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

User:   hao@node504.cluster
Date:   Thu Feb 10 12:05:21 2022
Arch:   x86_64
Pid:    40124
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: 107.16 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  ONN MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O    Mn              
         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      3.138437    2.817076   22.740052    ( 0.0000,  0.0000,  0.0000)
  73 N      3.124440    1.214082   23.306164    ( 0.0000,  0.0000,  0.0000)
  74 O      3.102095    0.944580   24.454114    ( 0.0000,  0.0000,  0.0000)
  75 O      3.142911    4.379830   23.246061    ( 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  12:10:23  +0.80   +inf  -629.901205    3      1      
iter:   2  12:14:12  +0.11  -1.08  -716.620768    36     1      
iter:   3  12:18:01  -0.02  -1.05  -902.825699    36     1      
iter:   4  12:21:50  -0.36  -0.94  -862.954152    34     1      
iter:   5  12:25:40  -0.38  -0.94  -867.137160    37     1      
iter:   6  12:29:29  -0.74  -1.03  -684.286556    38     1      
iter:   7  12:33:19  -0.07  -1.24  -694.712224    38     1      
iter:   8  12:37:08  -0.59  -1.13  -624.156306    34     1      
iter:   9  12:40:58  -1.31  -1.24  -581.906447    34     1      
iter:  10  12:44:49  -1.30  -1.39  -607.959911    37     1      
iter:  11  12:48:39  -1.15  -1.28  -594.823476    4      1      
iter:  12  12:52:29  -1.01  -1.31  -594.645955    38     1      
iter:  13  12:56:19  -0.69  -1.38  -619.956978    36     1      
iter:  14  13:00:08  -0.94  -1.29  -572.709985    37     1      
iter:  15  13:03:58  -1.33  -1.56  -586.076461    37     1      
iter:  16  13:07:48  -1.83  -1.42  -570.182876    33     1      
iter:  17  13:11:38  -2.24  -1.61  -569.481658    3      1      
iter:  18  13:15:28  -2.57  -1.62  -569.864809    3      1      
iter:  19  13:19:17  -1.93  -1.63  -571.845238    38     1      
iter:  20  13:23:07  -1.89  -1.65  -570.845587    4      1      
iter:  21  13:26:56  -1.84  -1.74  -585.947062    4      1      
iter:  22  13:30:46  -2.04  -1.52  -571.164154    3      1      
iter:  23  13:34:36  -2.16  -1.82  -571.401829    36     1      
iter:  24  13:38:27  -2.24  -1.83  -570.670319    3      1      
iter:  25  13:42:17  -2.16  -1.99  -572.128834    3      1      
iter:  26  13:46:07  -2.30  -1.91  -570.648234    36     1      
iter:  27  13:49:57  -2.35  -2.05  -572.929107    3      1      
iter:  28  13:53:47  -2.56  -1.87  -570.154720    3      1      
iter:  29  13:57:36  -2.65  -2.11  -570.519551    3      1      
iter:  30  14:01:26  -2.99  -2.10  -569.718365    3      1      
iter:  31  14:05:17  -2.90  -2.33  -570.315013    3      1      
iter:  32  14:09:05  -2.93  -2.17  -570.129813    3      1      
iter:  33  14:12:55  -3.13  -2.21  -570.016594    3      1      
iter:  34  14:16:45  -2.65  -2.29  -573.135368    4      1      
iter:  35  14:20:34  -2.66  -1.89  -570.553723    3      1      
iter:  36  14:24:24  -3.06  -2.16  -569.878148    3      1      
iter:  37  14:28:13  -3.38  -2.38  -569.741388    3      1      
iter:  38  14:32:03  -3.56  -2.46  -569.652158    3      1      
iter:  39  14:35:53  -3.82  -2.52  -569.647495    3      1      
iter:  40  14:39:44  -3.83  -2.53  -569.670301    3      1      
iter:  41  14:43:35  -3.47  -2.52  -569.712957    3      1      
iter:  42  14:47:25  -3.03  -2.55  -570.513906    3      1      
iter:  43  14:51:14  -3.09  -2.18  -569.860520    3      1      
iter:  44  14:55:04  -3.13  -2.41  -569.982772    3      1      
iter:  45  14:58:54  -3.44  -2.33  -569.655750    3      1      
iter:  46  15:02:43  -3.91  -2.62  -569.586522    2      1      
iter:  47  15:06:32  -4.25  -2.76  -569.593018    3      1      
iter:  48  15:10:22  -4.53  -2.78  -569.577323    2      1      
iter:  49  15:14:11  -4.22  -2.85  -569.601945    3      1      
iter:  50  15:18:01  -3.68  -2.80  -569.829678    3      1      
iter:  51  15:21:51  -3.66  -2.45  -569.706816    3      1      
iter:  52  15:25:40  -3.76  -2.57  -569.648536    3      1      
iter:  53  15:29:29  -3.97  -2.65  -569.609322    3      1      
iter:  54  15:33:18  -4.34  -2.79  -569.585723    3      1      
iter:  55  15:37:07  -4.85  -2.91  -569.577166    2      1      
iter:  56  15:40:57  -4.72  -2.98  -569.598137    3      1      
iter:  57  15:44:48  -4.50  -2.84  -569.593329    3      1      
iter:  58  15:48:38  -3.87  -2.88  -569.815728    3      1      
iter:  59  15:52:27  -4.00  -2.47  -569.596641    3      1      
iter:  60  15:56:16  -4.10  -3.01  -569.585851    3      1      
iter:  61  16:00:05  -4.47  -2.98  -569.582946    2      1      
iter:  62  16:03:55  -4.94  -2.98  -569.576384    2      1      
iter:  63  16:07:47  -5.39  -3.11  -569.574834    3      1      
iter:  64  16:11:37  -5.22  -3.18  -569.580946    2      1      
iter:  65  16:15:27  -5.25  -3.06  -569.574005    2      1      
iter:  66  16:19:17  -4.89  -3.20  -569.582726    3      1      
iter:  67  16:23:07  -4.55  -3.13  -569.608603    2      1      
iter:  68  16:26:57  -4.62  -2.86  -569.586237    3      1      
iter:  69  16:30:47  -4.96  -3.04  -569.575098    3      1      
iter:  70  16:34:36  -5.45  -3.22  -569.575651    2      1      
iter:  71  16:38:25  -5.81  -3.24  -569.575061    2      1      
iter:  72  16:42:15  -5.75  -3.31  -569.575065    2      1      
iter:  73  16:46:05  -4.99  -3.29  -569.588586    2      1      
iter:  74  16:49:54  -4.93  -3.02  -569.584583    2      1      
iter:  75  16:53:45  -4.88  -3.10  -569.582077    3      1      
iter:  76  16:57:35  -5.12  -3.14  -569.578247    3      1      
iter:  77  17:01:25  -5.35  -3.27  -569.574927    2      1      
iter:  78  17:05:15  -5.92  -3.38  -569.575783    2      1      
iter:  79  17:09:05  -5.74  -3.41  -569.578811    2      1      
iter:  80  17:12:56  -5.58  -3.27  -569.577573    2      1      
iter:  81  17:16:47  -5.13  -3.29  -569.577687    3      1      
iter:  82  17:20:36  -5.27  -3.21  -569.576732    3      1      
iter:  83  17:24:26  -5.16  -3.41  -569.578005    2      1      
iter:  84  17:28:17  -5.52  -3.39  -569.575293    2      1      
iter:  85  17:32:06  -5.82  -3.47  -569.576428    2      1      
iter:  86  17:35:55  -6.05  -3.38  -569.575718    2      1      
iter:  87  17:39:44  -5.74  -3.49  -569.576760    3      1      
iter:  88  17:43:32  -6.05  -3.46  -569.575687    2      1      
iter:  89  17:47:18  -5.51  -3.58  -569.575628    2      1      
iter:  90  17:51:05  -5.51  -3.48  -569.576950    2      1      
iter:  91  17:54:51  -5.59  -3.53  -569.579696    2      1      
iter:  92  17:58:37  -5.90  -3.30  -569.575784    2      1      
iter:  93  18:02:24  -6.01  -3.62  -569.575228    2      1      
iter:  94  18:06:10  -6.80  -3.61  -569.575341    2      1      
iter:  95  18:09:57  -6.34  -3.71  -569.576182    2      1      
iter:  96  18:13:45  -6.00  -3.62  -569.575208    2      1      
iter:  97  18:17:31  -5.72  -3.65  -569.578097    2      1      
iter:  98  18:21:18  -5.83  -3.36  -569.575751    2      1      
iter:  99  18:25:04  -5.62  -3.65  -569.577821    3      1      
iter: 100  18:28:51  -5.97  -3.48  -569.575600    2      1      
iter: 101  18:32:37  -6.68  -3.76  -569.575363    2      1      
iter: 102  18:36:24  -6.81  -3.81  -569.575835    2      1      
iter: 103  18:40:12  -6.21  -3.79  -569.576789    2      1      
iter: 104  18:44:00  -6.10  -3.53  -569.575767    2      1      
iter: 105  18:47:48  -5.76  -3.73  -569.576091    2      1      
iter: 106  18:51:35  -5.73  -3.53  -569.575866    3      1      
iter: 107  18:55:22  -6.21  -3.69  -569.576084    2      1      
iter: 108  18:59:08  -6.84  -3.80  -569.575596    2      1      
iter: 109  19:02:55  -6.67  -3.89  -569.575908    2      1      
iter: 110  19:06:42  -6.67  -3.80  -569.575791    2      1      
iter: 111  19:10:30  -6.50  -3.88  -569.576321    2      1      
iter: 112  19:14:16  -5.92  -3.81  -569.576518    2      1      
iter: 113  19:18:03  -5.88  -3.59  -569.575417    2      1      
iter: 114  19:21:49  -6.31  -3.70  -569.575694    2      1      
iter: 115  19:25:36  -6.67  -3.98  -569.575593    2      1      
iter: 116  19:29:22  -6.99  -3.92  -569.575543    2      1      
iter: 117  19:33:09  -7.58  -4.06  -569.575495    2      1      

Converged after 117 iterations.

