.03203
 58 O    -0.05496    0.09515   -0.03203
 59 O    -0.00000   -0.04683    0.19565
 60 O    -0.00004   -0.05553   -0.04299
 61 Mn    0.00025    0.18057    0.15670
 62 Mn   -0.00000    0.06717    0.00982
 63 O     0.05942   -0.00322    0.01359
 64 O    -0.05937   -0.00323    0.01362
 65 O    -0.00002    0.13451   -0.05612
 66 O     0.00004   -0.02613   -0.02081
 67 Mn   -0.00078   -0.18727    0.15762
 68 Mn    0.00103   -0.24868    0.12937
 69 O    -0.12867   -0.03273    0.18957
 70 O     0.12749   -0.03454    0.19250
 71 O    -0.00006    0.01777   -0.17405
 72 N     0.00881   -5.24721    0.79310
 73 N     0.00949    3.99015    1.41091
 74 O    -0.00534   -1.36179   -0.36801
 75 O    -0.01791    0.34050   -4.44476

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O    O               
               O                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
        O Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn  O     OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138676    2.328735   22.826328    ( 0.0000,  0.0000,  0.0000)
  73 N      3.128008    1.327814   23.494276    ( 0.0000,  0.0000,  0.0000)
  74 O      3.110757    0.891279   24.617685    ( 0.0000,  0.0000,  0.0000)
  75 O      3.141151    4.348417   22.985675    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.276702    0.000000    0.000000    36     0.1744
  2. axis:    yes   -0.000000    8.502363    0.000000    48     0.1771
  3. axis:    no     0.000000    0.000000   32.553404   180     0.1809

