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

User:   hao@node248.cluster
Date:   Wed Nov 10 08:56:03 2021
Arch:   x86_64
Pid:    60310
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: -859534.621067

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): 2

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

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
4 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    0.00000000    0.00000000          2/9
   3:     0.33333333    0.33333333    0.00000000          4/9

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: 156.52 MiB
  Calculator: 1064.65 MiB
    Density: 76.14 MiB
      Arrays: 15.24 MiB
      Localized functions: 55.10 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.59 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.62 MiB
    Wavefunctions: 974.93 MiB
      Arrays psit_nG: 467.54 MiB
      Eigensolver: 498.14 MiB
      Projections: 1.68 MiB
      Projectors: 7.56 MiB

Total number of cores used: 16
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 4

Number of atoms: 75
Number of atomic orbitals: 516
Number of bands in calculation: 403
Bands to converge: occupied states only
Number of valence electrons: 664

... initialized

Initializing position-dependent things.

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

                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  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   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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.393123   23.324857    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.374441   24.444256    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.361424   23.789327    ( 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  08:59:34  +0.81   +inf  -625.509333    3      1      
iter:   2  09:02:06  +0.04  -1.07  -670.850644    36     1      
iter:   3  09:04:38  +0.45  -1.06  -1150.588876    3      1      
iter:   4  09:07:11  +0.39  -0.85  -1022.950719    35     1      
iter:   5  09:09:44  -0.65  -0.88  -808.800172    38     1      
iter:   6  09:12:18  -0.72  -1.05  -653.508093    4      1      
iter:   7  09:14:51  -0.35  -1.22  -643.872011    34     1      
iter:   8  09:17:23  -1.07  -1.20  -577.891665    3      1      
iter:   9  09:19:56  -0.25  -1.35  -639.212032    34     1      
iter:  10  09:22:30  -1.02  -1.22  -589.946069    35     1      
iter:  11  09:25:03  -0.79  -1.32  -620.544136    36     1      
iter:  12  09:27:37  -0.80  -1.28  -610.669228    35     1      
iter:  13  09:30:11  -0.98  -1.29  -581.950470    33     1      
iter:  14  09:32:44  -1.10  -1.44  -629.668962    3      1      
iter:  15  09:35:18  -1.56  -1.28  -585.102467    3      1      
iter:  16  09:37:51  -1.41  -1.44  -569.328355    37     1      
iter:  17  09:40:24  -1.33  -1.51  -574.224173    38     1      
iter:  18  09:42:58  -1.83  -1.48  -567.841038    34     1      
iter:  19  09:45:31  -1.76  -1.56  -586.894760    4      1      
iter:  20  09:48:05  -1.83  -1.41  -567.225512    3      1      
iter:  21  09:50:39  -1.96  -1.60  -569.657162    4      1      
iter:  22  09:53:12  -1.89  -1.60  -572.177177    3      1      
iter:  23  09:55:46  -1.93  -1.61  -570.266642    37     1      
iter:  24  09:58:20  -1.70  -1.69  -574.262557    36     1      
iter:  25  10:00:53  -1.75  -1.59  -567.572418    4      1      
iter:  26  10:03:27  -1.84  -1.78  -568.821324    4      1      
iter:  27  10:06:00  -2.30  -1.84  -565.558387    3      1      
iter:  28  10:08:34  -2.21  -1.94  -568.724068    4      1      
iter:  29  10:11:08  -2.09  -1.77  -579.112053    35     1      
iter:  30  10:13:42  -2.46  -1.58  -567.316381    4      1      
iter:  31  10:16:15  -2.33  -1.90  -566.003553    3      1      
iter:  32  10:18:48  -2.10  -1.94  -567.641586    3      1      
iter:  33  10:21:20  -2.40  -1.89  -565.031878    3      1      
iter:  34  10:23:53  -2.67  -2.08  -565.395424    4      1      
iter:  35  10:26:26  -2.78  -2.01  -566.672244    4      1      
iter:  36  10:29:00  -3.02  -1.91  -565.267858    4      1      
iter:  37  10:31:34  -3.48  -2.02  -565.516764    3      1      
iter:  38  10:34:07  -2.82  -2.00  -565.383657    3      1      
iter:  39  10:36:40  -2.43  -2.06  -566.497083    3      1      
iter:  40  10:39:13  -2.62  -1.96  -565.073977    3      1      
iter:  41  10:41:46  -2.70  -2.10  -566.499488    3      1      
iter:  42  10:44:19  -2.71  -1.97  -565.993399    4      1      
iter:  43  10:46:53  -2.91  -2.00  -564.666720    3      1      
iter:  44  10:49:27  -2.92  -2.24  -564.938600    3      1      
iter:  45  10:52:00  -3.15  -2.18  -564.780281    4      1      
iter:  46  10:54:33  -3.34  -2.21  -565.011665    3      1      
iter:  47  10:57:06  -3.40  -2.15  -564.668399    3      1      
iter:  48  10:59:39  -3.20  -2.33  -564.889234    3      1      
iter:  49  11:02:13  -2.67  -2.29  -568.029486    3      1      
iter:  50  11:04:46  -2.90  -1.88  -564.630478    3      1      
iter:  51  11:07:19  -2.99  -2.39  -565.210161    3      1      
iter:  52  11:09:51  -3.61  -2.13  -565.053430    3      1      
iter:  53  11:12:24  -3.59  -2.17  -564.557204    3      1      
iter:  54  11:14:57  -4.07  -2.47  -564.525320    3      1      
iter:  55  11:17:31  -3.66  -2.52  -564.643559    3      1      
iter:  56  11:20:04  -3.75  -2.44  -564.521444    3      1      
iter:  57  11:22:37  -3.52  -2.55  -564.894466    4      1      
iter:  58  11:25:11  -3.83  -2.29  -564.627935    3      1      
iter:  59  11:27:44  -3.24  -2.53  -564.705902    3      1      
iter:  60  11:30:18  -3.23  -2.46  -565.056843    2      1      
iter:  61  11:32:51  -3.40  -2.23  -564.837739    3      1      
iter:  62  11:35:25  -3.61  -2.34  -564.548671    3      1      
iter:  63  11:37:59  -4.19  -2.62  -564.539662    3      1      
iter:  64  11:40:32  -4.66  -2.63  -564.539222    3      1      
iter:  65  11:43:06  -4.56  -2.66  -564.525335    2      1      
iter:  66  11:45:39  -4.31  -2.75  -564.529973    3      1      
iter:  67  11:48:12  -4.12  -2.86  -564.555866    3      1      
iter:  68  11:50:46  -3.81  -2.72  -565.027994    3      1      
iter:  69  11:53:19  -3.91  -2.25  -564.653447    3      1      
iter:  70  11:55:53  -4.06  -2.57  -564.688040    3      1      
iter:  71  11:58:27  -4.00  -2.52  -564.526520    2      1      
iter:  72  12:01:00  -4.27  -2.90  -564.532263    3      1      
iter:  73  12:03:34  -4.72  -2.89  -564.521222    2      1      
iter:  74  12:06:08  -4.30  -3.00  -564.543311    2      1      
iter:  75  12:08:42  -4.48  -2.95  -564.533991    3      1      
iter:  76  12:11:16  -4.17  -2.96  -564.654191    3      1      
iter:  77  12:13:50  -4.42  -2.55  -564.531032    3      1      
iter:  78  12:16:24  -4.54  -2.92  -564.531955    3      1      
iter:  79  12:18:58  -4.68  -3.02  -564.523277    2      1      
iter:  80  12:21:31  -4.93  -3.10  -564.530795    3      1      
iter:  81  12:24:05  -5.27  -3.03  -564.526462    3      1      
iter:  82  12:26:38  -5.12  -3.14  -564.522754    3      1      
iter:  83  12:29:13  -4.39  -3.20  -564.588317    2      1      
iter:  84  12:31:46  -4.72  -2.69  -564.537798    3      1      
iter:  85  12:34:20  -4.71  -2.98  -564.524346    3      1      
iter:  86  12:36:55  -4.85  -3.23  -564.527656    3      1      
iter:  87  12:39:30  -5.14  -3.17  -564.524795    2      1      
iter:  88  12:42:04  -5.14  -3.24  -564.524931    3      1      
iter:  89  12:44:38  -5.14  -3.24  -564.532296    2      1      
iter:  90  12:47:12  -5.53  -3.08  -564.528477    2      1      
iter:  91  12:49:45  -5.18  -3.19  -564.522303    3      1      
iter:  92  12:52:17  -5.37  -3.38  -564.525441    2      1      
iter:  93  12:54:49  -5.71  -3.40  -564.522153    2      1      
iter:  94  12:57:23  -5.35  -3.59  -564.526143    2      1      
iter:  95  12:59:58  -5.77  -3.31  -564.522883    2      1      
iter:  96  13:02:31  -6.30  -3.59  -564.522519    2      1      
iter:  97  13:05:03  -5.82  -3.77  -564.524776    2      1      
iter:  98  13:07:35  -5.83  -3.51  -564.522276    2      1      
iter:  99  13:10:07  -6.29  -3.76  -564.521897    2      1      
iter: 100  13:12:41  -6.51  -3.96  -564.522624    2      1      
iter: 101  13:15:13  -6.56  -3.95  -564.521895    2      1      
iter: 102  13:17:46  -6.23  -3.97  -564.522481    2      1      
iter: 103  13:20:18  -6.73  -3.65  -564.521906    2      1      
iter: 104  13:22:51  -7.23  -3.87  -564.522028    2      1      
iter: 105  13:25:19  -6.78  -3.98  -564.522063    2      1      
iter: 106  13:27:48  -6.50  -4.01  -564.522922    2      1      
iter: 107  13:30:16  -6.78  -3.80  -564.521938    2      1      
iter: 108  13:32:43  -7.12  -4.03  -564.521963    2      1      
iter: 109  13:35:11  -7.17  -4.09  -564.522041    2      1      
iter: 110  13:37:40  -7.66  -4.03  -564.521920    2      1      