Dipole moment: (-45.161205, -28.228875, -0.090024) |e|*Ang

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

Kinetic:       +334.457397
Potential:     -462.223687
External:        +0.000000
XC:            -469.091933
Entropy (-ST):   -2.998363
Local:          +28.781908
--------------------------
Free energy:   -571.074676
Extrapolated:  -569.575495

Fermi level: -6.12115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.16577    0.13550
  0   334     -6.11944    0.11016
  0   335     -6.09737    0.09796
  0   336     -6.09721    0.09787

  1   333     -6.18279    0.28862
  1   334     -6.15660    0.26120
  1   335     -6.13379    0.23625
  1   336     -6.12754    0.22932



Forces in eV/Ang:
  0 O     0.00000    0.01792    1.67553
  1 Mn   -0.00000   -0.00301   -2.31967
  2 Mn    0.00000    0.00081    2.75950
  3 O    -0.92479   -0.00156   -1.01804
  4 O     0.92479   -0.00155   -1.01805
  5 O     0.00002   -0.02782    0.40103
  6 O    -0.00000   -0.04842   -0.68223
  7 Mn   -0.00000    0.15636    0.12092
  8 Mn   -0.00005    0.14353   -0.00305
  9 O    -0.02016   -0.02294    0.04953
 10 O     0.02017   -0.02294    0.04953
 11 O     0.00001    0.26528    0.27856
 12 O     0.00003    0.02707   -0.05987
 13 Mn    0.00012    0.03715    0.13262
 14 Mn   -0.00001    0.03658   -0.00366
 15 O    -0.03840   -0.00353   -0.01567
 16 O     0.03841   -0.00360   -0.01569
 17 O     0.00005    0.05160   -0.25202
 18 O     0.00003   -0.02903   -0.12788
 19 Mn   -0.00091   -0.08596   -0.02425
 20 Mn   -0.00072   -0.20413   -0.63302
 21 O    -0.01021    0.26090    0.06875
 22 O     0.00860    0.25890    0.06642
 23 O     0.00091   -0.00553    0.04802
 24 O    -0.00001   -0.00649    1.74583
 25 Mn    0.00001   -0.04980   -2.53271
 26 Mn    0.00000   -0.00271    2.77581
 27 O    -0.92133    0.00146   -1.01989
 28 O     0.92132    0.00146   -1.01989
 29 O     0.00000    0.00291    0.36402
 30 O     0.00000    0.03185   -0.69803
 31 Mn   -0.00001    0.01316    0.19307
 32 Mn   -0.00003   -0.03574   -0.72455
 33 O     0.06272   -0.07800   -0.07018
 34 O    -0.06272   -0.07801   -0.07019
 35 O    -0.00002   -0.15706    0.13847
 36 O     0.00004   -0.00174   -0.01994
 37 Mn    0.00002   -0.40664    0.07544
 38 Mn    0.00017   -0.01171    0.08650
 39 O    -0.02536   -0.02229    0.06413
 40 O     0.02521   -0.02244    0.06419
 41 O    -0.00073   -0.08197    0.17331
 42 O    -0.00028    0.11204   -0.02683
 43 Mn    0.00060    0.27228    0.00589
 44 Mn    0.01141   -0.58742    1.36508
 45 O     1.17501   -0.46334   -0.66374
 46 O    -1.17981   -0.46372   -0.67001
 47 O     0.00081   -0.02324   -0.18905
 48 O    -0.00000   -0.01908    1.65869
 49 Mn    0.00001    0.07200   -2.50774
 50 Mn   -0.00000    0.00068    2.73564
 51 O    -0.91844    0.00051   -1.01923
 52 O     0.91844    0.00051   -1.01923
 53 O    -0.00001   -0.00622    0.42270
 54 O     0.00001    0.01694   -0.61499
 55 Mn   -0.00002   -0.18255    0.15279
 56 Mn    0.00001   -0.04229    0.06135
 57 O     0.05346    0.09652   -0.03097
 58 O    -0.05344    0.09654   -0.03098
 59 O    -0.00002   -0.04788    0.19337
 60 O    -0.00005   -0.05254   -0.08017
 61 Mn    0.00001    0.35381    0.24225
 62 Mn    0.00007    0.06841    0.00779
 63 O     0.06000    0.00794    0.00781
 64 O    -0.05998    0.00804    0.00776
 65 O     0.00001    0.12395   -0.10211
 66 O     0.00006   -0.02953   -0.00852
 67 Mn   -0.00079   -0.23448    0.04680
 68 Mn    0.00070   -0.26471    0.14295
 69 O    -0.15164    0.01691    0.49041
 70 O     0.15118    0.01551    0.49306
 71 O     0.00042    0.05979   -0.03088
 72 N     0.03074    4.13603    2.49156
 73 N    -0.06784    0.42603    1.59502
 74 O     0.04818    0.52742   -1.49760
 75 O    -0.04718   -3.87809   -2.84426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
               O                 
          OMn  ONN MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O    Mn              
         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      3.138576    2.819849   22.753068    ( 0.0000,  0.0000,  0.0000)
  73 N      3.124283    1.214873   23.321094    ( 0.0000,  0.0000,  0.0000)
  74 O      3.102715    0.946213   24.455197    ( 0.0000,  0.0000,  0.0000)
  75 O      3.142645    4.361647   23.227594    ( 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  19:42:54  -2.40   +inf  -574.540471    35     1      
iter:   2  19:46:45  -0.23  -1.85  -856.343937    37     1      
iter:   3  19:50:35  -1.39  -1.05  -609.130176    4      1      
iter:   4  19:54:24  -1.45  -1.50  -572.109737    33     1      
iter:   5  19:58:15  -2.03  -1.94  -581.824421    3      1      
iter:   6  20:02:05  -2.31  -1.66  -570.424156    4      1      
iter:   7  20:05:54  -2.63  -2.33  -570.172724    3      1      
iter:   8  20:09:44  -2.58  -2.43  -570.145828    3      1      
iter:   9  20:13:33  -2.78  -2.37  -570.015592    3      1      
iter:  10  20:17:23  -3.17  -2.49  -569.804523    3      1      
iter:  11  20:21:12  -3.26  -2.91  -569.934508    2      1      
iter:  12  20:25:01  -3.32  -2.56  -569.873260    3      1      
iter:  13  20:28:50  -3.64  -2.71  -569.803242    3      1      
iter:  14  20:32:39  -3.71  -2.87  -569.830093    3      1      
iter:  15  20:36:29  -3.90  -2.82  -569.863711    3      1      
iter:  16  20:40:19  -4.03  -2.65  -569.775447    2      1      
iter:  17  20:44:08  -4.32  -3.08  -569.778130    2      1      
iter:  18  20:47:58  -4.54  -3.09  -569.784854    2      1      
iter:  19  20:51:47  -4.30  -2.99  -569.794676    3      1      
iter:  20  20:55:36  -4.22  -2.95  -569.770834    3      1      
iter:  21  20:59:25  -3.80  -3.16  -569.969838    3      1      
iter:  22  21:03:16  -4.00  -2.51  -569.778545    2      1      
iter:  23  21:07:05  -4.54  -3.05  -569.779046    2      1      
iter:  24  21:10:54  -5.00  -3.05  -569.769115    2      1      
iter:  25  21:14:43  -4.94  -3.21  -569.774757    2      1      
iter:  26  21:18:33  -4.95  -3.07  -569.771392    3      1      
iter:  27  21:22:23  -4.73  -3.16  -569.764941    2      1      
iter:  28  21:26:12  -3.79  -3.23  -570.130712    3      1      
iter:  29  21:30:01  -3.88  -2.38  -569.772995    2      1      
iter:  30  21:33:50  -4.57  -3.07  -569.761908    2      1      
iter:  31  21:37:39  -4.85  -3.39  -569.763760    3      1      
iter:  32  21:41:29  -5.42  -3.38  -569.759200    2      1      
iter:  33  21:45:19  -5.91  -3.57  -569.759431    2      1      
iter:  34  21:49:08  -4.98  -3.56  -569.769938    2      1      
iter:  35  21:52:58  -4.94  -3.15  -569.759597    2      1      
iter:  36  21:56:47  -5.19  -3.45  -569.759808    2      1      
iter:  37  22:00:36  -5.51  -3.47  -569.759179    2      1      
iter:  38  22:04:25  -5.66  -3.49  -569.759167    2      1      
iter:  39  22:08:15  -6.27  -3.66  -569.757630    2      1      
iter:  40  22:12:04  -6.17  -3.82  -569.757917    2      1      
iter:  41  22:15:53  -5.86  -3.81  -569.758704    2      1      
iter:  42  22:19:42  -5.21  -3.69  -569.766017    2      1      
iter:  43  22:23:31  -5.11  -3.17  -569.760873    3      1      
iter:  44  22:27:20  -5.58  -3.45  -569.757373    3      1      
iter:  45  22:31:10  -6.07  -3.77  -569.757670    2      1      
iter:  46  22:34:58  -6.69  -3.99  -569.757435    2      1      
iter:  47  22:38:47  -6.94  -4.02  -569.757561    2      1      
iter:  48  22:42:36  -5.80  -4.01  -569.759342    2      1      
iter:  49  22:46:26  -5.87  -3.43  -569.757540    2      1      
iter:  50  22:50:20  -6.07  -4.02  -569.757809    2      1      
iter:  51  22:54:10  -6.31  -4.13  -569.757261    2      1      
iter:  52  22:57:58  -6.66  -3.99  -569.757477    2      1      
iter:  53  23:01:48  -7.02  -4.15  -569.757246    2      1      
iter:  54  23:05:38  -6.62  -4.33  -569.757131    2      1      
iter:  55  23:09:27  -6.78  -4.00  -569.757291    2      1      
iter:  56  23:13:16  -7.12  -4.24  -569.757236    2      1      
iter:  57  23:17:05  -6.90  -4.19  -569.757412    2      1      
iter:  58  23:20:54  -6.93  -4.08  -569.757129    2      1      
iter:  59  23:24:44  -7.27  -4.34  -569.757290    2      1      
iter:  60  23:28:34  -7.10  -4.33  -569.757503    2      1      
iter:  61  23:32:23  -7.23  -4.24  -569.757143    2      1      
iter:  62  23:36:12  -7.40  -4.41  -569.757302    2      1      

Converged after 62 iterations.

Dipole moment: (-45.160853, -28.244354, -0.033405) |e|*Ang

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

Kinetic:       +336.169225
Potential:     -463.379969
External:        +0.000000
XC:            -469.772900
Entropy (-ST):   -2.997828
Local:          +28.725256
--------------------------
Free energy:   -571.256216
Extrapolated:  -569.757302

Fermi level: -6.06457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.10937    0.13559
  0   334     -6.06301    0.11025
  0   335     -6.04171    0.09847
  0   336     -6.04115    0.09816

  1   333     -6.12612    0.28854
  1   334     -6.09996    0.26114
  1   335     -6.07690    0.23591
  1   336     -6.07076    0.22910



Forces in eV/Ang:
  0 O     0.00000    0.01761    1.67817
  1 Mn   -0.00000   -0.00287   -2.31962
  2 Mn    0.00000    0.00148    2.76125
  3 O    -0.92137   -0.00091   -1.01468
  4 O     0.92137   -0.00090   -1.01469
  5 O     0.00002   -0.02799    0.39912
  6 O    -0.00000   -0.04861   -0.68457
  7 Mn   -0.00000    0.15615    0.12012
  8 Mn   -0.00005    0.14283   -0.00360
  9 O    -0.01961   -0.02316    0.04970
 10 O     0.01962   -0.02316    0.04970
 11 O     0.00000    0.26517    0.27742
 12 O     0.00002    0.02931   -0.06205
 13 Mn    0.00011    0.03715    0.13704
 14 Mn   -0.00001    0.03537   -0.00360
 15 O    -0.03856   -0.00257   -0.01576
 16 O     0.03856   -0.00264   -0.01577
 17 O     0.00001    0.04908   -0.24721
 18 O     0.00002   -0.02809   -0.12040
 19 Mn   -0.00097   -0.08782   -0.04285
 20 Mn   -0.00048   -0.16829   -0.64204
 21 O    -0.01141    0.26581    0.07852
 22 O     0.00984    0.26391    0.07628
 23 O     0.00094   -0.00694    0.05939
 24 O    -0.00001   -0.00670    1.74839
 25 Mn    0.00001   -0.05017   -2.53169
 26 Mn    0.00000   -0.00346    2.77759
 27 O    -0.91822    0.00132   -1.01669
 28 O     0.91822    0.00132   -1.01669
 29 O     0.00000    0.00284    0.36276
 30 O     0.00000    0.03196   -0.70038
 31 Mn   -0.00001    0.01329    0.19159
 32 Mn   -0.00003   -0.03536   -0.72485
 33 O     0.06331   -0.07781   -0.07042
 34 O    -0.06331   -0.07782   -0.07044
 35 O    -0.00002   -0.15717    0.13748
 36 O     0.00004   -0.00138   -0.02095
 37 Mn    0.00001   -0.40611    0.07552
 38 Mn    0.00018   -0.01384    0.08545
 39 O    -0.02518   -0.02203    0.06382
 40 O     0.02504   -0.02217    0.06388
 41 O    -0.00073   -0.07947    0.18526
 42 O    -0.00028    0.10988   -0.01716
 43 Mn    0.00069    0.27118   -0.01142
 44 Mn    0.01099   -0.62633    1.23220
 45 O     1.15770   -0.46303   -0.62192
 46 O    -1.16246   -0.46390   -0.62759
 47 O     0.00080   -0.02401   -0.17672
 48 O    -0.00000   -0.01845    1.66121
 49 Mn    0.00001    0.07211   -2.50657
 50 Mn   -0.00000    0.00074    2.73737
 51 O    -0.91506    0.00002   -1.01592
 52 O     0.91506    0.00001   -1.01592
 53 O    -0.00001   -0.00586    0.42113
 54 O     0.00001    0.01700   -0.61658
 55 Mn   -0.00003   -0.18249    0.15170
 56 Mn    0.00001   -0.04284    0.06056
 57 O     0.05397    0.09656   -0.03107
 58 O    -0.05394    0.09658   -0.03108
 59 O    -0.00002   -0.04788    0.19176
 60 O    -0.00006   -0.05514   -0.08299
 61 Mn    0.00000    0.35319    0.24308
 62 Mn    0.00007    0.07296    0.00771
 63 O     0.05920    0.00452    0.00812
 64 O    -0.05919    0.00462    0.00808
 65 O     0.00002    0.12384   -0.10004
 66 O     0.00006   -0.02859   -0.00357
 67 Mn   -0.00078   -0.22454    0.02668
 68 Mn    0.00071   -0.26242    0.13125
 69 O    -0.14639    0.01894    0.49869
 70 O     0.14585    0.01767    0.50120
 71 O     0.00042    0.05866   -0.01760
 72 N     0.03097    4.35554    2.29014
 73 N    -0.03645    0.46919    0.69499
 74 O     0.03121    0.30279   -0.52302
 75 O    -0.03218   -3.92506   -2.66537