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1774

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:09:01  -2.32   +inf  -578.259573    35     1      
iter:   2  21:12:29  -0.08  -1.81  -974.112964    37     1      
iter:   3  21:15:56  -1.31  -0.97  -677.927555    31     1      
iter:   4  21:19:22  -1.40  -1.33  -577.249734    4      1      
iter:   5  21:22:48  -1.53  -1.87  -574.696174    3      1      
iter:   6  21:26:13  -2.05  -2.00  -573.507683    3      1      
iter:   7  21:29:38  -2.19  -2.18  -573.490373    4      1      
iter:   8  21:33:05  -2.57  -2.14  -572.742772    3      1      
iter:   9  21:36:33  -2.92  -2.38  -572.523785    2      1      
iter:  10  21:40:00  -3.18  -2.57  -572.793981    3      1      
iter:  11  21:43:25  -3.29  -2.38  -572.416634    3      1      
iter:  12  21:46:48  -3.63  -2.97  -572.423689    3      1      
iter:  13  21:50:14  -3.76  -3.01  -572.421607    3      1      
iter:  14  21:53:37  -3.89  -3.03  -572.461718    3      1      
iter:  15  21:57:04  -4.15  -2.80  -572.417278    2      1      
iter:  16  22:00:29  -4.21  -3.01  -572.403959    3      1      
iter:  17  22:03:53  -4.43  -3.13  -572.436863    2      1      
iter:  18  22:07:17  -4.42  -2.86  -572.404415    3      1      
iter:  19  22:10:42  -4.42  -3.18  -572.406110    3      1      
iter:  20  22:14:06  -4.67  -3.22  -572.400869    2      1      
iter:  21  22:17:31  -4.72  -3.25  -572.404275    3      1      
iter:  22  22:20:55  -4.80  -3.18  -572.414927    2      1      
iter:  23  22:24:21  -4.57  -3.01  -572.407943    2      1      
iter:  24  22:27:44  -4.65  -3.02  -572.404988    3      1      
iter:  25  22:31:10  -4.89  -3.16  -572.405704    3      1      
iter:  26  22:34:34  -5.13  -3.16  -572.407106    2      1      
iter:  27  22:38:00  -5.34  -3.09  -572.404092    2      1      
iter:  28  22:41:23  -4.59  -3.16  -572.414775    3      1      
iter:  29  22:44:49  -4.10  -3.05  -572.452716    3      1      
iter:  30  22:48:14  -4.31  -2.77  -572.407891    3      1      
iter:  31  22:51:40  -4.77  -3.09  -572.401918    2      1      
iter:  32  22:55:07  -5.27  -3.18  -572.398105    2      1      
iter:  33  22:58:33  -5.91  -3.32  -572.397754    2      1      
iter:  34  23:02:00  -5.66  -3.31  -572.399363    2      1      
iter:  35  23:05:26  -5.42  -3.21  -572.398495    3      1      
iter:  36  23:08:54  -4.12  -3.29  -572.569528    2      1      