Converged after 110 iterations.

Dipole moment: (-45.171352, -29.172566, -0.439056) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +340.960809
Potential:     -466.274533
External:        +0.000000
XC:            -465.955999
Entropy (-ST):   -3.122880
Local:          +28.309244
--------------------------
Free energy:   -566.083360
Extrapolated:  -564.521920

Fermi level: -6.47614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52142    0.13585
  0   331     -6.48634    0.11677
  0   332     -6.44474    0.09381
  0   333     -6.44236    0.09253

  1   330     -6.54810    0.29890
  1   331     -6.50864    0.25802
  1   332     -6.49142    0.23918
  1   333     -6.47428    0.22016



Forces in eV/Ang:
  0 O    -0.00000    0.00500    1.73381
  1 Mn    0.00000   -0.04773   -2.41597
  2 Mn   -0.00000    0.00195    2.75999
  3 O    -0.92562   -0.00184   -1.01393
  4 O     0.92562   -0.00184   -1.01393
  5 O     0.00000   -0.02683    0.29022
  6 O     0.00000   -0.03723   -0.69816
  7 Mn   -0.00000    0.13527    0.13236
  8 Mn   -0.00000    0.09393   -0.56287
  9 O     0.04518   -0.07113   -0.03909
 10 O    -0.04518   -0.07113   -0.03909
 11 O    -0.00000    0.22563    0.27154
 12 O    -0.00000    0.02148    0.13746
 13 Mn    0.00000   -0.12269   -0.04217
 14 Mn   -0.00000    0.05888   -0.00267
 15 O    -0.03621   -0.01692    0.06048
 16 O     0.03621   -0.01692    0.06048
 17 O     0.00000   -0.01126   -0.17847
 18 O    -0.00000    0.06660    0.05821
 19 Mn    0.00000    0.00723    0.18904
 20 Mn   -0.00000    0.18176    0.26535
 21 O    -0.04446    0.03173   -0.06289
 22 O     0.04446    0.03173   -0.06289
 23 O     0.00000   -0.13990   -0.14724
 24 O     0.00000   -0.01213    1.69675
 25 Mn   -0.00000    0.03099   -2.54249
 26 Mn    0.00000    0.00003    2.76299
 27 O    -0.92343   -0.00066   -1.01764
 28 O     0.92343   -0.00066   -1.01764
 29 O    -0.00000    0.02240    0.45050
 30 O    -0.00000    0.04575   -0.69148
 31 Mn    0.00000   -0.00490    0.17694
 32 Mn    0.00000   -0.09227   -0.22098
 33 O     0.08321    0.03520   -0.08758
 34 O    -0.08321    0.03520   -0.08758
 35 O     0.00000   -0.23737    0.23642
 36 O     0.00000   -0.08499   -0.13503
 37 Mn    0.00000   -0.00732    0.11133
 38 Mn    0.00000   -0.00645   -0.00031
 39 O     0.00007    0.01667   -0.03790
 40 O    -0.00007    0.01667   -0.03790
 41 O     0.00000   -0.03965    0.01553
 42 O    -0.00000    0.00664   -0.06420
 43 Mn    0.00000   -0.09612   -0.04424
 44 Mn    0.00000   -0.99628   -0.73846
 45 O    -0.15792    0.17479    0.52445
 46 O     0.15792    0.17479    0.52445
 47 O     0.00000   -0.03862    0.00150
 48 O    -0.00000    0.00384    1.66072
 49 Mn   -0.00000    0.00796   -2.43691
 50 Mn    0.00000   -0.00090    2.72516
 51 O    -0.91986    0.00213   -1.01368
 52 O     0.91986    0.00213   -1.01368
 53 O    -0.00000    0.00894    0.42036
 54 O     0.00000   -0.00546   -0.61146
 55 Mn    0.00000   -0.13802    0.18852
 56 Mn   -0.00000    0.05274    0.07099
 57 O     0.02353    0.04447    0.01250
 58 O    -0.02353    0.04447    0.01250
 59 O    -0.00000    0.03222    0.19063
 60 O     0.00000   -0.00255   -0.03483
 61 Mn   -0.00000    0.15262    0.31506
 62 Mn    0.00000   -0.12947   -0.02856
 63 O    -0.01445    0.01041   -0.07013
 64 O     0.01445    0.01041   -0.07013
 65 O    -0.00000    0.03155   -0.04078
 66 O     0.00000   -0.07928    0.04944
 67 Mn   -0.00000    0.12581   -0.12553
 68 Mn    0.00000   -0.02686    0.17329
 69 O    -0.23176   -0.16376    0.81614
 70 O     0.23176   -0.16376    0.81614
 71 O    -0.00000    0.10373   -0.04461
 72 N     0.00000   -0.24455    0.32976
 73 N     0.00000   -0.76617   -0.12460
 74 O    -0.00000    1.80907   -1.69801