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O    O               
               O                 
          OMn  ONN MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O    Mn              
         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      3.138753    2.821166   22.768706    ( 0.0000,  0.0000,  0.0000)
  73 N      3.124324    1.216883   23.334885    ( 0.0000,  0.0000,  0.0000)
  74 O      3.103446    0.946512   24.464456    ( 0.0000,  0.0000,  0.0000)
  75 O      3.142396    4.338198   23.203910    ( 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  02:54:14  -2.36   +inf  -574.572047    4      1      
iter:   2  02:58:04  -0.18  -1.82  -934.829324    37     1      
iter:   3  03:01:54  -1.44  -0.98  -637.185381    37     1      
iter:   4  03:05:43  -1.35  -1.38  -571.356296    36     1      
iter:   5  03:09:33  -1.97  -2.09  -572.022829    3      1      
iter:   6  03:13:23  -2.07  -2.07  -571.686357    4      1      
iter:   7  03:17:12  -2.61  -2.05  -570.021553    3      1      
iter:   8  03:21:01  -2.65  -2.81  -570.493883    3      1      
iter:   9  03:24:50  -3.03  -2.29  -570.211619    3      1      
iter:  10  03:28:42  -3.10  -2.45  -570.078288    3      1      
iter:  11  03:32:33  -3.36  -2.62  -570.254988    2      1      
iter:  12  03:36:22  -3.20  -2.42  -570.067375    3      1      
iter:  13  03:40:11  -3.71  -2.67  -569.970782    2      1      
iter:  14  03:44:00  -4.07  -3.04  -569.986419    2      1      
iter:  15  03:47:50  -4.14  -2.94  -569.981679    3      1      
iter:  16  03:51:39  -4.20  -3.06  -570.007908    3      1      
iter:  17  03:55:28  -4.22  -2.79  -569.965681    3      1      
iter:  18  03:59:17  -4.23  -3.14  -569.981226    2      1      
iter:  19  04:03:06  -4.29  -2.99  -569.977017    3      1      
iter:  20  04:06:56  -4.69  -3.06  -569.962771    2      1      
iter:  21  04:10:45  -4.92  -3.21  -569.960251    2      1      
iter:  22  04:14:34  -4.45  -3.29  -570.002212    3      1      
iter:  23  04:18:23  -4.39  -2.86  -569.993653    2      1      
iter:  24  04:22:12  -4.62  -2.87  -569.965935    2      1      
iter:  25  04:26:01  -4.39  -3.12  -569.983849    3      1      
iter:  26  04:29:51  -4.48  -2.93  -569.963441    3      1      
iter:  27  04:33:40  -4.93  -3.29  -569.967999    2      1      
iter:  28  04:37:29  -4.93  -3.12  -569.959894    2      1      
iter:  29  04:41:19  -3.87  -3.24  -570.363594    3      1      
iter:  30  04:45:08  -3.95  -2.36  -569.960613    2      1      
iter:  31  04:48:58  -4.51  -3.33  -569.960946    3      1      
iter:  32  04:52:48  -4.77  -3.32  -569.961705    2      1      
iter:  33  04:56:38  -5.19  -3.17  -569.954580    2      1      
iter:  34  05:00:27  -5.75  -3.53  -569.955857    2      1      
iter:  35  05:04:16  -4.77  -3.48  -569.984833    3      1      
iter:  36  05:08:05  -4.81  -2.94  -569.954484    2      1      
iter:  37  05:11:55  -5.42  -3.50  -569.955328    2      1      
iter:  38  05:15:44  -5.09  -3.50  -569.957779    3      1      
iter:  39  05:19:34  -5.12  -3.38  -569.960111    2      1      
iter:  40  05:23:23  -5.62  -3.30  -569.954090    2      1      
iter:  41  05:27:12  -5.34  -3.55  -569.954265    2      1      
iter:  42  05:31:02  -5.19  -3.65  -569.956106    2      1      
iter:  43  05:34:51  -5.56  -3.54  -569.954181    2      1      
iter:  44  05:38:40  -5.85  -3.60  -569.953287    2      1      
iter:  45  05:42:29  -5.17  -3.75  -569.958868    2      1      
iter:  46  05:46:19  -5.19  -3.24  -569.956500    3      1      
iter:  47  05:50:08  -5.60  -3.57  -569.953470    2      1      
iter:  48  05:53:57  -6.11  -3.77  -569.952801    2      1      
iter:  49  05:57:47  -6.02  -4.14  -569.953179    2      1      
iter:  50  06:01:36  -6.55  -4.03  -569.952873    2      1      
iter:  51  06:05:26  -6.78  -4.32  -569.952737    2      1      
iter:  52  06:09:15  -7.02  -4.47  -569.952809    2      1      
iter:  53  06:13:05  -6.57  -4.17  -569.953247    2      1      
iter:  54  06:16:54  -6.64  -3.96  -569.952669    2      1      
iter:  55  06:20:43  -7.16  -4.36  -569.952943    2      1      
iter:  56  06:24:32  -7.31  -4.38  -569.952729    2      1      
iter:  57  06:28:22  -7.75  -4.45  -569.952787    2      1      

Converged after 57 iterations.

Dipole moment: (-45.159948, -28.242545, 0.003918) |e|*Ang

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

Kinetic:       +337.431425
Potential:     -464.384880
External:        +0.000000
XC:            -470.220820
Entropy (-ST):   -2.997225
Local:          +28.720101
--------------------------
Free energy:   -571.451399
Extrapolated:  -569.952787

Fermi level: -6.02689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.07162    0.13556
  0   334     -6.02513    0.11013
  0   335     -6.00550    0.09927
  0   336     -6.00412    0.09851

  1   333     -6.08822    0.28830
  1   334     -6.06265    0.26153
  1   335     -6.03899    0.23565
  1   336     -6.03286    0.22885



Forces in eV/Ang:
  0 O     0.00000    0.01878    1.67702
  1 Mn   -0.00000   -0.00304   -2.31810
  2 Mn    0.00000    0.00072    2.76241
  3 O    -0.92310   -0.00178   -1.01529
  4 O     0.92310   -0.00178   -1.01529
  5 O     0.00002   -0.02700    0.39846
  6 O    -0.00000   -0.04890   -0.68664
  7 Mn   -0.00000    0.15602    0.12037
  8 Mn   -0.00005    0.14372   -0.00338
  9 O    -0.01979   -0.02270    0.04990
 10 O     0.01980   -0.02270    0.04990
 11 O     0.00001    0.26479    0.27959
 12 O     0.00002    0.02695   -0.06011
 13 Mn    0.00011    0.03925    0.13399
 14 Mn   -0.00001    0.03547   -0.00211
 15 O    -0.03908   -0.00312   -0.01642
 16 O     0.03907   -0.00319   -0.01642
 17 O     0.00001    0.04347   -0.25236
 18 O     0.00001   -0.02871   -0.12184
 19 Mn   -0.00095   -0.08465   -0.05580
 20 Mn   -0.00052   -0.12806   -0.63729
 21 O    -0.01334    0.26434    0.08535
 22 O     0.01184    0.26252    0.08319
 23 O     0.00091   -0.00703    0.06494
 24 O    -0.00001   -0.00673    1.74710
 25 Mn    0.00001   -0.04917   -2.53229
 26 Mn    0.00000   -0.00232    2.77896
 27 O    -0.91924    0.00165   -1.01706
 28 O     0.91923    0.00165   -1.01706
 29 O    -0.00000    0.00276    0.36125
 30 O     0.00000    0.03222   -0.70286
 31 Mn   -0.00001    0.01348    0.19153
 32 Mn   -0.00002   -0.03663   -0.72498
 33 O     0.06298   -0.07763   -0.07007
 34 O    -0.06298   -0.07763   -0.07008
 35 O    -0.00002   -0.15703    0.13931
 36 O     0.00004   -0.00016   -0.02120
 37 Mn    0.00002   -0.40636    0.07565
 38 Mn    0.00018   -0.01215    0.08638
 39 O    -0.02449   -0.02150    0.06327
 40 O     0.02433   -0.02164    0.06333
 41 O    -0.00071   -0.07644    0.18583
 42 O    -0.00030    0.10873   -0.01810
 43 Mn    0.00087    0.26996   -0.02554
 44 Mn    0.01047   -0.65576    1.04261
 45 O     1.14079   -0.45989   -0.58307
 46 O    -1.14548   -0.46110   -0.58825
 47 O     0.00078   -0.02360   -0.16216
 48 O    -0.00000   -0.01956    1.66036
 49 Mn    0.00001    0.07119   -2.50727
 50 Mn   -0.00000    0.00038    2.73866
 51 O    -0.91662    0.00056   -1.01648
 52 O     0.91662    0.00055   -1.01649
 53 O    -0.00001   -0.00666    0.41979
 54 O     0.00001    0.01705   -0.61978
 55 Mn   -0.00003   -0.18260    0.15189
 56 Mn    0.00001   -0.04298    0.06081
 57 O     0.05376    0.09592   -0.03081
 58 O    -0.05374    0.09594   -0.03082
 59 O    -0.00002   -0.04764    0.19360
 60 O    -0.00006   -0.05472   -0.08058
 61 Mn   -0.00000    0.35003    0.24502
 62 Mn    0.00007    0.07055    0.00906
 63 O     0.05954    0.00590    0.00794
 64 O    -0.05953    0.00600    0.00789
 65 O     0.00003    0.12569   -0.10382
 66 O     0.00006   -0.03030   -0.00636
 67 Mn   -0.00078   -0.21432    0.01095
 68 Mn    0.00068   -0.25552    0.12169
 69 O    -0.14659    0.02022    0.50531
 70 O     0.14603    0.01904    0.50769
 71 O     0.00042    0.05358    0.00136
 72 N     0.03131    4.37216    1.96870
 73 N    -0.02718    0.41001    0.44064
 74 O     0.02471    0.20903   -0.15202
 75 O    -0.04089   -3.81106   -2.36219