iter:  37  23:12:20  -4.15  -2.53  -572.399212    3      1      
iter:  38  23:15:46  -4.48  -3.34  -572.394241    3      1      
iter:  39  23:19:12  -4.87  -3.42  -572.392894    3      1      
iter:  40  23:22:37  -5.14  -3.45  -572.392853    3      1      
iter:  41  23:26:05  -5.49  -3.52  -572.390882    3      1      
iter:  42  23:29:33  -5.20  -3.62  -572.392439    2      1      
iter:  43  23:33:00  -5.34  -3.29  -572.390688    2      1      
iter:  44  23:36:28  -5.77  -3.64  -572.389645    2      1      
iter:  45  23:39:57  -5.25  -3.78  -572.390580    2      1      
iter:  46  23:43:25  -5.56  -3.64  -572.389860    2      1      
iter:  47  23:46:53  -5.42  -3.62  -572.390147    3      1      
iter:  48  23:50:22  -5.80  -3.64  -572.388768    3      1      
iter:  49  23:53:50  -5.60  -3.97  -572.389920    2      1      
iter:  50  23:57:19  -5.82  -3.43  -572.389140    2      1      
iter:  51  00:00:44  -6.17  -4.02  -572.388409    2      1      
iter:  52  00:04:10  -6.65  -4.11  -572.388537    2      1      
iter:  53  00:07:37  -6.70  -4.24  -572.388752    2      1      
iter:  54  00:11:04  -7.04  -4.02  -572.388567    2      1      
iter:  55  00:14:28  -6.57  -4.32  -572.389371    2      1      
iter:  56  00:17:53  -6.59  -3.90  -572.388242    2      1      
iter:  57  00:21:19  -6.71  -4.17  -572.388722    2      1      
iter:  58  00:24:44  -6.85  -4.19  -572.388643    2      1      
iter:  59  00:28:06  -6.62  -4.16  -572.388528    2      1      
iter:  60  00:31:28  -6.84  -3.97  -572.388478    2      1      
iter:  61  00:34:54  -7.08  -4.40  -572.388345    2      1      
iter:  62  00:38:18  -7.16  -4.27  -572.388754    2      1      
iter:  63  00:41:43  -7.46  -4.29  -572.388552    2      1      

Converged after 63 iterations.

Dipole moment: (-45.160971, -28.242408, -0.356856) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +340.986516
Potential:     -467.528210
External:        +0.000000
XC:            -473.188675
Entropy (-ST):   -2.909738
Local:          +28.796687
--------------------------
Free energy:   -573.843421
Extrapolated:  -572.388552

Fermi level: -6.39338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.43141    0.13199
  0   334     -6.39309    0.11095
  0   335     -6.38280    0.10524
  0   336     -6.37143    0.09897

  1   333     -6.47057    0.30397
  1   334     -6.42859    0.26095
  1   335     -6.40649    0.23677
  1   336     -6.39690    0.22614