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  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   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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.392800   23.326258    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.372301   24.444830    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.361480   23.789372    ( 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  16:12:11  -3.29   +inf  -567.045094    3      1      
iter:   2  16:14:44  -0.49  -1.95  -807.321408    35     1      
iter:   3  16:17:17  -1.67  -1.08  -599.216799    3      1      
iter:   4  16:19:49  -1.95  -1.47  -572.195019    4      1      
iter:   5  16:22:22  -2.08  -1.76  -566.051796    4      1      
iter:   6  16:24:54  -2.61  -2.05  -565.864251    4      1      
iter:   7  16:27:27  -1.76  -2.09  -588.760142    3      1      
iter:   8  16:30:00  -2.16  -1.49  -565.497903    2      1      
iter:   9  16:32:33  -2.75  -2.21  -565.329944    3      1      
iter:  10  16:35:06  -3.48  -2.18  -565.172861    3      1      
iter:  11  16:37:39  -3.50  -2.21  -565.534086    3      1      
iter:  12  16:40:12  -2.93  -2.14  -566.192660    2      1      
iter:  13  16:42:45  -3.11  -2.03  -565.256854    3      1      
iter:  14  16:45:19  -3.42  -2.19  -564.577052    3      1      
iter:  15  16:47:52  -3.50  -2.93  -564.706631    2      1      
iter:  16  16:50:26  -3.80  -2.57  -564.604728    3      1      
iter:  17  16:53:00  -3.81  -2.73  -564.577659    3      1      
iter:  18  16:55:33  -4.10  -2.92  -564.641554    2      1      
iter:  19  16:58:07  -4.50  -2.61  -564.605091    2      1      
iter:  20  17:00:40  -4.00  -2.72  -564.614671    3      1      
iter:  21  17:03:14  -3.58  -2.79  -564.786611    3      1      
iter:  22  17:05:47  -3.60  -2.48  -564.662810    3      1      
iter:  23  17:08:21  -3.84  -2.59  -564.635222    3      1      
iter:  24  17:10:54  -4.13  -2.61  -564.687813    3      1      
iter:  25  17:13:28  -3.73  -2.53  -564.892632    3      1      
iter:  26  17:16:01  -2.91  -2.41  -567.271760    2      1      
iter:  27  17:18:33  -3.04  -1.96  -564.649567    3      1      
iter:  28  17:21:06  -3.32  -2.61  -564.572916    3      1      
iter:  29  17:23:39  -3.97  -2.83  -564.539483    3      1      
iter:  30  17:26:12  -4.24  -3.15  -564.569370    2      1      
iter:  31  17:28:45  -4.18  -2.90  -564.564089    3      1      
iter:  32  17:31:19  -4.46  -2.89  -564.538274    3      1      
iter:  33  17:33:53  -5.06  -3.13  -564.543391    2      1      
iter:  34  17:36:25  -4.50  -3.11  -564.555183    3      1      
iter:  35  17:38:58  -4.28  -2.92  -564.543620    2      1      
iter:  36  17:41:31  -3.87  -3.17  -564.699595    2      1      
iter:  37  17:44:04  -4.12  -2.52  -564.528428    3      1      
iter:  38  17:46:37  -4.86  -3.39  -564.528625    2      1      
iter:  39  17:49:09  -5.24  -3.32  -564.528734    2      1      
iter:  40  17:51:41  -5.25  -3.36  -564.534568    3      1      
iter:  41  17:54:14  -4.79  -3.13  -564.534637    2      1      
iter:  42  17:56:48  -4.32  -3.19  -564.579768    2      1      
iter:  43  17:59:21  -4.52  -2.78  -564.532916    2      1      
iter:  44  18:01:53  -5.14  -3.36  -564.525887    3      1      
iter:  45  18:04:25  -5.31  -3.78  -564.527084    2      1      
iter:  46  18:06:57  -5.49  -3.61  -564.530100    3      1      
iter:  47  18:09:30  -5.25  -3.25  -564.532815    3      1      
iter:  48  18:12:03  -5.27  -3.11  -564.527972    2      1      
iter:  49  18:14:36  -4.96  -3.38  -564.539888    3      1      
iter:  50  18:17:09  -4.54  -3.06  -564.538155    2      1      
iter:  51  18:19:42  -4.34  -3.15  -564.577237    3      1      
iter:  52  18:22:16  -4.78  -2.85  -564.531011    3      1      
iter:  53  18:24:49  -5.09  -3.40  -564.527619    3      1      
iter:  54  18:27:19  -4.76  -3.51  -564.533068    3      1      
iter:  55  18:29:47  -4.72  -3.23  -564.550998    3      1      
iter:  56  18:32:15  -4.87  -2.88  -564.539178    2      1      
iter:  57  18:34:43  -4.95  -3.02  -564.533855    2      1      
iter:  58  18:37:11  -4.23  -3.20  -564.575260    3      1      
iter:  59  18:39:39  -4.23  -2.83  -564.582055    3      1      
iter:  60  18:42:06  -4.23  -2.84  -564.590667    3      1      
iter:  61  18:44:34  -4.67  -2.78  -564.528182    3      1      
iter:  62  18:47:02  -4.40  -3.59  -564.539974    3      1      
iter:  63  18:49:30  -4.41  -3.10  -564.556046    2      1      
iter:  64  18:51:58  -4.81  -2.86  -564.540601    3      1      
iter:  65  18:54:27  -4.89  -3.02  -564.536516    3      1      
iter:  66  18:56:55  -4.59  -3.16  -564.548108    3      1      
iter:  67  18:59:19  -4.17  -3.02  -564.585634    2      1      
iter:  68  19:01:42  -4.68  -2.80  -564.536693    3      1      
iter:  69  19:04:06  -4.99  -3.23  -564.526815    2      1      
iter:  70  19:06:30  -4.73  -3.66  -564.538570    3      1      
iter:  71  19:08:54  -4.62  -3.05  -564.551888    3      1      
iter:  72  19:11:17  -4.85  -2.88  -564.531916    3      1      
iter:  73  19:13:41  -5.09  -3.24  -564.536390    3      1      
iter:  74  19:16:05  -4.72  -3.07  -564.538008    2      1      
iter:  75  19:18:29  -4.37  -3.20  -564.573292    2      1      
iter:  76  19:20:52  -4.71  -2.85  -564.532598    2      1      
iter:  77  19:23:16  -5.18  -3.26  -564.527766    3      1      
iter:  78  19:25:40  -4.58  -3.67  -564.548529    3      1      
iter:  79  19:28:04  -4.46  -3.00  -564.567412    3      1      
iter:  80  19:30:28  -4.95  -2.77  -564.535289    2      1      
iter:  81  19:32:51  -5.29  -3.09  -564.528413    2      1      
iter:  82  19:35:15  -4.92  -3.28  -564.526913    3      1      
iter:  83  19:37:39  -4.87  -3.42  -564.537063    2      1      
iter:  84  19:40:02  -5.08  -3.20  -564.537685    3      1      
iter:  85  19:42:26  -5.46  -3.17  -564.524552    3      1      
iter:  86  19:44:50  -5.54  -4.19  -564.525076    2      1      
iter:  87  19:47:14  -5.71  -3.69  -564.525163    2      1      
iter:  88  19:49:37  -6.02  -3.49  -564.524154    2      1      
iter:  89  19:52:01  -5.94  -3.76  -564.525137    2      1      
iter:  90  19:54:25  -5.64  -3.65  -564.528919    3      1      
iter:  91  19:56:48  -5.24  -3.41  -564.531322    3      1      
iter:  92  19:59:12  -5.72  -3.29  -564.526305    2      1      
iter:  93  20:01:36  -6.01  -3.69  -564.524590    2      1      
iter:  94  20:03:59  -5.86  -4.16  -564.524101    2      1      
iter:  95  20:06:23  -5.63  -3.80  -564.526918    2      1      
iter:  96  20:08:46  -5.87  -3.33  -564.525334    2      1      
iter:  97  20:11:10  -6.09  -3.64  -564.525046    2      1      
iter:  98  20:13:34  -5.76  -3.49  -564.525791    2      1      
iter:  99  20:15:57  -5.32  -3.82  -564.530242    2      1      
iter: 100  20:18:21  -5.54  -3.37  -564.527037    2      1      
iter: 101  20:20:45  -6.03  -3.48  -564.524593    2      1      
iter: 102  20:23:09  -5.63  -4.21  -564.527104    3      1      
iter: 103  20:25:33  -5.62  -3.52  -564.524952    2      1      
iter: 104  20:27:56  -6.14  -3.44  -564.524642    2      1      
iter: 105  20:30:20  -6.51  -3.63  -564.524220    2      1      
iter: 106  20:32:52  -6.28  -3.73  -564.524075    2      1      
iter: 107  20:35:15  -5.87  -4.10  -564.526217    2      1      
iter: 108  20:37:39  -6.10  -3.63  -564.526420    2      1      
iter: 109  20:40:03  -6.32  -3.64  -564.524185    2      1      
iter: 110  20:42:27  -6.62  -4.40  -564.524198    2      1      
iter: 111  20:44:50  -6.93  -4.11  -564.524093    2      1      
iter: 112  20:47:14  -6.98  -4.07  -564.523978    2      1      
iter: 113  20:49:38  -6.89  -4.14  -564.524128    2      1      
iter: 114  20:52:02  -6.56  -3.95  -564.525027    2      1      
iter: 115  20:54:25  -5.65  -3.92  -564.529281    3      1      
iter: 116  20:56:49  -5.95  -3.35  -564.524605    3      1      
iter: 117  20:59:13  -6.37  -4.16  -564.524269    2      1      
iter: 118  21:01:37  -6.58  -4.40  -564.524084    2      1      
iter: 119  21:04:00  -6.35  -4.32  -564.524196    2      1      
iter: 120  21:06:24  -6.67  -3.69  -564.524273    2      1      
iter: 121  21:08:48  -7.02  -3.98  -564.523994    2      1      
iter: 122  21:11:11  -6.62  -3.95  -564.524560    2      1      
iter: 123  21:13:35  -6.69  -4.21  -564.524407    2      1      
iter: 124  21:15:59  -7.02  -4.27  -564.524369    2      1      
iter: 125  21:18:23  -7.11  -4.24  -564.524060    2      1      
iter: 126  21:20:46  -7.75  -4.29  -564.524003    2      1      