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O    O               
               O                 
          OMn  ONN MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O    Mn              
         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      3.138978    2.820054   22.785447    ( 0.0000,  0.0000,  0.0000)
  73 N      3.124436    1.220403   23.350488    ( 0.0000,  0.0000,  0.0000)
  74 O      3.104326    0.945789   24.479321    ( 0.0000,  0.0000,  0.0000)
  75 O      3.141961    4.309855   23.175688    ( 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  08:40:45  -2.20   +inf  -575.037759    4      1      
iter:   2  08:44:36  -0.17  -1.82  -954.849078    34     1      
iter:   3  08:48:26  -1.41  -0.97  -644.186206    34     1      
iter:   4  08:52:16  -1.38  -1.38  -571.636319    36     1      
iter:   5  08:56:06  -1.61  -2.17  -573.036417    4      1      
iter:   6  08:59:55  -2.25  -1.98  -572.148767    3      1      
iter:   7  09:03:45  -2.40  -2.08  -570.332518    3      1      
iter:   8  09:07:34  -2.54  -2.47  -570.485438    3      1      
iter:   9  09:11:22  -2.82  -2.47  -570.405922    3      1      
iter:  10  09:15:11  -2.97  -2.45  -570.382098    4      1      
iter:  11  09:19:01  -3.14  -2.49  -570.382318    3      1      
iter:  12  09:22:51  -2.78  -2.50  -573.677780    3      1      
iter:  13  09:26:40  -2.85  -1.90  -570.184968    3      1      
iter:  14  09:30:31  -3.58  -2.92  -570.167505    3      1      
iter:  15  09:34:21  -3.96  -3.16  -570.171699    3      1      
iter:  16  09:38:10  -4.16  -3.18  -570.171947    2      1      
iter:  17  09:42:02  -4.03  -3.08  -570.185738    3      1      
iter:  18  09:45:52  -3.84  -2.95  -570.259120    3      1      
iter:  19  09:49:41  -3.87  -2.62  -570.251853    3      1      
iter:  20  09:53:31  -4.00  -2.71  -570.182863    3      1      
iter:  21  09:57:20  -4.43  -2.97  -570.176335    2      1      
iter:  22  10:01:09  -5.01  -3.00  -570.164818    3      1      
iter:  23  10:04:58  -5.37  -3.19  -570.164366    2      1      
iter:  24  10:08:47  -4.85  -3.22  -570.163140    2      1      
iter:  25  10:12:35  -4.26  -3.32  -570.189200    3      1      
iter:  26  10:16:23  -4.23  -2.90  -570.180907    3      1      
iter:  27  10:20:12  -4.45  -3.02  -570.181289    2      1      
iter:  28  10:24:02  -4.47  -3.02  -570.163728    3      1      
iter:  29  10:27:51  -4.59  -3.24  -570.174996    3      1      
iter:  30  10:31:40  -4.54  -3.06  -570.174014    3      1      
iter:  31  10:35:30  -4.96  -3.02  -570.164411    2      1      
iter:  32  10:39:20  -5.24  -3.15  -570.159671    2      1      
iter:  33  10:43:10  -5.57  -3.32  -570.159052    2      1      
iter:  34  10:47:00  -5.50  -3.35  -570.156156    2      1      
iter:  35  10:50:48  -5.22  -3.42  -570.167117    2      1      
iter:  36  10:54:37  -4.48  -3.14  -570.187776    3      1      
iter:  37  10:58:25  -4.60  -2.96  -570.157920    3      1      
iter:  38  11:02:15  -5.03  -3.47  -570.161558    2      1      
iter:  39  11:06:04  -5.41  -3.23  -570.157256    2      1      
iter:  40  11:09:53  -5.63  -3.42  -570.157823    2      1      
iter:  41  11:13:42  -5.74  -3.43  -570.155205    2      1      
iter:  42  11:17:32  -5.01  -3.56  -570.162561    3      1      
iter:  43  11:21:22  -5.19  -3.37  -570.158529    2      1      
iter:  44  11:25:12  -5.31  -3.33  -570.156111    2      1      
iter:  45  11:29:03  -5.62  -3.64  -570.155679    2      1      
iter:  46  11:32:51  -5.90  -3.61  -570.156009    2      1      
iter:  47  11:36:39  -6.05  -3.51  -570.157471    2      1      
iter:  48  11:40:28  -5.53  -3.45  -570.156141    2      1      
iter:  49  11:44:17  -5.12  -3.58  -570.160831    3      1      
iter:  50  11:48:06  -5.06  -3.36  -570.155322    3      1      
iter:  51  11:51:55  -5.46  -3.59  -570.157598    2      1      
iter:  52  11:55:43  -5.77  -3.39  -570.156781    2      1      
iter:  53  11:59:32  -6.11  -3.54  -570.155428    2      1      
iter:  54  12:03:21  -6.41  -3.62  -570.156095    2      1      
iter:  55  12:07:12  -5.99  -3.54  -570.155444    2      1      
iter:  56  12:11:06  -5.55  -3.58  -570.156613    2      1      
iter:  57  12:14:52  -4.70  -3.67  -570.198076    3      1      
iter:  58  12:18:38  -4.79  -2.82  -570.155074    3      1      
iter:  59  12:22:24  -5.34  -3.61  -570.156819    2      1      
iter:  60  12:26:10  -5.87  -3.52  -570.154563    2      1      
iter:  61  12:29:56  -6.46  -3.95  -570.154818    2      1      
iter:  62  12:33:41  -6.65  -3.88  -570.154598    2      1      
iter:  63  12:37:28  -5.95  -3.99  -570.154800    2      1      
iter:  64  12:41:13  -5.87  -3.72  -570.155274    2      1      
iter:  65  12:45:00  -5.73  -3.92  -570.154835    2      1      
iter:  66  12:48:46  -6.04  -3.69  -570.155301    2      1      
iter:  67  12:52:33  -6.45  -3.67  -570.154279    2      1      
iter:  68  12:56:20  -6.90  -4.10  -570.154605    2      1      
iter:  69  13:00:07  -6.72  -3.95  -570.154318    2      1      
iter:  70  13:03:54  -6.83  -3.96  -570.154404    2      1      
iter:  71  13:07:40  -6.14  -3.93  -570.155473    2      1      
iter:  72  13:11:28  -5.44  -3.78  -570.161075    2      1      
iter:  73  13:15:15  -5.60  -3.25  -570.154832    1      1      
iter:  74  13:19:03  -6.28  -3.98  -570.154255    2      1      
iter:  75  13:22:50  -6.68  -4.12  -570.154426    2      1      
iter:  76  13:26:37  -7.20  -4.02  -570.154292    2      1      
iter:  77  13:30:24  -7.02  -4.20  -570.154324    2      1      
iter:  78  13:34:11  -6.86  -4.07  -570.154322    2      1      
iter:  79  13:37:59  -6.00  -4.23  -570.155565    2      1      
iter:  80  13:41:46  -6.05  -3.55  -570.154589    2      1      
iter:  81  13:45:34  -6.78  -4.31  -570.154137    2      1      
iter:  82  13:49:21  -6.95  -4.62  -570.154294    2      1      
iter:  83  13:53:07  -7.27  -4.33  -570.154324    2      1      
iter:  84  13:56:55  -7.90  -4.61  -570.154248    2      1      

Converged after 84 iterations.

Dipole moment: (-45.159260, -28.230043, 0.031136) |e|*Ang

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

Kinetic:       +338.771875
Potential:     -465.479770
External:        +0.000000
XC:            -470.672569
Entropy (-ST):   -2.996042
Local:          +28.724237
--------------------------
Free energy:   -571.652269
Extrapolated:  -570.154248

Fermi level: -5.99883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.04370    0.13563
  0   334     -5.99665    0.10990
  0   335     -5.97880    0.10002
  0   336     -5.97721    0.09914

  1   333     -6.05990    0.28804
  1   334     -6.03460    0.26155
  1   335     -6.01079    0.23549
  1   336     -6.00441    0.22842



Forces in eV/Ang:
  0 O     0.00000    0.01701    1.67450
  1 Mn   -0.00000   -0.00387   -2.31779
  2 Mn    0.00000    0.00000    2.76318
  3 O    -0.92255   -0.00192   -1.01532
  4 O     0.92255   -0.00192   -1.01532
  5 O     0.00002   -0.02782    0.39892
  6 O    -0.00000   -0.04909   -0.68469
  7 Mn   -0.00000    0.15566    0.12067
  8 Mn   -0.00004    0.14226   -0.00295
  9 O    -0.01984   -0.02307    0.04992
 10 O     0.01984   -0.02308    0.04993
 11 O     0.00001    0.26463    0.27902
 12 O     0.00002    0.02583   -0.06025
 13 Mn    0.00009    0.04018    0.13512
 14 Mn   -0.00000    0.03562   -0.00011
 15 O    -0.03925   -0.00290   -0.01599
 16 O     0.03924   -0.00297   -0.01599
 17 O    -0.00001    0.03914   -0.25252
 18 O     0.00001   -0.02842   -0.12266
 19 Mn   -0.00089   -0.07961   -0.05635
 20 Mn   -0.00054   -0.08752   -0.62206
 21 O    -0.01608    0.26354    0.09379
 22 O     0.01466    0.26181    0.09169
 23 O     0.00083   -0.00927    0.06478
 24 O    -0.00001   -0.00583    1.74486
 25 Mn    0.00001   -0.04973   -2.52836
 26 Mn    0.00000   -0.00216    2.77972
 27 O    -0.91902    0.00122   -1.01721
 28 O     0.91900    0.00122   -1.01721
 29 O    -0.00000    0.00328    0.36133
 30 O     0.00000    0.03234   -0.70072
 31 Mn   -0.00001    0.01359    0.19160
 32 Mn   -0.00001   -0.03616   -0.72518
 33 O     0.06316   -0.07752   -0.06988
 34 O    -0.06317   -0.07753   -0.06989
 35 O    -0.00002   -0.15716    0.13876
 36 O     0.00003    0.00136   -0.02074
 37 Mn    0.00001   -0.40384    0.07551
 38 Mn    0.00019   -0.01208    0.08697
 39 O    -0.02394   -0.02122    0.06277
 40 O     0.02379   -0.02135    0.06284
 41 O    -0.00066   -0.07338    0.18853
 42 O    -0.00031    0.10703   -0.01710
 43 Mn    0.00099    0.26520   -0.03733
 44 Mn    0.00932   -0.66327    0.79542
 45 O     1.12340   -0.45469   -0.54105
 46 O    -1.12767   -0.45604   -0.54526
 47 O     0.00075   -0.02364   -0.14585
 48 O    -0.00001   -0.01857    1.65786
 49 Mn    0.00001    0.07249   -2.50508
 50 Mn   -0.00000    0.00093    2.73959
 51 O    -0.91617    0.00111   -1.01653
 52 O     0.91617    0.00111   -1.01653
 53 O    -0.00001   -0.00623    0.42045
 54 O     0.00001    0.01708   -0.61796
 55 Mn   -0.00003   -0.18233    0.15212
 56 Mn    0.00000   -0.04284    0.06105
 57 O     0.05391    0.09620   -0.03071
 58 O    -0.05388    0.09623   -0.03072
 59 O    -0.00002   -0.04764    0.19237
 60 O    -0.00006   -0.05576   -0.08126
 61 Mn   -0.00001    0.34430    0.24600
 62 Mn    0.00008    0.07140    0.01062
 63 O     0.06022    0.00535    0.00836
 64 O    -0.06020    0.00544    0.00831
 65 O     0.00004    0.12628   -0.10285
 66 O     0.00006   -0.03099   -0.00679
 67 Mn   -0.00077   -0.20196   -0.00455
 68 Mn    0.00062   -0.24013    0.11274
 69 O    -0.14841    0.02033    0.51483
 70 O     0.14787    0.01932    0.51694
 71 O     0.00039    0.05049    0.01118
 72 N     0.02952    4.39889    1.63544
 73 N    -0.02711    0.26947    0.50005
 74 O     0.04552    0.24228   -0.13825
 75 O    -0.02091   -3.70403   -2.05432