Forces in eV/Ang:
  0 O    -0.00000    0.01758    1.68884
  1 Mn   -0.00001   -0.00318   -2.33480
  2 Mn    0.00000    0.00074    2.75611
  3 O    -0.92363   -0.00198   -1.01346
  4 O     0.92364   -0.00198   -1.01346
  5 O     0.00000   -0.02599    0.40653
  6 O    -0.00000   -0.04844   -0.68845
  7 Mn   -0.00000    0.15541    0.12147
  8 Mn    0.00000    0.14223    0.00213
  9 O    -0.01788   -0.02317    0.04726
 10 O     0.01788   -0.02319    0.04725
 11 O     0.00000    0.26480    0.27952
 12 O    -0.00001   -0.02084   -0.07736
 13 Mn   -0.00005    0.10648    0.05123
 14 Mn    0.00001    0.03424   -0.00558
 15 O    -0.03594    0.00402   -0.00894
 16 O     0.03592    0.00401   -0.00895
 17 O    -0.00033   -0.14348   -0.19829
 18 O     0.00009    0.03270   -0.11338
 19 Mn   -0.00062   -0.05305    0.11938
 20 Mn    0.00332    0.44470   -0.02281
 21 O    -0.03799    0.20985    0.11753
 22 O     0.03739    0.20965    0.11731
 23 O     0.00084   -0.01526   -0.04304
 24 O    -0.00001   -0.00584    1.76128
 25 Mn    0.00001   -0.05201   -2.54570
 26 Mn    0.00000   -0.00204    2.77387
 27 O    -0.92072    0.00118   -1.01558
 28 O     0.92072    0.00118   -1.01557
 29 O     0.00000    0.00373    0.36009
 30 O    -0.00000    0.03173   -0.70616
 31 Mn   -0.00001    0.01407    0.19097
 32 Mn   -0.00003   -0.03617   -0.72201
 33 O     0.06341   -0.07660   -0.07073
 34 O    -0.06340   -0.07660   -0.07072
 35 O     0.00000   -0.15970    0.13690
 36 O    -0.00001    0.01316   -0.05633
 37 Mn    0.00010   -0.25714    0.10516
 38 Mn   -0.00003   -0.00645    0.09485
 39 O    -0.02214   -0.01233    0.05143
 40 O     0.02213   -0.01241    0.05146
 41 O    -0.00054   -0.02816   -0.03600
 42 O     0.00007    0.08035   -0.00676
 43 Mn   -0.00228    0.31469    0.00913
 44 Mn    0.01487    0.91571    2.98831
 45 O     0.40887    0.27400   -0.33035
 46 O    -0.40872    0.27307   -0.32399
 47 O     0.00044   -0.05811   -0.23906
 48 O     0.00001   -0.01912    1.67058
 49 Mn   -0.00000    0.07387   -2.52034
 50 Mn   -0.00001    0.00024    2.73201
 51 O    -0.91739    0.00124   -1.01465
 52 O     0.91739    0.00124   -1.01465
 53 O     0.00000   -0.00795    0.43081
 54 O     0.00000    0.01659   -0.62156
 55 Mn    0.00001   -0.18105    0.15144
 56 Mn   -0.00002   -0.04074    0.06331
 57 O     0.05555    0.09505   -0.03185
 58 O    -0.05554    0.09505   -0.03185
 59 O    -0.00000   -0.04656    0.19705
 60 O    -0.00004   -0.05246   -0.03974
 61 Mn    0.00024    0.17611    0.15636
 62 Mn   -0.00000    0.06453    0.01073
 63 O     0.05942   -0.00215    0.01426
 64 O    -0.05938   -0.00216    0.01428
 65 O    -0.00003    0.13491   -0.04990
 66 O     0.00005   -0.02445   -0.01874
 67 Mn   -0.00075   -0.18122    0.15373
 68 Mn    0.00105   -0.25374    0.11776
 69 O    -0.11976   -0.02416    0.17692
 70 O     0.11856   -0.02598    0.17986
 71 O    -0.00008    0.01604   -0.16424
 72 N     0.01483   -5.02432    0.60158
 73 N    -0.01311    3.60235    1.54439
 74 O    -0.00810   -1.38606   -0.24134
 75 O    -0.01927    0.56545   -4.30997

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O    O               
               O                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
        O Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn  O     OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138916    2.337899   22.829825    ( 0.0000,  0.0000,  0.0000)
  73 N      3.127727    1.344739   23.497165    ( 0.0000,  0.0000,  0.0000)
  74 O      3.110266    0.884707   24.608149    ( 0.0000,  0.0000,  0.0000)
  75 O      3.141003    4.342240   22.961511    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.276702    0.000000    0.000000    36     0.1744
  2. axis:    yes   -0.000000    8.502363    0.000000    48     0.1771
  3. axis:    no     0.000000    0.000000   32.553404   180     0.1809