Converged after 126 iterations.

Dipole moment: (-45.172320, -29.173541, -0.440415) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +340.872957
Potential:     -466.050621
External:        +0.000000
XC:            -466.052185
Entropy (-ST):   -3.123045
Local:          +28.267369
--------------------------
Free energy:   -566.085525
Extrapolated:  -564.524003

Fermi level: -6.47797

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52339    0.13592
  0   331     -6.48807    0.11672
  0   332     -6.44662    0.09384
  0   333     -6.44398    0.09241

  1   330     -6.54985    0.29882
  1   331     -6.51059    0.25815
  1   332     -6.49335    0.23928
  1   333     -6.47620    0.22026



Forces in eV/Ang:
  0 O    -0.00000    0.00420    1.74254
  1 Mn    0.00000   -0.04907   -2.41411
  2 Mn   -0.00000    0.00157    2.76086
  3 O    -0.92514   -0.00263   -1.01052
  4 O     0.92514   -0.00263   -1.01052
  5 O     0.00000   -0.02764    0.28556
  6 O     0.00000   -0.03731   -0.69829
  7 Mn   -0.00000    0.13467    0.13194
  8 Mn   -0.00000    0.09355   -0.56230
  9 O     0.04389   -0.07165   -0.03886
 10 O    -0.04389   -0.07165   -0.03886
 11 O    -0.00000    0.22567    0.27096
 12 O    -0.00000    0.02101    0.13749
 13 Mn    0.00000   -0.12167   -0.04238
 14 Mn   -0.00000    0.05916   -0.00216
 15 O    -0.03652   -0.01714    0.06044
 16 O     0.03652   -0.01714    0.06044
 17 O     0.00000   -0.01085   -0.17910
 18 O    -0.00000    0.06740    0.05996
 19 Mn    0.00000    0.00678    0.18923
 20 Mn   -0.00000    0.18106    0.25977
 21 O    -0.04521    0.03216   -0.06500
 22 O     0.04521    0.03216   -0.06500
 23 O     0.00000   -0.13976   -0.14679
 24 O     0.00000   -0.01065    1.70574
 25 Mn   -0.00000    0.03158   -2.53959
 26 Mn   -0.00000    0.00091    2.76409
 27 O    -0.92321   -0.00026   -1.01434
 28 O     0.92321   -0.00026   -1.01434
 29 O    -0.00000    0.02359    0.44575
 30 O    -0.00000    0.04598   -0.69189
 31 Mn    0.00000   -0.00458    0.17621
 32 Mn    0.00000   -0.09144   -0.22077
 33 O     0.08163    0.03551   -0.08758
 34 O    -0.08163    0.03551   -0.08758
 35 O     0.00000   -0.23714    0.23642
 36 O     0.00000   -0.08365   -0.13335
 37 Mn    0.00000   -0.00666    0.11168
 38 Mn    0.00000   -0.00742    0.00000
 39 O    -0.00081    0.01685   -0.03819
 40 O     0.00081    0.01685   -0.03819
 41 O     0.00000   -0.03852    0.01792
 42 O    -0.00000    0.00614   -0.06237
 43 Mn    0.00000   -0.09670   -0.04376
 44 Mn    0.00000   -0.99821   -0.73369
 45 O    -0.15776    0.17678    0.52363
 46 O     0.15776    0.17678    0.52363
 47 O     0.00000   -0.03859    0.00569
 48 O    -0.00000    0.00322    1.66985
 49 Mn   -0.00000    0.00875   -2.43599
 50 Mn    0.00000   -0.00140    2.72653
 51 O    -0.91939    0.00251   -1.01026
 52 O     0.91939    0.00251   -1.01026
 53 O    -0.00000    0.00856    0.41590
 54 O     0.00000   -0.00555   -0.61225
 55 Mn    0.00000   -0.13777    0.18823
 56 Mn   -0.00000    0.05220    0.07122
 57 O     0.02225    0.04465    0.01262
 58 O    -0.02225    0.04465    0.01262
 59 O    -0.00000    0.03197    0.19027
 60 O     0.00000   -0.00280   -0.03410
 61 Mn   -0.00000    0.15074    0.31463
 62 Mn    0.00000   -0.12918   -0.02887
 63 O    -0.01464    0.01007   -0.07063
 64 O     0.01464    0.01007   -0.07063
 65 O    -0.00000    0.02893   -0.04129
 66 O     0.00000   -0.07883    0.05025
 67 Mn   -0.00000    0.12682   -0.12485
 68 Mn    0.00000   -0.02627    0.16872
 69 O    -0.23039   -0.16486    0.81433
 70 O     0.23039   -0.16486    0.81433
 71 O    -0.00000    0.10371   -0.04982
 72 N     0.00000   -0.23669    0.23954
 73 N     0.00000   -0.76730   -0.03078
 74 O    -0.00000    1.81621   -1.69766