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O    O               
               O                 
          OMn  ONN MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O    Mn              
         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      3.139195    2.817631   22.800110    ( 0.0000,  0.0000,  0.0000)
  73 N      3.124521    1.223975   23.368722    ( 0.0000,  0.0000,  0.0000)
  74 O      3.105467    0.945474   24.492748    ( 0.0000,  0.0000,  0.0000)
  75 O      3.141700    4.281384   23.147592    ( 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  14:06:43  -2.22   +inf  -573.495238    4      1      
iter:   2  14:10:33  -0.45  -1.91  -832.946260    32     1      
iter:   3  14:14:23  -1.58  -1.03  -601.156204    3      1      
iter:   4  14:18:12  -1.49  -1.51  -579.949286    37     1      
iter:   5  14:22:01  -2.06  -1.67  -576.372844    3      1      
iter:   6  14:25:51  -2.22  -1.83  -572.144739    3      1      
iter:   7  14:29:40  -2.65  -2.04  -570.790089    4      1      
iter:   8  14:33:29  -2.57  -2.41  -571.486920    3      1      
iter:   9  14:37:18  -2.90  -2.15  -571.159666    3      1      
iter:  10  14:41:08  -3.37  -2.19  -570.621777    2      1      
iter:  11  14:44:58  -3.56  -2.43  -570.385121    2      1      
iter:  12  14:48:47  -3.42  -2.77  -570.624806    3      1      
iter:  13  14:52:36  -3.59  -2.45  -570.382774    3      1      
iter:  14  14:56:25  -4.04  -2.85  -570.353750    3      1      
iter:  15  15:00:15  -4.09  -3.05  -570.353843    3      1      
iter:  16  15:04:04  -3.70  -2.94  -570.513899    3      1      
iter:  17  15:07:54  -3.86  -2.54  -570.365042    3      1      
iter:  18  15:11:43  -4.23  -2.98  -570.351494    2      1      
iter:  19  15:15:33  -3.73  -3.03  -570.650933    4      1      
iter:  20  15:19:23  -3.73  -2.43  -570.353849    3      1      
iter:  21  15:23:12  -4.38  -2.97  -570.354726    2      1      
iter:  22  15:27:01  -4.62  -2.97  -570.341617    2      1      
iter:  23  15:30:51  -4.85  -3.12  -570.342799    2      1      
iter:  24  15:34:39  -5.24  -3.12  -570.345149    2      1      
iter:  25  15:38:28  -4.58  -3.06  -570.340752    2      1      
iter:  26  15:42:17  -4.16  -3.24  -570.371351    3      1      
iter:  27  15:46:07  -4.35  -2.94  -570.336469    2      1      
iter:  28  15:49:56  -4.71  -3.17  -570.353330    2      1      
iter:  29  15:53:45  -4.64  -2.99  -570.341650    2      1      
iter:  30  15:57:34  -5.01  -3.20  -570.330368    2      1      
iter:  31  16:01:23  -5.27  -3.61  -570.333250    2      1      
iter:  32  16:05:12  -5.43  -3.35  -570.332054    3      1      
iter:  33  16:09:02  -4.91  -3.43  -570.338202    2      1      
iter:  34  16:12:51  -4.93  -3.30  -570.332581    3      1      
iter:  35  16:16:40  -5.05  -3.30  -570.334002    2      1      
iter:  36  16:20:29  -5.38  -3.29  -570.332876    2      1      
iter:  37  16:24:19  -5.69  -3.38  -570.331164    2      1      
iter:  38  16:28:09  -5.84  -3.61  -570.329628    2      1      
iter:  39  16:32:00  -5.73  -3.72  -570.330759    2      1      
iter:  40  16:35:50  -5.80  -3.68  -570.331152    2      1      
iter:  41  16:39:39  -5.69  -3.46  -570.330947    2      1      
iter:  42  16:43:28  -5.42  -3.67  -570.330122    2      1      
iter:  43  16:47:18  -5.57  -3.54  -570.330734    2      1      
iter:  44  16:51:08  -5.74  -3.55  -570.330791    2      1      
iter:  45  16:54:57  -5.76  -3.49  -570.332216    2      1      
iter:  46  16:58:47  -5.72  -3.43  -570.329808    2      1      
iter:  47  17:02:36  -5.69  -3.83  -570.328806    2      1      
iter:  48  17:06:25  -5.91  -3.62  -570.329837    2      1      
iter:  49  17:10:15  -5.74  -3.63  -570.329845    2      1      
iter:  50  17:14:05  -5.80  -3.73  -570.329981    2      1      
iter:  51  17:17:54  -5.86  -3.74  -570.329498    2      1      
iter:  52  17:21:43  -6.05  -3.76  -570.329632    2      1      
iter:  53  17:25:32  -6.34  -3.67  -570.329338    2      1      
iter:  54  17:29:22  -6.38  -3.80  -570.328959    2      1      
iter:  55  17:33:12  -6.13  -3.90  -570.330357    2      1      
iter:  56  17:37:02  -6.00  -3.67  -570.329684    2      1      
iter:  57  17:40:52  -5.95  -3.56  -570.329921    2      1      
iter:  58  17:44:42  -5.82  -3.66  -570.329569    2      1      
iter:  59  17:48:33  -6.07  -3.73  -570.328643    2      1      
iter:  60  17:52:23  -6.29  -3.85  -570.329250    2      1      
iter:  61  17:56:12  -6.60  -3.84  -570.328722    2      1      
iter:  62  18:00:03  -6.39  -3.93  -570.329353    2      1      
iter:  63  18:03:53  -6.36  -3.97  -570.328963    2      1      
iter:  64  18:07:43  -6.08  -3.88  -570.330251    2      1      
iter:  65  18:11:33  -6.15  -3.58  -570.329691    2      1      
iter:  66  18:15:22  -6.12  -3.78  -570.328597    2      1      
iter:  67  18:19:11  -6.49  -3.99  -570.329111    2      1      
iter:  68  18:23:00  -6.44  -4.01  -570.328825    2      1      
iter:  69  18:26:49  -6.62  -3.77  -570.328839    2      1      
iter:  70  18:30:39  -6.31  -3.99  -570.328802    2      1      
iter:  71  18:34:29  -6.47  -3.84  -570.328464    2      1      
iter:  72  18:38:17  -6.29  -4.01  -570.329519    2      1      
iter:  73  18:42:07  -6.56  -3.77  -570.328656    2      1      
iter:  74  18:45:56  -6.30  -3.94  -570.329496    2      1      
iter:  75  18:49:53  -6.48  -3.91  -570.328784    2      1      
iter:  76  18:53:42  -6.57  -4.04  -570.329136    2      1      
iter:  77  18:57:33  -6.84  -3.88  -570.328987    2      1      
iter:  78  19:01:22  -6.53  -4.03  -570.328437    2      1      
iter:  79  19:05:11  -6.81  -4.03  -570.328780    2      1      
iter:  80  19:09:01  -6.56  -4.19  -570.328708    2      1      
iter:  81  19:12:51  -6.64  -3.80  -570.328702    2      1      
iter:  82  19:16:41  -6.76  -4.16  -570.328566    2      1      
iter:  83  19:20:32  -6.96  -4.14  -570.328486    2      1      
iter:  84  19:24:23  -6.79  -4.26  -570.329128    2      1      
iter:  85  19:28:14  -7.16  -3.95  -570.328649    2      1      
iter:  86  19:32:05  -6.74  -4.12  -570.329157    2      1      
iter:  87  19:35:55  -6.72  -4.02  -570.328635    2      1      
iter:  88  19:39:44  -6.92  -4.11  -570.328713    2      1      
iter:  89  19:43:34  -6.91  -4.14  -570.328789    2      1      
iter:  90  19:47:23  -6.66  -4.09  -570.328295    2      1      
iter:  91  19:51:12  -6.90  -4.03  -570.328655    2      1      
iter:  92  19:55:02  -6.94  -4.29  -570.328566    2      1      
iter:  93  19:58:51  -6.83  -3.96  -570.328734    2      1      
iter:  94  20:02:40  -7.14  -4.26  -570.328650    2      1      
iter:  95  20:06:30  -6.93  -4.24  -570.328555    2      1      
iter:  96  20:10:19  -6.82  -4.31  -570.329031    2      1      
iter:  97  20:14:09  -6.93  -4.10  -570.328480    2      1      
iter:  98  20:17:58  -6.95  -4.33  -570.328896    2      1      
iter:  99  20:21:47  -6.74  -4.03  -570.328444    2      1      
iter: 100  20:25:36  -7.19  -4.19  -570.328532    2      1      
iter: 101  20:29:26  -7.02  -4.42  -570.328647    2      1      
iter: 102  20:33:16  -7.21  -4.14  -570.328383    2      1      
iter: 103  20:37:05  -7.30  -4.37  -570.328667    2      1      
iter: 104  20:40:55  -7.28  -4.37  -570.328503    2      1      
iter: 105  20:44:45  -6.84  -4.20  -570.328903    2      1      
iter: 106  20:48:34  -6.99  -4.15  -570.328589    2      1      
iter: 107  20:52:21  -6.89  -4.32  -570.328565    2      1      
iter: 108  20:56:09  -7.22  -4.17  -570.328711    2      1      
iter: 109  20:59:56  -7.53  -4.44  -570.328484    2      1      

Converged after 109 iterations.

Dipole moment: (-45.158628, -28.223338, 0.068310) |e|*Ang

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

Kinetic:       +340.797062
Potential:     -467.104834
External:        +0.000000
XC:            -471.249905
Entropy (-ST):   -2.995444
Local:          +28.726916
--------------------------
Free energy:   -571.826206
Extrapolated:  -570.328484

Fermi level: -5.96131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.00602    0.13555
  0   334     -5.95873    0.10968
  0   335     -5.94262    0.10076
  0   336     -5.94118    0.09996

  1   333     -6.02248    0.28815
  1   334     -5.99719    0.26166
  1   335     -5.97308    0.23528
  1   336     -5.96634    0.22781