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1774

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:55:22  -2.46   +inf  -575.305634    4      1      
iter:   2  03:58:50  -0.55  -1.98  -815.447564    36     1      
iter:   3  04:02:18  -1.75  -1.05  -619.614381    3      1      
iter:   4  04:05:45  -1.67  -1.47  -575.379671    3      1      
iter:   5  04:09:12  -1.88  -2.01  -573.491037    3      1      
iter:   6  04:12:40  -2.30  -2.18  -573.310323    4      1      
iter:   7  04:16:08  -2.54  -2.25  -573.126640    3      1      
iter:   8  04:19:37  -2.84  -2.24  -572.758111    3      1      
iter:   9  04:23:03  -3.11  -2.48  -572.579853    3      1      
iter:  10  04:26:29  -3.36  -2.84  -572.649343    3      1      
iter:  11  04:29:56  -3.59  -2.67  -572.537881    2      1      
iter:  12  04:33:23  -3.81  -3.17  -572.548815    2      1      
iter:  13  04:36:51  -3.98  -3.01  -572.540026    3      1      
iter:  14  04:40:18  -4.08  -3.11  -572.572984    3      1      
iter:  15  04:43:46  -4.15  -2.84  -572.534877    2      1      
iter:  16  04:47:14  -4.27  -3.20  -572.530741    2      1      
iter:  17  04:50:41  -4.58  -3.21  -572.547613    2      1      
iter:  18  04:54:08  -4.87  -2.99  -572.533896    2      1      
iter:  19  04:57:35  -4.96  -3.21  -572.538104    2      1      
iter:  20  05:01:00  -4.63  -3.12  -572.531963    3      1      
iter:  21  05:04:25  -4.47  -3.19  -572.539590    3      1      
iter:  22  05:07:41  -4.80  -3.09  -572.541837    3      1      
iter:  23  05:10:56  -4.67  -3.03  -572.529772    2      1      
iter:  24  05:14:11  -4.90  -3.25  -572.535816    2      1      
iter:  25  05:17:25  -5.13  -3.18  -572.529783    2      1      
iter:  26  05:20:40  -4.58  -3.30  -572.529531    3      1      
iter:  27  05:23:55  -4.85  -3.20  -572.535195    2      1      
iter:  28  05:27:10  -5.02  -3.12  -572.526368    3      1      
iter:  29  05:30:24  -4.63  -3.40  -572.538931    3      1      
iter:  30  05:33:38  -4.87  -3.06  -572.528006    3      1      
iter:  31  05:36:52  -5.27  -3.27  -572.530584    2      1      
iter:  32  05:40:06  -5.77  -3.21  -572.527862    2      1      
iter:  33  05:43:20  -5.44  -3.28  -572.522976    2      1      
iter:  34  05:46:35  -4.57  -3.47  -572.553072    3      1      
iter:  35  05:49:49  -4.60  -2.97  -572.531432    3      1      
iter:  36  05:53:04  -5.09  -3.17  -572.525846    2      1      
iter:  37  05:56:18  -5.28  -3.36  -572.524392    2      1      
iter:  38  05:59:32  -5.43  -3.37  -572.525734    2      1      
iter:  39  06:02:47  -5.48  -3.34  -572.529601    2      1      
iter:  40  06:06:02  -5.10  -3.24  -572.526018    3      1      
iter:  41  06:09:16  -3.95  -3.34  -572.810148    3      1      
iter:  42  06:12:31  -4.08  -2.42  -572.526866    3      1      
iter:  43  06:15:44  -4.82  -3.29  -572.522457    2      1      
iter:  44  06:18:58  -5.09  -3.49  -572.523967    2      1      
iter:  45  06:22:14  -5.40  -3.40  -572.521163    2      1      
iter:  46  06:25:29  -5.60  -3.56  -572.521449    2      1      
iter:  47  06:28:44  -5.60  -3.60  -572.518958    2      1      
iter:  48  06:31:58  -5.19  -3.86  -572.521961    2      1      
iter:  49  06:35:12  -5.50  -3.50  -572.520045    2      1      
iter:  50  06:38:25  -5.60  -3.69  -572.519274    2      1      
iter:  51  06:41:40  -5.75  -3.55  -572.519613    2      1      
iter:  52  06:44:54  -6.03  -3.76  -572.518482    2      1      
iter:  53  06:48:08  -6.59  -4.02  -572.518619    2      1      
iter:  54  06:51:22  -6.63  -4.24  -572.519085    2      1      
iter:  55  06:54:36  -6.68  -4.06  -572.518401    2      1      
iter:  56  06:57:50  -6.56  -4.09  -572.518690    2      1      
iter:  57  07:01:04  -6.15  -4.03  -572.519467    2      1      
iter:  58  07:04:17  -6.06  -3.72  -572.519022    3      1      
iter:  59  07:07:32  -6.25  -3.91  -572.518467    2      1      
iter:  60  07:10:46  -6.70  -4.15  -572.518515    2      1      
iter:  61  07:14:01  -6.78  -4.26  -572.518819    2      1      
iter:  62  07:17:16  -7.08  -4.17  -572.518402    2      1      
iter:  63  07:20:31  -7.03  -4.26  -572.518570    2      1      
iter:  64  07:23:47  -6.63  -4.16  -572.518895    2      1      
iter:  65  07:27:02  -6.43  -3.98  -572.518885    2      1      
iter:  66  07:30:17  -6.75  -4.10  -572.518470    2      1      
iter:  67  07:33:33  -6.71  -4.33  -572.518380    2      1      
iter:  68  07:36:48  -6.92  -4.20  -572.518820    2      1      
iter:  69  07:40:03  -7.40  -4.26  -572.518784    2      1      