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  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   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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.392093   23.328940    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.366660   24.447421    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.361676   23.789428    ( 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  21:41:02  -3.07   +inf  -568.461481    3      1      
iter:   2  21:43:34  -0.21  -1.84  -911.339500    34     1      
iter:   3  21:46:06  -1.54  -1.01  -626.636576    32     1      
iter:   4  21:48:39  -1.80  -1.36  -582.414759    3      1      
iter:   5  21:51:11  -1.97  -1.57  -571.030604    3      1      
iter:   6  21:53:43  -1.82  -1.76  -565.875141    3      1      
iter:   7  21:56:16  -2.08  -2.14  -566.264763    4      1      
iter:   8  21:58:49  -2.49  -2.01  -564.763670    4      1      
iter:   9  22:01:22  -2.89  -2.49  -564.727550    3      1      
iter:  10  22:03:55  -3.15  -2.47  -564.698578    2      1      
iter:  11  22:06:28  -2.76  -2.53  -571.439331    3      1      
iter:  12  22:09:01  -2.91  -1.75  -564.941988    4      1      
iter:  13  22:11:33  -3.11  -2.34  -564.547090    3      1      
iter:  14  22:14:06  -3.84  -3.19  -564.543382    3      1      
iter:  15  22:16:40  -4.05  -3.25  -564.544389    2      1      
iter:  16  22:19:13  -4.41  -3.13  -564.546497    2      1      
iter:  17  22:21:47  -4.53  -3.10  -564.552478    3      1      
iter:  18  22:24:20  -4.29  -2.93  -564.553731    2      1      
iter:  19  22:26:54  -3.98  -3.11  -564.609629    3      1      
iter:  20  22:29:27  -3.93  -2.77  -564.712726    3      1      
iter:  21  22:32:01  -4.26  -2.51  -564.537488    3      1      
iter:  22  22:34:34  -4.26  -3.19  -564.548311    3      1      
iter:  23  22:37:08  -4.59  -3.06  -564.538860    3      1      
iter:  24  22:39:41  -5.31  -3.22  -564.533372    2      1      
iter:  25  22:42:15  -5.50  -3.45  -564.531926    2      1      
iter:  26  22:44:48  -5.08  -3.53  -564.541766    2      1      
iter:  27  22:47:21  -5.10  -3.20  -564.534099    3      1      
iter:  28  22:49:54  -5.38  -3.28  -564.533565    2      1      
iter:  29  22:52:27  -5.21  -3.31  -564.532542    2      1      
iter:  30  22:55:00  -5.35  -3.51  -564.530497    2      1      
iter:  31  22:57:32  -5.83  -3.62  -564.530996    2      1      
iter:  32  23:00:05  -5.78  -3.77  -564.530285    3      1      
iter:  33  23:02:33  -5.45  -3.65  -564.532123    2      1      
iter:  34  23:05:01  -5.61  -3.45  -564.530928    2      1      
iter:  35  23:07:29  -6.05  -3.73  -564.529373    2      1      
iter:  36  23:09:57  -6.20  -3.94  -564.529839    2      1      
iter:  37  23:12:25  -6.39  -4.00  -564.529642    2      1      
iter:  38  23:14:53  -7.01  -3.87  -564.529482    2      1      
iter:  39  23:17:21  -6.47  -3.92  -564.530392    2      1      
iter:  40  23:19:49  -5.80  -3.88  -564.530896    3      1      
iter:  41  23:22:17  -5.91  -3.54  -564.529704    3      1      
iter:  42  23:24:45  -6.49  -3.94  -564.529315    2      1      
iter:  43  23:27:13  -6.63  -3.97  -564.529289    2      1      
iter:  44  23:29:41  -6.98  -3.97  -564.529451    2      1      
iter:  45  23:32:10  -5.98  -4.03  -564.532358    2      1      
iter:  46  23:34:37  -6.04  -3.50  -564.529293    2      1      
iter:  47  23:37:05  -6.49  -3.93  -564.529204    2      1      
iter:  48  23:39:33  -6.68  -3.93  -564.529446    2      1      
iter:  49  23:42:01  -6.68  -3.94  -564.529201    2      1      
iter:  50  23:44:30  -6.49  -4.03  -564.529136    2      1      
iter:  51  23:46:57  -5.63  -3.92  -564.537191    2      1      
iter:  52  23:49:25  -5.76  -3.22  -564.529140    2      1      
iter:  53  23:51:54  -6.14  -4.32  -564.529101    2      1      
iter:  54  23:54:22  -6.85  -4.10  -564.528932    2      1      
iter:  55  23:56:50  -7.47  -4.22  -564.529003    2      1      

Converged after 55 iterations.

Dipole moment: (-45.172431, -29.175867, -0.443573) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +340.772960
Potential:     -465.977053
External:        +0.000000
XC:            -466.029644
Entropy (-ST):   -3.123834
Local:          +28.266651
--------------------------
Free energy:   -566.090920
Extrapolated:  -564.529003

Fermi level: -6.48136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.52715    0.13612
  0   331     -6.49155    0.11677
  0   332     -6.45018    0.09393
  0   333     -6.44791    0.09270

  1   330     -6.55354    0.29911
  1   331     -6.51346    0.25758
  1   332     -6.49700    0.23956
  1   333     -6.47966    0.22033



Forces in eV/Ang:
  0 O    -0.00000    0.00333    1.74383
  1 Mn    0.00000   -0.04998   -2.41649
  2 Mn   -0.00000    0.00038    2.76085
  3 O    -0.92498   -0.00313   -1.01039
  4 O     0.92498   -0.00313   -1.01039
  5 O     0.00000   -0.02802    0.28533
  6 O     0.00000   -0.03724   -0.69815
  7 Mn   -0.00000    0.13458    0.13182
  8 Mn   -0.00000    0.09346   -0.56267
  9 O     0.04338   -0.07174   -0.03927
 10 O    -0.04338   -0.07174   -0.03927
 11 O    -0.00000    0.22593    0.26974
 12 O    -0.00000    0.02094    0.13537
 13 Mn    0.00000   -0.12227   -0.04266
 14 Mn   -0.00000    0.05965   -0.00413
 15 O    -0.03625   -0.01612    0.06001
 16 O     0.03625   -0.01612    0.06001
 17 O     0.00000   -0.01068   -0.18021
 18 O    -0.00000    0.06709    0.06058
 19 Mn    0.00000    0.00673    0.18693
 20 Mn   -0.00000    0.18286    0.26061
 21 O    -0.04522    0.03334   -0.06587
 22 O     0.04522    0.03334   -0.06587
 23 O     0.00000   -0.13998   -0.14970
 24 O     0.00000   -0.01002    1.70688
 25 Mn   -0.00000    0.03142   -2.53997
 26 Mn   -0.00000    0.00207    2.76411
 27 O    -0.92299   -0.00040   -1.01415
 28 O     0.92299   -0.00040   -1.01415
 29 O    -0.00000    0.02381    0.44554
 30 O    -0.00000    0.04590   -0.69156
 31 Mn    0.00000   -0.00454    0.17624
 32 Mn    0.00000   -0.09124   -0.22127
 33 O     0.08119    0.03560   -0.08779
 34 O    -0.08119    0.03560   -0.08779
 35 O     0.00000   -0.23740    0.23523
 36 O     0.00000   -0.08372   -0.13507
 37 Mn    0.00000   -0.00684    0.11008
 38 Mn    0.00000   -0.00741   -0.00158
 39 O    -0.00012    0.01690   -0.03855
 40 O     0.00012    0.01690   -0.03855
 41 O     0.00000   -0.03900    0.01539
 42 O    -0.00000    0.00625   -0.06222
 43 Mn    0.00000   -0.09657   -0.04496
 44 Mn    0.00000   -1.00098   -0.72759
 45 O    -0.15774    0.17551    0.52452
 46 O     0.15774    0.17551    0.52452
 47 O     0.00000   -0.03903    0.00298
 48 O    -0.00000    0.00346    1.67047
 49 Mn   -0.00000    0.00979   -2.43814
 50 Mn    0.00000   -0.00136    2.72707
 51 O    -0.91921    0.00317   -1.01012
 52 O     0.91921    0.00317   -1.01012
 53 O    -0.00000    0.00869    0.41591
 54 O     0.00000   -0.00553   -0.61265
 55 Mn    0.00000   -0.13767    0.18811
 56 Mn   -0.00000    0.05203    0.07081
 57 O     0.02177    0.04466    0.01227
 58 O    -0.02177    0.04466    0.01227
 59 O    -0.00000    0.03198    0.18889
 60 O     0.00000   -0.00298   -0.03543
 61 Mn   -0.00000    0.15213    0.31282
 62 Mn    0.00000   -0.13017   -0.03029
 63 O    -0.01456    0.00923   -0.07114
 64 O     0.01456    0.00923   -0.07114
 65 O    -0.00000    0.02876   -0.04222
 66 O     0.00000   -0.07864    0.05053
 67 Mn   -0.00000    0.12701   -0.12733
 68 Mn    0.00000   -0.02750    0.16965
 69 O    -0.22978   -0.16393    0.81528
 70 O     0.22978   -0.16393    0.81528
 71 O    -0.00000    0.10402   -0.05258
 72 N     0.00000   -0.23643    0.26975
 73 N     0.00000   -0.78849   -0.04401
 74 O    -0.00000    1.83454   -1.70682