Forces in eV/Ang:
  0 O     0.00000    0.01657    1.67473
  1 Mn    0.00000   -0.00445   -2.31474
  2 Mn    0.00000   -0.00024    2.76299
  3 O    -0.92325   -0.00216   -1.01609
  4 O     0.92324   -0.00215   -1.01609
  5 O     0.00002   -0.02815    0.39949
  6 O    -0.00000   -0.04902   -0.68607
  7 Mn   -0.00000    0.15550    0.12095
  8 Mn   -0.00004    0.14155   -0.00261
  9 O    -0.01943   -0.02325    0.04995
 10 O     0.01944   -0.02325    0.04996
 11 O     0.00000    0.26450    0.27893
 12 O     0.00002    0.02356   -0.05875
 13 Mn    0.00009    0.04216    0.13256
 14 Mn    0.00000    0.03705    0.00156
 15 O    -0.04024   -0.00280   -0.01577
 16 O     0.04022   -0.00287   -0.01577
 17 O    -0.00005    0.03337   -0.25434
 18 O     0.00001   -0.02812   -0.12190
 19 Mn   -0.00082   -0.07648   -0.06788
 20 Mn   -0.00045   -0.04547   -0.59630
 21 O    -0.01944    0.26391    0.10062
 22 O     0.01810    0.26229    0.09859
 23 O     0.00079   -0.01006    0.06689
 24 O    -0.00000   -0.00541    1.74504
 25 Mn    0.00000   -0.04960   -2.52452
 26 Mn    0.00000   -0.00180    2.77973
 27 O    -0.91976    0.00123   -1.01801
 28 O     0.91977    0.00123   -1.01801
 29 O    -0.00001    0.00355    0.36131
 30 O     0.00000    0.03227   -0.70233
 31 Mn   -0.00000    0.01384    0.19164
 32 Mn   -0.00000   -0.03617   -0.72560
 33 O     0.06351   -0.07724   -0.06981
 34 O    -0.06352   -0.07725   -0.06981
 35 O    -0.00002   -0.15734    0.13885
 36 O     0.00003    0.00274   -0.01997
 37 Mn   -0.00000   -0.40030    0.07529
 38 Mn    0.00020   -0.01174    0.08764
 39 O    -0.02396   -0.02109    0.06140
 40 O     0.02380   -0.02122    0.06148
 41 O    -0.00065   -0.07023    0.19023
 42 O    -0.00032    0.10503   -0.01439
 43 Mn    0.00109    0.26086   -0.05739
 44 Mn    0.00863   -0.64388    0.50373
 45 O     1.10733   -0.44562   -0.50449
 46 O    -1.11132   -0.44735   -0.50784
 47 O     0.00074   -0.02446   -0.13101
 48 O    -0.00001   -0.01847    1.65803
 49 Mn    0.00001    0.07284   -2.50216
 50 Mn   -0.00000    0.00080    2.73955
 51 O    -0.91688    0.00135   -1.01733
 52 O     0.91688    0.00134   -1.01734
 53 O    -0.00001   -0.00616    0.42112
 54 O     0.00001    0.01705   -0.61957
 55 Mn   -0.00003   -0.18244    0.15236
 56 Mn   -0.00000   -0.04268    0.06133
 57 O     0.05432    0.09605   -0.03068
 58 O    -0.05428    0.09608   -0.03068
 59 O    -0.00002   -0.04760    0.19165
 60 O    -0.00006   -0.05553   -0.08003
 61 Mn   -0.00000    0.33671    0.24654
 62 Mn    0.00008    0.07041    0.01192
 63 O     0.06074    0.00543    0.00803
 64 O    -0.06072    0.00551    0.00797
 65 O     0.00005    0.12747   -0.10153
 66 O     0.00005   -0.03156   -0.00597
 67 Mn   -0.00075   -0.18710   -0.02837
 68 Mn    0.00056   -0.22744    0.10616
 69 O    -0.15131    0.01847    0.52504
 70 O     0.15068    0.01764    0.52701
 71 O     0.00037    0.04631    0.01899
 72 N     0.02859    4.31946    1.32096
 73 N    -0.01106    0.14549    0.24114
 74 O     0.01710    0.16662    0.19475
 75 O    -0.02269   -3.54407   -1.69257

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O    O               
               O                 
          OMn  ONN 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      3.139424    2.814925   22.812868    ( 0.0000,  0.0000,  0.0000)
  73 N      3.124744    1.227482   23.385534    ( 0.0000,  0.0000,  0.0000)
  74 O      3.106350    0.944322   24.508595    ( 0.0000,  0.0000,  0.0000)
  75 O      3.141408    4.252482   23.119941    ( 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  21:09:44  -2.20   +inf  -573.265572    4      1      
iter:   2  21:13:33  -0.54  -1.95  -804.247605    35     1      
iter:   3  21:17:22  -1.64  -1.05  -596.969904    3      1      
iter:   4  21:21:10  -1.54  -1.55  -579.051229    37     1      
iter:   5  21:24:59  -2.09  -1.69  -576.260574    3      1      
iter:   6  21:28:48  -2.25  -1.83  -572.080373    3      1      
iter:   7  21:32:38  -2.69  -2.07  -570.931169    4      1      
iter:   8  21:36:27  -2.60  -2.42  -571.381878    3      1      
iter:   9  21:40:16  -2.94  -2.21  -571.187325    3      1      
iter:  10  21:44:05  -3.40  -2.22  -570.683288    2      1      
iter:  11  21:47:54  -3.57  -2.51  -570.518310    2      1      
iter:  12  21:51:43  -3.48  -2.90  -570.702341    3      1      
iter:  13  21:55:33  -3.65  -2.55  -570.522265    3      1      
iter:  14  21:59:23  -3.97  -2.91  -570.507937    3      1      
iter:  15  22:03:12  -3.96  -3.05  -570.529499    3      1      
iter:  16  22:07:01  -3.73  -2.82  -570.734424    2      1      
iter:  17  22:10:50  -3.90  -2.47  -570.513356    2      1      
iter:  18  22:14:39  -4.15  -3.00  -570.522116    2      1      
iter:  19  22:18:31  -4.13  -2.86  -570.538413    3      1      
iter:  20  22:22:20  -4.21  -2.88  -570.495489    3      1      
iter:  21  22:26:09  -4.51  -3.11  -570.506486    2      1      
iter:  22  22:29:58  -4.17  -3.01  -570.558156    3      1      
iter:  23  22:33:47  -4.26  -2.73  -570.489975    3      1      
iter:  24  22:37:37  -4.79  -3.21  -570.488861    2      1      
iter:  25  22:41:27  -4.79  -3.29  -570.503662    2      1      
iter:  26  22:45:16  -4.64  -2.97  -570.491299    3      1      
iter:  27  22:49:05  -4.96  -3.31  -570.483792    2      1      
iter:  28  22:52:54  -4.69  -3.42  -570.516631    2      1      
iter:  29  22:56:43  -4.49  -2.91  -570.493123    3      1      
iter:  30  23:00:31  -4.84  -3.21  -570.485351    2      1      
iter:  31  23:04:20  -4.99  -3.37  -570.492994    3      1      
iter:  32  23:08:10  -4.92  -3.22  -570.484289    2      1      
iter:  33  23:11:59  -5.38  -3.33  -570.485793    2      1      
iter:  34  23:15:48  -5.51  -3.38  -570.483111    2      1      
iter:  35  23:19:37  -5.12  -3.39  -570.492091    2      1      
iter:  36  23:23:28  -5.14  -3.15  -570.486128    2      1      
iter:  37  23:27:18  -5.30  -3.36  -570.488118    2      1      
iter:  38  23:31:08  -4.82  -3.20  -570.493157    3      1      
iter:  39  23:34:57  -4.88  -3.28  -570.482367    2      1      
iter:  40  23:38:47  -5.33  -3.49  -570.488071    2      1      
iter:  41  23:42:37  -5.30  -3.25  -570.482985    2      1      
iter:  42  23:46:26  -5.54  -3.50  -570.481753    2      1      
iter:  43  23:50:15  -6.09  -3.59  -570.481953    2      1      
iter:  44  23:54:04  -5.67  -3.65  -570.483955    2      1      
iter:  45  23:57:54  -5.27  -3.31  -570.483385    2      1      
iter:  46  00:01:44  -5.36  -3.56  -570.482399    2      1      
iter:  47  00:05:33  -5.27  -3.46  -570.486015    2      1      
iter:  48  00:09:23  -5.28  -3.32  -570.483060    2      1      
iter:  49  00:13:13  -5.78  -3.59  -570.480925    2      1      
iter:  50  00:17:02  -6.09  -3.66  -570.481148    2      1      
iter:  51  00:20:52  -5.98  -3.82  -570.481938    2      1      
iter:  52  00:24:43  -6.07  -3.55  -570.481688    2      1      
iter:  53  00:28:32  -5.82  -3.58  -570.481058    2      1      
iter:  54  00:32:21  -5.55  -3.55  -570.481156    2      1      
iter:  55  00:36:10  -5.56  -3.63  -570.483134    2      1      
iter:  56  00:39:59  -5.72  -3.62  -570.482857    2      1      
iter:  57  00:43:49  -5.75  -3.43  -570.481166    2      1      
iter:  58  00:47:38  -6.20  -3.79  -570.480571    2      1      
iter:  59  00:51:25  -6.53  -3.85  -570.481399    2      1      
iter:  60  00:55:12  -6.27  -3.74  -570.481047    2      1      
iter:  61  00:58:59  -5.91  -3.78  -570.480042    2      1      
iter:  62  01:02:45  -5.73  -3.70  -570.482134    3      1      
iter:  63  01:06:33  -5.70  -3.60  -570.482102    2      1      
iter:  64  01:10:20  -5.84  -3.47  -570.481195    2      1      
iter:  65  01:14:07  -6.30  -3.83  -570.480266    2      1      
iter:  66  01:17:54  -6.79  -3.90  -570.480226    2      1      
iter:  67  01:21:41  -6.57  -3.98  -570.480974    2      1      
iter:  68  01:25:29  -6.38  -3.85  -570.480548    2      1      
iter:  69  01:29:25  -6.05  -3.72  -570.481473    2      1      
iter:  70  01:33:12  -5.85  -3.61  -570.480448    2      1      
iter:  71  01:37:00  -5.98  -3.75  -570.481124    2      1      
iter:  72  01:40:49  -6.32  -3.79  -570.480786    2      1      
iter:  73  01:44:37  -6.62  -3.87  -570.480040    2      1      
iter:  74  01:48:25  -6.94  -4.03  -570.480417    2      1      
iter:  75  01:52:13  -6.77  -4.09  -570.480796    2      1      
iter:  76  01:56:01  -6.44  -3.75  -570.480530    2      1      
iter:  77  01:59:49  -6.11  -4.02  -570.480225    2      1      
iter:  78  02:03:37  -6.16  -3.79  -570.479970    2      1      
iter:  79  02:07:25  -6.28  -3.99  -570.481136    2      1      
iter:  80  02:11:13  -6.55  -3.83  -570.480294    2      1      
iter:  81  02:15:01  -6.84  -3.93  -570.480237    2      1      
iter:  82  02:18:49  -6.91  -4.17  -570.480107    2      1      
iter:  83  02:22:37  -6.50  -3.96  -570.480576    2      1      
iter:  84  02:26:25  -6.54  -4.02  -570.480443    2      1      
iter:  85  02:30:13  -6.38  -3.96  -570.479755    2      1      
iter:  86  02:34:01  -6.46  -3.90  -570.480300    2      1      
iter:  87  02:37:50  -6.71  -4.13  -570.480270    2      1      
iter:  88  02:41:37  -7.02  -3.94  -570.480318    2      1      
iter:  89  02:45:25  -6.84  -4.18  -570.480205    2      1      
iter:  90  02:49:14  -6.63  -3.90  -570.480106    2      1      
iter:  91  02:53:01  -6.65  -4.15  -570.480348    2      1      
iter:  92  02:56:50  -6.60  -4.04  -570.480041    2      1      
iter:  93  03:00:37  -6.35  -4.08  -570.480296    2      1      
iter:  94  03:04:25  -6.42  -3.83  -570.480553    2      1      
iter:  95  03:08:14  -6.72  -4.02  -570.480234    2      1      
iter:  96  03:12:01  -6.88  -4.20  -570.480135    2      1      
iter:  97  03:15:49  -7.28  -4.00  -570.480113    2      1      
iter:  98  03:19:37  -7.22  -4.25  -570.480225    2      1      
iter:  99  03:23:25  -6.78  -4.13  -570.480267    2      1      
iter: 100  03:27:14  -6.51  -3.99  -570.479795    2      1      
iter: 101  03:31:02  -6.57  -3.97  -570.480215    2      1      
iter: 102  03:34:50  -6.47  -3.98  -570.480703    2      1      
iter: 103  03:38:38  -6.62  -3.88  -570.480057    2      1      
iter: 104  03:42:26  -7.28  -4.30  -570.479994    2      1      
iter: 105  03:46:15  -7.59  -4.44  -570.480015    2      1      

Converged after 105 iterations.