Converged after 69 iterations.

Dipole moment: (-45.160013, -28.261770, -0.322230) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +342.854910
Potential:     -469.028433
External:        +0.000000
XC:            -473.690935
Entropy (-ST):   -2.906742
Local:          +28.799045
--------------------------
Free energy:   -573.972155
Extrapolated:  -572.518784

Fermi level: -6.35840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.39652    0.13203
  0   334     -6.35817    0.11098
  0   335     -6.34843    0.10558
  0   336     -6.33745    0.09951

  1   333     -6.43530    0.30369
  1   334     -6.39287    0.26014
  1   335     -6.37145    0.23670
  1   336     -6.36230    0.22656



Forces in eV/Ang:
  0 O    -0.00000    0.01625    1.68606
  1 Mn   -0.00001   -0.00365   -2.33878
  2 Mn    0.00000   -0.00029    2.75691
  3 O    -0.92267   -0.00255   -1.01362
  4 O     0.92267   -0.00255   -1.01362
  5 O     0.00000   -0.02688    0.40567
  6 O    -0.00000   -0.04855   -0.68782
  7 Mn   -0.00000    0.15580    0.12112
  8 Mn    0.00000    0.14284    0.00173
  9 O    -0.01833   -0.02322    0.04631
 10 O     0.01833   -0.02324    0.04630
 11 O     0.00000    0.26536    0.27755
 12 O    -0.00001   -0.01815   -0.08197
 13 Mn   -0.00006    0.10021    0.05926
 14 Mn    0.00001    0.03200   -0.00925
 15 O    -0.03551    0.00457   -0.01004
 16 O     0.03549    0.00456   -0.01005
 17 O    -0.00035   -0.13778   -0.18093
 18 O     0.00010    0.03297   -0.11090
 19 Mn   -0.00065   -0.05992    0.10163
 20 Mn    0.00346    0.42003   -0.09073
 21 O    -0.04169    0.21629    0.12576
 22 O     0.04112    0.21615    0.12563
 23 O     0.00090   -0.01234   -0.02999
 24 O    -0.00000   -0.00511    1.75882
 25 Mn    0.00001   -0.05237   -2.54634
 26 Mn    0.00000   -0.00159    2.77429
 27 O    -0.91981    0.00079   -1.01564
 28 O     0.91982    0.00079   -1.01564
 29 O     0.00000    0.00428    0.36022
 30 O    -0.00000    0.03193   -0.70516
 31 Mn   -0.00001    0.01435    0.19102
 32 Mn   -0.00003   -0.03640   -0.72306
 33 O     0.06308   -0.07639   -0.07148
 34 O    -0.06307   -0.07639   -0.07147
 35 O     0.00000   -0.16007    0.13505
 36 O    -0.00001    0.01288   -0.05904
 37 Mn    0.00009   -0.25312    0.10087
 38 Mn   -0.00003   -0.00704    0.09158
 39 O    -0.02245   -0.01161    0.05092
 40 O     0.02244   -0.01169    0.05094
 41 O    -0.00052   -0.02578   -0.04257
 42 O     0.00008    0.07823   -0.00337
 43 Mn   -0.00237    0.31637   -0.00539
 44 Mn    0.01432    0.93890    2.81739
 45 O     0.40451    0.26275   -0.32599
 46 O    -0.40402    0.26141   -0.31880
 47 O     0.00045   -0.05924   -0.22656
 48 O     0.00001   -0.01854    1.66795
 49 Mn    0.00000    0.07480   -2.52194
 50 Mn   -0.00000    0.00084    2.73299
 51 O    -0.91643    0.00221   -1.01473
 52 O     0.91643    0.00222   -1.01473
 53 O     0.00000   -0.00768    0.42983
 54 O     0.00000    0.01647   -0.62133
 55 Mn    0.00001   -0.18162    0.15120
 56 Mn   -0.00002   -0.04130    0.06241
 57 O     0.05507    0.09490   -0.03260
 58 O    -0.05506    0.09490   -0.03261
 59 O    -0.00000   -0.04696    0.19510
 60 O    -0.00004   -0.05289   -0.04471
 61 Mn    0.00024    0.17480    0.15218
 62 Mn   -0.00000    0.06945    0.00824
 63 O     0.05824   -0.00528    0.01394
 64 O    -0.05819   -0.00528    0.01397
 65 O    -0.00003    0.13360   -0.04746
 66 O     0.00005   -0.02410   -0.01831
 67 Mn   -0.00072   -0.17445    0.14423
 68 Mn    0.00104   -0.25969    0.10589
 69 O    -0.11044   -0.01614    0.16496
 70 O     0.10923   -0.01795    0.16788
 71 O    -0.00009    0.01261   -0.15308
 72 N     0.01787   -4.87855    0.53092
 73 N    -0.00159    3.35018    1.55937
 74 O    -0.00031   -1.38735   -0.13813
 75 O    -0.00430    0.76652   -4.13340

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O                    
               O O               
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
        O Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn  O     OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.139219    2.347820   22.834587    ( 0.0000,  0.0000,  0.0000)
  73 N      3.127488    1.360826   23.500988    ( 0.0000,  0.0000,  0.0000)
  74 O      3.109937    0.877971   24.601491    ( 0.0000,  0.0000,  0.0000)
  75 O      3.140959    4.334417   22.936437    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    6.276702    0.000000    0.000000    36     0.1744
  2. axis:    yes   -0.000000    8.502363    0.000000    48     0.1771
  3. axis:    no     0.000000    0.000000   32.553404   180     0.1809