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  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   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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.391081   23.333902    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.356338   24.452302    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.361893   23.789438    ( 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  01:15:01  -3.23   +inf  -565.405509    3      1      
iter:   2  01:17:33  -1.30  -2.20  -656.579133    4      1      
iter:   3  01:20:05  -2.08  -1.31  -573.689601    3      1      
iter:   4  01:22:38  -2.21  -1.76  -564.659050    37     1      
iter:   5  01:25:11  -2.92  -2.60  -565.728657    3      1      
iter:   6  01:27:43  -3.05  -2.07  -564.601637    3      1      
iter:   7  01:30:16  -2.88  -2.80  -564.966012    3      1      
iter:   8  01:32:48  -3.41  -2.40  -564.572791    3      1      
iter:   9  01:35:22  -3.93  -2.94  -564.561941    2      1      
iter:  10  01:37:55  -4.11  -2.95  -564.552563    2      1      
iter:  11  01:40:28  -4.21  -3.22  -564.556242    2      1      
iter:  12  01:43:01  -4.19  -3.06  -564.633609    3      1      
iter:  13  01:45:33  -4.44  -2.61  -564.540117    3      1      
iter:  14  01:48:06  -4.91  -3.62  -564.540878    3      1      
iter:  15  01:50:39  -4.96  -3.41  -564.540274    2      1      
iter:  16  01:53:12  -5.28  -3.78  -564.538936    2      1      
iter:  17  01:55:46  -5.54  -3.95  -564.539814    2      1      
iter:  18  01:58:20  -5.74  -3.45  -564.539771    2      1      
iter:  19  02:00:53  -5.94  -3.45  -564.539267    2      1      
iter:  20  02:03:27  -5.51  -3.51  -564.541876    2      1      
iter:  21  02:06:00  -5.42  -3.52  -564.540247    2      1      
iter:  22  02:08:33  -5.78  -3.69  -564.538466    2      1      
iter:  23  02:11:07  -5.91  -4.19  -564.539164    2      1      
iter:  24  02:13:40  -6.26  -3.48  -564.539001    2      1      
iter:  25  02:16:14  -6.05  -3.50  -564.538790    2      1      
iter:  26  02:18:48  -6.03  -3.97  -564.538898    2      1      
iter:  27  02:21:21  -6.12  -3.87  -564.538321    2      1      
iter:  28  02:23:54  -6.40  -4.24  -564.538586    2      1      
iter:  29  02:26:27  -6.56  -4.22  -564.538238    2      1      
iter:  30  02:28:59  -6.95  -3.90  -564.538303    2      1      
iter:  31  02:31:32  -6.63  -4.04  -564.538205    2      1      
iter:  32  02:34:05  -6.57  -3.85  -564.538329    2      1      
iter:  33  02:36:38  -6.66  -4.35  -564.538794    2      1      
iter:  34  02:39:10  -7.29  -4.10  -564.538387    2      1      
iter:  35  02:41:43  -7.15  -4.63  -564.538269    2      1      
iter:  36  02:44:15  -7.51  -4.32  -564.538183    2      1      

Converged after 36 iterations.

Dipole moment: (-45.172221, -29.179728, -0.450391) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +340.600737
Potential:     -465.855710
External:        +0.000000
XC:            -465.988556
Entropy (-ST):   -3.125641
Local:          +28.268166
--------------------------
Free energy:   -566.101004
Extrapolated:  -564.538183

Fermi level: -6.48775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.53397    0.13634
  0   331     -6.49755    0.11655
  0   332     -6.45661    0.09395
  0   333     -6.45360    0.09232

  1   330     -6.55975    0.29893
  1   331     -6.52045    0.25823
  1   332     -6.50363    0.23983
  1   333     -6.48642    0.22074