Dipole moment: (-45.158120, -28.211900, 0.094866) |e|*Ang

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

Kinetic:       +342.538193
Potential:     -468.497891
External:        +0.000000
XC:            -471.751293
Entropy (-ST):   -2.994645
Local:          +28.728299
--------------------------
Free energy:   -571.977337
Extrapolated:  -570.480015

Fermi level: -5.93416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.97885    0.13553
  0   334     -5.93128    0.10951
  0   335     -5.91658    0.10137
  0   336     -5.91585    0.10097

  1   333     -5.99560    0.28842
  1   334     -5.96970    0.26130
  1   335     -5.94584    0.23518
  1   336     -5.93857    0.22712



Forces in eV/Ang:
  0 O     0.00000    0.01644    1.67527
  1 Mn    0.00000   -0.00419   -2.31249
  2 Mn    0.00000   -0.00045    2.76294
  3 O    -0.92218   -0.00187   -1.01592
  4 O     0.92217   -0.00187   -1.01593
  5 O     0.00002   -0.02809    0.40020
  6 O    -0.00000   -0.04887   -0.68464
  7 Mn   -0.00000    0.15580    0.12091
  8 Mn   -0.00004    0.14164   -0.00248
  9 O    -0.01955   -0.02313    0.04984
 10 O     0.01955   -0.02313    0.04984
 11 O     0.00000    0.26469    0.27783
 12 O     0.00003    0.02241   -0.06010
 13 Mn    0.00009    0.04209    0.13376
 14 Mn    0.00000    0.03764    0.00265
 15 O    -0.04064   -0.00204   -0.01585
 16 O     0.04062   -0.00211   -0.01585
 17 O    -0.00006    0.02938   -0.25580
 18 O     0.00001   -0.02713   -0.12083
 19 Mn   -0.00075   -0.07277   -0.07233
 20 Mn   -0.00052   -0.00922   -0.56511
 21 O    -0.02243    0.26388    0.10619
 22 O     0.02118    0.26240    0.10427
 23 O     0.00075   -0.01076    0.06668
 24 O    -0.00000   -0.00581    1.74585
 25 Mn    0.00000   -0.05002   -2.52135
 26 Mn    0.00000   -0.00212    2.77965
 27 O    -0.91865    0.00081   -1.01782
 28 O     0.91865    0.00080   -1.01781
 29 O    -0.00001    0.00325    0.36139
 30 O     0.00000    0.03203   -0.70065
 31 Mn   -0.00000    0.01419    0.19172
 32 Mn    0.00001   -0.03676   -0.72618
 33 O     0.06344   -0.07699   -0.06986
 34 O    -0.06346   -0.07700   -0.06987
 35 O    -0.00002   -0.15782    0.13795
 36 O     0.00002    0.00414   -0.02102
 37 Mn   -0.00001   -0.39458    0.07479
 38 Mn    0.00020   -0.01247    0.08758
 39 O    -0.02356   -0.02074    0.05981
 40 O     0.02340   -0.02086    0.05989
 41 O    -0.00062   -0.06724    0.18816
 42 O    -0.00032    0.10301   -0.01081
 43 Mn    0.00116    0.25481   -0.07439
 44 Mn    0.00757   -0.59994    0.16765
 45 O     1.09231   -0.43480   -0.47018
 46 O    -1.09577   -0.43657   -0.47265
 47 O     0.00072   -0.02533   -0.11567
 48 O    -0.00001   -0.01780    1.65875
 49 Mn    0.00001    0.07286   -2.49836
 50 Mn   -0.00000    0.00131    2.73939
 51 O    -0.91580    0.00148   -1.01715
 52 O     0.91580    0.00148   -1.01715
 53 O    -0.00001   -0.00586    0.42190
 54 O     0.00001    0.01704   -0.61794
 55 Mn   -0.00003   -0.18315    0.15230
 56 Mn   -0.00000   -0.04295    0.06150
 57 O     0.05422    0.09564   -0.03078
 58 O    -0.05418    0.09567   -0.03079
 59 O    -0.00002   -0.04767    0.18978
 60 O    -0.00006   -0.05590   -0.08189
 61 Mn   -0.00000    0.32809    0.24552
 62 Mn    0.00008    0.07263    0.01299
 63 O     0.06115    0.00366    0.00765
 64 O    -0.06113    0.00374    0.00759
 65 O     0.00005    0.12808   -0.09968
 66 O     0.00005   -0.03245   -0.00466
 67 Mn   -0.00074   -0.17202   -0.04948
 68 Mn    0.00051   -0.21451    0.10259
 69 O    -0.15479    0.01490    0.53633
 70 O     0.15417    0.01419    0.53813
 71 O     0.00036    0.04222    0.02422
 72 N     0.03001    4.17147    1.06133
 73 N    -0.00049   -0.01468    0.31816
 74 O     0.00958    0.16873    0.23881
 75 O    -0.02230   -3.33748   -1.30051

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O    O               
               O                 
          OMn  ONN 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      3.139698    2.811927   22.824217    ( 0.0000,  0.0000,  0.0000)
  73 N      3.125072    1.230366   23.403879    ( 0.0000,  0.0000,  0.0000)
  74 O      3.107122    0.942890   24.524991    ( 0.0000,  0.0000,  0.0000)
  75 O      3.141053    4.222971   23.092941    ( 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  03:56:03  -2.15   +inf  -573.494357    4      1      
iter:   2  03:59:53  -0.55  -1.93  -797.700592    36     1      
iter:   3  04:03:42  -1.61  -1.06  -594.146410    4      1      
iter:   4  04:07:32  -1.55  -1.57  -578.637917    36     1      
iter:   5  04:11:23  -2.08  -1.71  -578.319713    3      1      
iter:   6  04:15:13  -2.30  -1.78  -571.992848    3      1      
iter:   7  04:19:02  -2.73  -2.13  -571.256321    4      1      
iter:   8  04:22:51  -2.64  -2.33  -571.237004    3      1      
iter:   9  04:26:40  -2.84  -2.28  -571.278662    3      1      
iter:  10  04:30:30  -3.35  -2.22  -570.821400    2      1      
iter:  11  04:34:20  -3.57  -2.52  -570.645789    3      1      
iter:  12  04:38:10  -3.46  -2.89  -570.786105    3      1      
iter:  13  04:41:58  -3.61  -2.58  -570.664508    3      1      
iter:  14  04:45:48  -3.93  -2.85  -570.640527    3      1      
iter:  15  04:49:37  -3.87  -3.02  -570.660132    3      1      
iter:  16  04:53:26  -3.76  -2.81  -570.787591    2      1      
iter:  17  04:57:15  -3.92  -2.54  -570.642471    2      1      
iter:  18  05:01:04  -4.13  -3.05  -570.641388    2      1      
iter:  19  05:04:53  -4.11  -2.94  -570.653909    3      1      
iter:  20  05:08:42  -4.32  -2.93  -570.622422    3      1      
iter:  21  05:12:31  -4.64  -3.14  -570.630137    2      1      
iter:  22  05:16:21  -4.62  -3.07  -570.634570    2      1      
iter:  23  05:20:10  -4.58  -2.99  -570.622918    2      1      
iter:  24  05:24:00  -4.87  -3.13  -570.623450    2      1      
iter:  25  05:27:48  -4.68  -3.16  -570.636974    3      1      
iter:  26  05:31:37  -4.62  -2.95  -570.620699    3      1      
iter:  27  05:35:26  -4.88  -3.30  -570.614071    2      1      
iter:  28  05:39:15  -4.90  -3.37  -570.637223    2      1      
iter:  29  05:43:05  -4.76  -2.96  -570.616880    2      1      
iter:  30  05:46:54  -4.99  -3.34  -570.615127    2      1      
iter:  31  05:50:43  -5.13  -3.37  -570.617567    3      1      
iter:  32  05:54:32  -5.05  -3.34  -570.614700    2      1      
iter:  33  05:58:21  -5.27  -3.29  -570.616736    2      1      
iter:  34  06:02:11  -5.23  -3.32  -570.615413    2      1      
iter:  35  06:06:01  -5.04  -3.24  -570.621081    2      1      
iter:  36  06:09:50  -5.12  -3.15  -570.614430    2      1      
iter:  37  06:13:39  -5.29  -3.39  -570.616175    2      1      
iter:  38  06:17:28  -4.98  -3.23  -570.619312    3      1      
iter:  39  06:21:18  -5.10  -3.33  -570.612160    3      1      
iter:  40  06:25:08  -5.35  -3.50  -570.620583    2      1      
iter:  41  06:28:58  -5.17  -3.17  -570.612908    2      1      
iter:  42  06:32:46  -5.28  -3.40  -570.611844    2      1      
iter:  43  06:36:33  -5.55  -3.45  -570.612047    2      1      
iter:  44  06:40:20  -5.38  -3.56  -570.614051    2      1      
iter:  45  06:44:06  -5.17  -3.33  -570.614492    3      1      
iter:  46  06:47:53  -5.20  -3.47  -570.612907    2      1      
iter:  47  06:51:40  -5.17  -3.33  -570.614939    2      1      
iter:  48  06:55:27  -5.28  -3.28  -570.612257    2      1      
iter:  49  06:59:14  -5.62  -3.63  -570.612205    2      1      
iter:  50  07:03:01  -5.96  -3.51  -570.611328    2      1      
iter:  51  07:06:48  -5.78  -3.66  -570.610522    2      1      
iter:  52  07:10:35  -5.76  -3.54  -570.613814    2      1      
iter:  53  07:14:22  -5.44  -3.39  -570.612575    2      1      
iter:  54  07:18:09  -5.45  -3.46  -570.611337    2      1      
iter:  55  07:21:56  -5.42  -3.51  -570.609856    2      1      
iter:  56  07:25:43  -5.63  -3.67  -570.610732    2      1      
iter:  57  07:29:29  -5.53  -3.47  -570.612269    3      1      
iter:  58  07:33:16  -5.80  -3.58  -570.609930    2      1      
iter:  59  07:37:03  -6.09  -3.84  -570.609400    2      1      
iter:  60  07:40:50  -5.74  -3.75  -570.610391    2      1      
iter:  61  07:44:37  -5.67  -3.67  -570.612425    2      1      
iter:  62  07:48:24  -5.61  -3.50  -570.611705    2      1      
iter:  63  07:52:11  -5.54  -3.58  -570.610405    2      1      
iter:  64  07:55:59  -5.68  -3.52  -570.610504    3      1      
iter:  65  07:59:46  -6.28  -3.63  -570.610155    2      1      
iter:  66  08:03:33  -6.22  -3.77  -570.610715    2      1      
iter:  67  08:07:22  -5.89  -3.69  -570.609223    2      1      
iter:  68  08:11:18  -5.79  -3.76  -570.609683    2      1      
iter:  69  08:15:06  -5.56  -3.61  -570.612758    3      1      
iter:  70  08:18:53  -5.31  -3.49  -570.612135    3      1      
iter:  71  08:22:41  -5.62  -3.46  -570.609858    2      1      
iter:  72  08:26:30  -6.27  -3.73  -570.608964    2      1      
iter:  73  08:30:18  -6.43  -3.97  -570.609833    2      1      
iter:  74  08:34:06  -6.53  -3.76  -570.609555    2      1      
iter:  75  08:37:54  -6.32  -4.01  -570.609204    2      1      
iter:  76  08:41:41  -5.87  -3.81  -570.610912    2      1      
iter:  77  08:45:30  -5.45  -3.57  -570.612595    2      1      
iter:  78  08:49:17  -5.64  -3.42  -570.609699    2      1      
iter:  79  08:53:05  -5.99  -3.89  -570.609259    2      1      
iter:  80  08:56:52  -6.65  -3.99  -570.609174    2      1      
iter:  81  09:00:40  -7.27  -4.17  -570.609159    2      1      
iter:  82  09:04:29  -7.10  -4.22  -570.609154    2      1      
iter:  83  09:08:17  -6.45  -4.18  -570.609809    2      1      
iter:  84  09:12:05  -6.18  -3.77  -570.609639    2      1      
iter:  85  09:15:52  -6.13  -3.90  -570.609139    2      1      
iter:  86  09:19:39  -6.26  -3.91  -570.609298    2      1      
iter:  87  09:23:27  -6.54  -4.06  -570.609024    2      1      
iter:  88  09:27:15  -7.18  -4.18  -570.609250    2      1      
iter:  89  09:31:04  -7.63  -4.27  -570.609009    2      1      

Converged after 89 iterations.