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1774

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:39:45  -2.34   +inf  -581.983748    3      1      
iter:   2  09:43:01  +0.33  -1.71  -1183.756712    37     1      
iter:   3  09:46:16  -0.95  -0.90  -757.293799    35     1      
iter:   4  09:49:31  -1.47  -1.12  -635.818257    3      1      
iter:   5  09:52:45  -1.25  -1.40  -582.336484    3      1      
iter:   6  09:56:00  -1.26  -1.79  -573.823752    3      1      
iter:   7  09:59:15  -1.17  -2.17  -588.656652    4      1      
iter:   8  10:02:29  -1.73  -1.63  -572.940193    3      1      
iter:   9  10:05:44  -1.68  -2.40  -575.930745    3      1      
iter:  10  10:09:00  -2.08  -1.91  -574.095055    4      1      
iter:  11  10:12:15  -2.52  -2.10  -573.492158    3      1      
iter:  12  10:15:29  -2.31  -2.26  -573.191378    3      1      
iter:  13  10:18:44  -2.75  -2.34  -572.729057    4      1      
iter:  14  10:21:59  -3.14  -2.69  -572.662246    3      1      
iter:  15  10:25:14  -3.34  -3.05  -572.667134    2      1      
iter:  16  10:28:29  -3.46  -3.10  -572.666020    3      1      
iter:  17  10:31:45  -3.70  -3.00  -572.658403    3      1      
iter:  18  10:35:01  -3.92  -3.13  -572.703812    3      1      
iter:  19  10:38:17  -3.96  -2.84  -572.658785    3      1      
iter:  20  10:41:32  -4.09  -3.09  -572.659564    3      1      
iter:  21  10:44:47  -4.23  -3.08  -572.667214    2      1      
iter:  22  10:48:03  -4.03  -2.94  -572.698162    3      1      
iter:  23  10:51:18  -4.06  -2.79  -572.665442    3      1      
iter:  24  10:54:32  -4.48  -3.01  -572.651373    2      1      
iter:  25  10:57:46  -4.80  -3.15  -572.657316    3      1      
iter:  26  11:01:01  -5.05  -3.09  -572.645719    2      1      
iter:  27  11:04:16  -5.04  -3.27  -572.643496    2      1      
iter:  28  11:07:31  -4.90  -3.40  -572.642501    2      1      
iter:  29  11:10:47  -4.30  -3.28  -572.679091    3      1      
iter:  30  11:14:02  -4.47  -2.84  -572.641078    3      1      
iter:  31  11:17:17  -4.76  -3.51  -572.640099    3      1      
iter:  32  11:20:33  -5.20  -3.29  -572.639416    3      1      
iter:  33  11:23:48  -5.79  -3.51  -572.637387    2      1      
iter:  34  11:27:03  -5.83  -3.74  -572.638002    2      1      
iter:  35  11:30:21  -5.28  -3.57  -572.639247    2      1      
iter:  36  11:33:37  -5.28  -3.33  -572.637205    2      1      
iter:  37  11:36:53  -5.86  -3.60  -572.638146    2      1      
iter:  38  11:40:09  -5.48  -3.65  -572.636835    2      1      
iter:  39  11:43:25  -5.73  -3.59  -572.637013    2      1      
iter:  40  11:46:41  -6.06  -3.67  -572.636636    2      1      
iter:  41  11:49:57  -6.03  -3.77  -572.637990    2      1      
iter:  42  11:53:12  -5.41  -3.64  -572.638889    3      1      
iter:  43  11:56:28  -5.49  -3.39  -572.635889    3      1      
iter:  44  11:59:44  -5.67  -3.74  -572.636150    2      1      
iter:  45  12:02:59  -5.44  -3.74  -572.637904    2      1      
iter:  46  12:06:15  -5.65  -3.41  -572.636227    2      1      
iter:  47  12:09:32  -6.22  -3.92  -572.635539    2      1      
iter:  48  12:12:46  -6.40  -3.99  -572.635374    2      1      
iter:  49  12:16:02  -5.78  -4.07  -572.637273    3      1      
iter:  50  12:19:17  -5.66  -3.52  -572.637337    2      1      
iter:  51  12:22:33  -6.20  -3.72  -572.635536    2      1      
iter:  52  12:25:48  -6.23  -4.15  -572.635484    2      1      
iter:  53  12:29:04  -6.68  -4.05  -572.635571    2      1      
iter:  54  12:32:19  -7.45  -4.26  -572.635524    2      1      

Converged after 54 iterations.

Dipole moment: (-45.159157, -28.280434, -0.290430) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +344.505653
Potential:     -470.355478
External:        +0.000000
XC:            -474.131341
Entropy (-ST):   -2.904394
Local:          +28.797839
--------------------------
Free energy:   -574.087721
Extrapolated:  -572.635524

Fermi level: -6.32630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.36429    0.13196
  0   334     -6.32606    0.11097
  0   335     -6.31632    0.10557
  0   336     -6.30531    0.09949

  1   333     -6.40339    0.30387
  1   334     -6.36127    0.26068
  1   335     -6.33950    0.23687
  1   336     -6.33028    0.22664