Forces in eV/Ang:
  0 O    -0.00000    0.00577    1.74242
  1 Mn    0.00000   -0.04657   -2.41395
  2 Mn   -0.00000    0.00338    2.76122
  3 O    -0.92600   -0.00097   -1.00955
  4 O     0.92600   -0.00097   -1.00955
  5 O     0.00000   -0.02668    0.28578
  6 O     0.00000   -0.03728   -0.70022
  7 Mn   -0.00000    0.13521    0.13156
  8 Mn   -0.00000    0.09411   -0.56151
  9 O     0.04423   -0.07141   -0.03888
 10 O    -0.04423   -0.07141   -0.03888
 11 O    -0.00000    0.22570    0.27072
 12 O    -0.00000    0.02020    0.13601
 13 Mn    0.00000   -0.12216   -0.04217
 14 Mn   -0.00000    0.05941   -0.00176
 15 O    -0.03640   -0.01674    0.06018
 16 O     0.03640   -0.01674    0.06018
 17 O     0.00000   -0.01038   -0.17985
 18 O    -0.00000    0.06679    0.05874
 19 Mn   -0.00000    0.00818    0.19491
 20 Mn   -0.00000    0.18139    0.25943
 21 O    -0.04604    0.03502   -0.06376
 22 O     0.04604    0.03502   -0.06376
 23 O     0.00000   -0.14006   -0.15161
 24 O     0.00000   -0.01311    1.70545
 25 Mn   -0.00000    0.03088   -2.54233
 26 Mn    0.00000   -0.00160    2.76431
 27 O    -0.92405   -0.00077   -1.01326
 28 O     0.92405   -0.00077   -1.01326
 29 O    -0.00000    0.02223    0.44585
 30 O    -0.00000    0.04579   -0.69328
 31 Mn    0.00000   -0.00458    0.17611
 32 Mn    0.00000   -0.09190   -0.22005
 33 O     0.08222    0.03547   -0.08768
 34 O    -0.08222    0.03547   -0.08768
 35 O     0.00000   -0.23719    0.23592
 36 O     0.00000   -0.08425   -0.13451
 37 Mn    0.00000   -0.00484    0.11168
 38 Mn    0.00000   -0.00722    0.00057
 39 O    -0.00010    0.01691   -0.03816
 40 O     0.00010    0.01691   -0.03816
 41 O     0.00000   -0.04018    0.01544
 42 O    -0.00000    0.00637   -0.06373
 43 Mn    0.00000   -0.09711   -0.03814
 44 Mn    0.00000   -1.00401   -0.70957
 45 O    -0.15984    0.17551    0.52452
 46 O     0.15984    0.17551    0.52452
 47 O     0.00000   -0.03850    0.00140
 48 O    -0.00000    0.00406    1.66968
 49 Mn   -0.00000    0.00697   -2.43416
 50 Mn    0.00000   -0.00069    2.72690
 51 O    -0.92024    0.00136   -1.00932
 52 O     0.92024    0.00136   -1.00932
 53 O    -0.00000    0.00886    0.41584
 54 O     0.00000   -0.00544   -0.61215
 55 Mn    0.00000   -0.13830    0.18773
 56 Mn   -0.00000    0.05243    0.07155
 57 O     0.02263    0.04444    0.01273
 58 O    -0.02263    0.04444    0.01273
 59 O    -0.00000    0.03195    0.18991
 60 O     0.00000   -0.00233   -0.03422
 61 Mn   -0.00000    0.15057    0.31086
 62 Mn    0.00000   -0.12971   -0.02886
 63 O    -0.01474    0.00989   -0.07069
 64 O     0.01474    0.00989   -0.07069
 65 O    -0.00000    0.02952   -0.04035
 66 O     0.00000   -0.07914    0.04967
 67 Mn   -0.00000    0.12433   -0.12021
 68 Mn    0.00000   -0.02709    0.17051
 69 O    -0.23092   -0.16528    0.81267
 70 O     0.23092   -0.16528    0.81267
 71 O    -0.00000    0.10382   -0.05193
 72 N     0.00000   -0.21646    0.33582
 73 N     0.00000   -0.80993   -0.12497
 74 O    -0.00000    1.81523   -1.73769

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  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   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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.390715   23.341603    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.343269   24.456947    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.361158   23.788742    ( 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  05:52:38  -2.81   +inf  -568.380098    2      1      
iter:   2  05:55:10  -0.20  -1.85  -907.423348    35     1      
iter:   3  05:57:43  -1.53  -1.01  -627.611805    35     1      
iter:   4  06:00:15  -1.83  -1.36  -585.814444    3      1      
iter:   5  06:02:47  -2.01  -1.54  -573.676785    3      1      
iter:   6  06:05:20  -1.90  -1.69  -565.020115    4      1      
iter:   7  06:07:52  -1.86  -2.34  -567.684095    34     1      
iter:   8  06:10:25  -2.30  -1.94  -565.127189    37     1      
iter:   9  06:12:58  -2.75  -2.30  -564.936229    3      1      
iter:  10  06:15:31  -2.97  -2.32  -564.870699    3      1      
iter:  11  06:18:04  -3.28  -2.40  -564.820200    3      1      
iter:  12  06:20:36  -2.72  -2.47  -565.740476    3      1      
iter:  13  06:23:10  -3.26  -2.17  -564.580857    3      1      
iter:  14  06:25:43  -3.63  -3.03  -564.611591    3      1      
iter:  15  06:28:16  -4.20  -2.82  -564.565547    3      1      
iter:  16  06:30:50  -4.47  -3.12  -564.563882    2      1      
iter:  17  06:33:23  -4.56  -3.34  -564.556858    2      1      
iter:  18  06:35:56  -4.73  -3.37  -564.567738    2      1      
iter:  19  06:38:30  -4.36  -3.10  -564.607881    3      1      
iter:  20  06:41:03  -4.37  -2.79  -564.572037    3      1      
iter:  21  06:43:37  -4.50  -3.01  -564.577962    3      1      
iter:  22  06:46:10  -4.84  -3.03  -564.554426    3      1      
iter:  23  06:48:44  -5.34  -3.48  -564.554100    2      1      
iter:  24  06:51:17  -5.54  -3.40  -564.554727    3      1      
iter:  25  06:53:50  -5.14  -3.50  -564.553775    2      1      
iter:  26  06:56:22  -5.14  -3.40  -564.554241    2      1      
iter:  27  06:58:54  -5.13  -3.61  -564.556808    2      1      
iter:  28  07:01:27  -4.95  -3.33  -564.557607    3      1      
iter:  29  07:04:01  -5.22  -3.35  -564.558511    3      1      
iter:  30  07:06:34  -5.74  -3.19  -564.553163    2      1      
iter:  31  07:09:06  -5.57  -3.49  -564.551782    2      1      
iter:  32  07:11:39  -5.81  -3.80  -564.550997    2      1      
iter:  33  07:14:11  -6.00  -3.79  -564.552090    2      1      
iter:  34  07:16:45  -6.05  -3.60  -564.552110    2      1      
iter:  35  07:19:19  -5.79  -3.44  -564.553496    3      1      
iter:  36  07:21:51  -5.71  -3.55  -564.551969    3      1      
iter:  37  07:24:25  -5.21  -3.79  -564.554691    2      1      
iter:  38  07:26:59  -5.67  -3.47  -564.551912    2      1      
iter:  39  07:29:33  -5.96  -3.67  -564.551082    2      1      
iter:  40  07:32:07  -6.08  -3.87  -564.550630    2      1      
iter:  41  07:34:40  -5.84  -3.67  -564.553541    3      1      
iter:  42  07:37:13  -5.88  -3.54  -564.551243    3      1      
iter:  43  07:39:47  -6.16  -3.63  -564.550837    2      1      
iter:  44  07:42:21  -5.46  -3.94  -564.556785    2      1      
iter:  45  07:44:52  -5.52  -3.24  -564.550447    2      1      
iter:  46  07:47:21  -5.95  -3.88  -564.550970    2      1      
iter:  47  07:49:51  -6.15  -3.71  -564.550539    2      1      
iter:  48  07:52:20  -6.08  -3.61  -564.551301    2      1      
iter:  49  07:54:49  -5.89  -3.85  -564.552312    2      1      
iter:  50  07:57:19  -6.49  -3.50  -564.550974    2      1      
iter:  51  07:59:48  -6.21  -3.72  -564.549800    2      1      
iter:  52  08:02:17  -6.64  -4.02  -564.550018    2      1      
iter:  53  08:04:46  -7.04  -4.31  -564.550070    2      1      
iter:  54  08:07:15  -7.18  -4.48  -564.550094    2      1      
iter:  55  08:09:43  -7.21  -4.19  -564.550292    2      1      
iter:  56  08:12:13  -7.44  -3.99  -564.550149    2      1      
iter:  57  08:14:42  -7.41  -4.10  -564.549962    2      1      

Converged after 57 iterations.