Dipole moment: (-45.157567, -28.204587, 0.124990) |e|*Ang

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

Kinetic:       +344.546484
Potential:     -470.091555
External:        +0.000000
XC:            -472.301682
Entropy (-ST):   -2.994143
Local:          +28.734816
--------------------------
Free energy:   -572.106080
Extrapolated:  -570.609009

Fermi level: -5.90379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.94839    0.13549
  0   334     -5.90044    0.10925
  0   335     -5.88825    0.10250
  0   336     -5.88706    0.10184

  1   333     -5.96576    0.28896
  1   334     -5.93947    0.26145
  1   335     -5.91525    0.23495
  1   336     -5.90727    0.22609



Forces in eV/Ang:
  0 O     0.00000    0.01827    1.67367
  1 Mn    0.00000   -0.00375   -2.31091
  2 Mn    0.00000    0.00119    2.76298
  3 O    -0.92205   -0.00138   -1.01642
  4 O     0.92204   -0.00139   -1.01643
  5 O     0.00002   -0.02713    0.40038
  6 O    -0.00000   -0.04893   -0.68525
  7 Mn   -0.00000    0.15574    0.12119
  8 Mn   -0.00003    0.14042   -0.00162
  9 O    -0.01951   -0.02328    0.05017
 10 O     0.01952   -0.02328    0.05018
 11 O     0.00000    0.26411    0.27885
 12 O     0.00003    0.01906   -0.05734
 13 Mn    0.00008    0.04314    0.12769
 14 Mn    0.00000    0.03896    0.00500
 15 O    -0.04099   -0.00184   -0.01542
 16 O     0.04097   -0.00191   -0.01541
 17 O    -0.00006    0.02307   -0.25936
 18 O     0.00002   -0.02682   -0.12141
 19 Mn   -0.00070   -0.06985   -0.08063
 20 Mn   -0.00058    0.02447   -0.53175
 21 O    -0.02533    0.26393    0.11097
 22 O     0.02419    0.26262    0.10923
 23 O     0.00074   -0.01114    0.06785
 24 O    -0.00000   -0.00648    1.74406
 25 Mn    0.00000   -0.04902   -2.52313
 26 Mn    0.00000   -0.00265    2.78025
 27 O    -0.91849    0.00165   -1.01844
 28 O     0.91849    0.00165   -1.01843
 29 O    -0.00001    0.00292    0.36017
 30 O     0.00000    0.03190   -0.70252
 31 Mn    0.00000    0.01407    0.19140
 32 Mn    0.00002   -0.03692   -0.72612
 33 O     0.06360   -0.07710   -0.06966
 34 O    -0.06362   -0.07711   -0.06966
 35 O    -0.00002   -0.15797    0.13911
 36 O     0.00002    0.00571   -0.02036
 37 Mn   -0.00003   -0.38793    0.07540
 38 Mn    0.00020   -0.01185    0.08871
 39 O    -0.02298   -0.02099    0.05885
 40 O     0.02282   -0.02110    0.05893
 41 O    -0.00055   -0.06378    0.18077
 42 O    -0.00032    0.10134   -0.00876
 43 Mn    0.00110    0.24765   -0.09479
 44 Mn    0.00606   -0.52871   -0.21852
 45 O     1.07783   -0.42177   -0.43796
 46 O    -1.08036   -0.42325   -0.43926
 47 O     0.00069   -0.02692   -0.09868
 48 O    -0.00001   -0.01883    1.65738
 49 Mn    0.00001    0.07130   -2.49902
 50 Mn    0.00000    0.00022    2.73927
 51 O    -0.91567    0.00016   -1.01778
 52 O     0.91567    0.00017   -1.01778
 53 O    -0.00001   -0.00647    0.42231
 54 O     0.00001    0.01709   -0.61807
 55 Mn   -0.00003   -0.18295    0.15230
 56 Mn   -0.00000   -0.04211    0.06229
 57 O     0.05436    0.09580   -0.03059
 58 O    -0.05432    0.09583   -0.03059
 59 O    -0.00002   -0.04726    0.19018
 60 O    -0.00006   -0.05437   -0.07951
 61 Mn   -0.00001    0.31797    0.24419
 62 Mn    0.00008    0.07150    0.01528
 63 O     0.06198    0.00407    0.00779
 64 O    -0.06195    0.00414    0.00773
 65 O     0.00006    0.12995   -0.09893
 66 O     0.00004   -0.03317   -0.00540
 67 Mn   -0.00072   -0.15509   -0.07393
 68 Mn    0.00046   -0.20391    0.09802
 69 O    -0.15762    0.01185    0.54859
 70 O     0.15710    0.01128    0.55019
 71 O     0.00034    0.03825    0.03119
 72 N     0.03430    3.93531    0.80045
 73 N    -0.00758   -0.19605    0.30576
 74 O     0.02439    0.19522    0.34344
 75 O    -0.01684   -3.03645   -0.85747

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O    O               
               O                 
          OMn  ONN 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      3.140060    2.808088   22.834334    ( 0.0000,  0.0000,  0.0000)
  73 N      3.125321    1.232215   23.424140    ( 0.0000,  0.0000,  0.0000)
  74 O      3.108115    0.941619   24.542463    ( 0.0000,  0.0000,  0.0000)
  75 O      3.140719    4.192855   23.066618    ( 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  09:40:53  -2.11   +inf  -574.129857    4      1      
iter:   2  09:44:42  -0.41  -1.90  -834.421386    35     1      
iter:   3  09:48:31  -1.54  -1.05  -602.959561    2      1      
iter:   4  09:52:20  -1.46  -1.52  -580.181660    37     1      
iter:   5  09:56:10  -1.99  -1.67  -578.850857    3      1      
iter:   6  10:00:01  -2.26  -1.76  -572.254545    3      1      
iter:   7  10:03:51  -2.66  -2.11  -571.647250    3      1      
iter:   8  10:07:41  -2.52  -2.24  -571.650427    3      1      
iter:   9  10:11:31  -2.79  -2.20  -571.470667    3      1      
iter:  10  10:15:21  -3.28  -2.21  -570.954997    3      1      
iter:  11  10:19:10  -3.50  -2.49  -570.767994    3      1      
iter:  12  10:22:59  -3.40  -2.78  -570.932354    3      1      
iter:  13  10:26:47  -3.54  -2.56  -570.796177    3      1      
iter:  14  10:30:37  -3.92  -2.76  -570.744848    3      1      
iter:  15  10:34:26  -3.83  -2.97  -570.774645    3      1      
iter:  16  10:38:16  -3.67  -2.79  -570.855900    2      1      
iter:  17  10:42:04  -3.80  -2.60  -570.761314    2      1      
iter:  18  10:45:53  -4.05  -2.98  -570.756547    3      1      
iter:  19  10:49:42  -3.75  -2.88  -570.859234    3      1      
iter:  20  10:53:31  -3.89  -2.62  -570.726569    3      1      
iter:  21  10:57:22  -4.49  -3.19  -570.733061    2      1      
iter:  22  11:01:11  -4.76  -3.08  -570.724441    2      1      
iter:  23  11:05:00  -4.78  -3.17  -570.733248    2      1      
iter:  24  11:08:50  -5.04  -3.07  -570.723985    2      1      
iter:  25  11:12:40  -4.72  -3.30  -570.732297    2      1      
iter:  26  11:16:29  -4.20  -3.02  -570.755520    3      1      
iter:  27  11:20:19  -4.19  -2.93  -570.736861    3      1      
iter:  28  11:24:08  -4.54  -3.05  -570.735017    2      1      
iter:  29  11:27:57  -4.37  -3.07  -570.732130    2      1      
iter:  30  11:31:46  -4.72  -3.05  -570.720221    2      1      
iter:  31  11:35:36  -5.50  -3.32  -570.718506    2      1      
iter:  32  11:39:26  -5.41  -3.46  -570.718107    2      1      
iter:  33  11:43:17  -5.18  -3.50  -570.725353    2      1      
iter:  34  11:47:07  -5.03  -3.15  -570.719189    2      1      
iter:  35  11:50:56  -5.02  -3.35  -570.719085    2      1      
iter:  36  11:54:44  -4.49  -3.34  -570.742401    3      1      
iter:  37  11:58:31  -4.72  -2.97  -570.717876    3      1      
iter:  38  12:02:18  -5.20  -3.49  -570.718973    2      1      
iter:  39  12:06:05  -5.68  -3.43  -570.715483    2      1      
iter:  40  12:09:52  -6.01  -3.80  -570.715215    2      1      
iter:  41  12:13:40  -6.51  -3.78  -570.715510    2      1      
iter:  42  12:17:30  -5.80  -3.84  -570.716994    2      1      
iter:  43  12:21:17  -5.46  -3.50  -570.718412    3      1      
iter:  44  12:25:05  -5.42  -3.41  -570.714823    3      1      
iter:  45  12:28:52  -5.56  -3.60  -570.717653    2      1      
iter:  46  12:32:40  -5.67  -3.48  -570.716641    2      1      
iter:  47  12:36:29  -6.14  -3.74  -570.715112    2      1      
iter:  48  12:40:16  -6.45  -3.85  -570.715091    2      1      
iter:  49  12:44:05  -6.18  -3.88  -570.716051    2      1      
iter:  50  12:47:52  -5.80  -3.55  -570.716502    2      1      
iter:  51  12:51:40  -5.28  -3.72  -570.720536    3      1      
iter:  52  12:55:30  -5.40  -3.24  -570.714971    2      1      
iter:  53  12:59:17  -5.62  -3.83  -570.715875    2      1      
iter:  54  13:03:05  -6.16  -3.80  -570.714808    2      1      
iter:  55  13:06:53  -6.34  -3.97  -570.715248    2      1      
iter:  56  13:10:41  -6.45  -3.96  -570.715047    2      1      
iter:  57  13:14:30  -6.41  -3.97  -570.714633    2      1      
iter:  58  13:18:19  -6.50  -3.93  -570.715454    2      1      
iter:  59  13:22:07  -6.37  -3.84  -570.714663    2      1      
iter:  60  13:25:57  -6.48  -3.96  -570.715030    2      1      
iter:  61  13:29:46  -6.71  -4.08  -570.714787    2      1      
iter:  62  13:33:34  -6.51  -3.99  -570.714895    2      1      
iter:  63  13:37:22  -6.54  -4.08  -570.715118    2      1      
iter:  64  13:41:10  -6.77  -3.98  -570.714736    2      1      
iter:  65  13:44:59  -6.65  -4.10  -570.715217    2      1      
iter:  66  13:48:46  -6.77  -3.87  -570.714683    2      1      
iter:  67  13:52:35  -7.12  -4.20  -570.714966    2      1      
iter:  68  13:56:22  -6.84  -4.16  -570.714716    2      1      
iter:  69  14:00:09  -6.84  -4.03  -570.714641    2      1      
iter:  70  14:03:57  -6.99  -4.16  -570.714914    2      1      