Dipole moment: (-45.172373, -29.184913, -0.455483) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +340.711636
Potential:     -465.948267
External:        +0.000000
XC:            -466.019420
Entropy (-ST):   -3.127174
Local:          +28.269676
--------------------------
Free energy:   -566.113548
Extrapolated:  -564.549962

Fermi level: -6.49463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.54162    0.13675
  0   331     -6.50505    0.11690
  0   332     -6.46411    0.09429
  0   333     -6.46238    0.09335

  1   330     -6.56752    0.29981
  1   331     -6.52627    0.25709
  1   332     -6.51134    0.24074
  1   333     -6.49343    0.22089



Forces in eV/Ang:
  0 O    -0.00000    0.00547    1.73979
  1 Mn    0.00000   -0.04805   -2.42460
  2 Mn   -0.00000    0.00141    2.76312
  3 O    -0.92497   -0.00247   -1.01071
  4 O     0.92497   -0.00247   -1.01071
  5 O     0.00000   -0.02666    0.28514
  6 O     0.00000   -0.03688   -0.69899
  7 Mn   -0.00000    0.13472    0.13251
  8 Mn   -0.00000    0.09323   -0.56303
  9 O     0.04458   -0.07161   -0.03943
 10 O    -0.04458   -0.07161   -0.03943
 11 O    -0.00000    0.22570    0.27001
 12 O    -0.00000    0.02002    0.13372
 13 Mn    0.00000   -0.12609   -0.04130
 14 Mn   -0.00000    0.05730   -0.00649
 15 O    -0.03790   -0.01740    0.05893
 16 O     0.03790   -0.01740    0.05893
 17 O     0.00000   -0.00995   -0.18271
 18 O    -0.00000    0.06678    0.06082
 19 Mn    0.00000    0.00783    0.17421
 20 Mn   -0.00000    0.18727    0.26241
 21 O    -0.04740    0.03787   -0.06704
 22 O     0.04740    0.03787   -0.06704
 23 O     0.00000   -0.13780   -0.15789
 24 O     0.00000   -0.01231    1.70245
 25 Mn   -0.00000    0.03125   -2.55221
 26 Mn   -0.00000    0.00089    2.76619
 27 O    -0.92267   -0.00036   -1.01447
 28 O     0.92267   -0.00036   -1.01447
 29 O    -0.00000    0.02268    0.44498
 30 O    -0.00000    0.04562   -0.69248
 31 Mn    0.00000   -0.00466    0.17694
 32 Mn    0.00000   -0.09128   -0.22192
 33 O     0.08245    0.03550   -0.08811
 34 O    -0.08245    0.03550   -0.08811
 35 O     0.00000   -0.23692    0.23521
 36 O     0.00000   -0.08439   -0.13559
 37 Mn    0.00000   -0.00559    0.10881
 38 Mn    0.00000   -0.00479   -0.00265
 39 O    -0.00033    0.01736   -0.03857
 40 O     0.00033    0.01736   -0.03857
 41 O     0.00000   -0.03916    0.01045
 42 O    -0.00000    0.00644   -0.06377
 43 Mn    0.00000   -0.09558   -0.04605
 44 Mn    0.00000   -1.01247   -0.69862
 45 O    -0.16030    0.17196    0.52616
 46 O     0.16030    0.17196    0.52616
 47 O     0.00000   -0.04023   -0.00346
 48 O    -0.00000    0.00357    1.66646
 49 Mn   -0.00000    0.00805   -2.44573
 50 Mn    0.00000   -0.00122    2.72850
 51 O    -0.91919    0.00245   -1.01042
 52 O     0.91919    0.00245   -1.01042
 53 O    -0.00000    0.00846    0.41508
 54 O     0.00000   -0.00561   -0.61293
 55 Mn    0.00000   -0.13767    0.18871
 56 Mn   -0.00000    0.05272    0.06986
 57 O     0.02292    0.04457    0.01233
 58 O    -0.02292    0.04457    0.01233
 59 O    -0.00000    0.03175    0.18968
 60 O     0.00000   -0.00214   -0.03549
 61 Mn   -0.00000    0.15662    0.30784
 62 Mn    0.00000   -0.13025   -0.03129
 63 O    -0.01604    0.01017   -0.07130
 64 O     0.01604    0.01017   -0.07130
 65 O    -0.00000    0.02902   -0.04325
 66 O     0.00000   -0.08072    0.04990
 67 Mn   -0.00000    0.12652   -0.13214
 68 Mn    0.00000   -0.03151    0.17353
 69 O    -0.22985   -0.16233    0.81619
 70 O     0.22985   -0.16233    0.81619
 71 O    -0.00000    0.10156   -0.05749
 72 N     0.00000   -0.24382    0.07481
 73 N     0.00000   -0.81539    0.13911
 74 O    -0.00000    1.91121   -1.75616

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
        O Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.390528   23.347064    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.327113   24.467252    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.360681   23.787797    ( 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  10:04:09  -2.66   +inf  -568.713652    3      1      
iter:   2  10:06:49  -0.05  -1.81  -943.403934    35     1      
iter:   3  10:09:29  -1.33  -0.99  -626.868603    35     1      
iter:   4  10:12:11  -1.14  -1.42  -587.338624    36     1      
iter:   5  10:14:52  -1.71  -1.50  -581.060312    3      1      
iter:   6  10:17:32  -2.03  -1.60  -567.490457    3      1      
iter:   7  10:20:12  -1.82  -1.99  -579.353204    37     1      
iter:   8  10:22:53  -1.75  -1.62  -565.454380    37     1      
iter:   9  10:25:33  -2.32  -2.24  -565.536343    4      1      
iter:  10  10:28:14  -2.63  -2.20  -564.818451    3      1      
iter:  11  10:30:55  -3.20  -2.41  -564.705331    3      1      
iter:  12  10:33:35  -3.10  -2.64  -566.031479    3      1      
iter:  13  10:36:16  -3.03  -2.06  -564.787867    3      1      
iter:  14  10:38:57  -3.05  -2.55  -564.917824    3      1      
iter:  15  10:41:38  -2.86  -2.41  -565.473529    4      1      
iter:  16  10:44:19  -3.06  -2.18  -565.429399    4      1      
iter:  17  10:47:01  -3.44  -2.18  -565.144685    4      1      
iter:  18  10:49:42  -3.31  -2.27  -566.036166    3      1      
iter:  19  10:52:23  -3.03  -2.07  -566.276961    3      1      
iter:  20  10:55:03  -2.48  -2.09  -568.103419    4      1      
iter:  21  10:57:45  -2.65  -1.93  -564.674635    3      1      
iter:  22  11:00:26  -3.01  -2.70  -564.876707    3      1      
iter:  23  11:03:07  -3.38  -2.43  -564.851564    3      1      
iter:  24  11:05:49  -3.56  -2.47  -564.815430    3      1      
iter:  25  11:08:29  -3.51  -2.51  -564.808916    3      1      
iter:  26  11:11:09  -3.89  -2.47  -564.623072    3      1      
iter:  27  11:13:50  -4.15  -2.79  -564.574963    3      1      
iter:  28  11:16:31  -4.57  -3.26  -564.603588    3      1      
iter:  29  11:19:12  -4.60  -2.83  -564.629878    3      1      
iter:  30  11:21:54  -4.16  -2.78  -564.599064    3      1      
iter:  31  11:24:36  -3.78  -3.01  -564.756991    3      1      
iter:  32  11:27:17  -3.87  -2.50  -564.649151    3      1      
iter:  33  11:29:58  -4.11  -2.75  -564.573828    3      1      
iter:  34  11:32:38  -4.07  -3.15  -564.625651    2      1      
iter:  35  11:35:19  -4.08  -2.82  -564.608061    3      1      
iter:  36  11:38:00  -4.60  -2.82  -564.569384    3      1      
iter:  37  11:40:41  -4.43  -3.29  -564.590355    3      1      
iter:  38  11:43:23  -4.52  -3.03  -564.570826    3      1      
iter:  39  11:46:05  -4.87  -3.31  -564.566558    3      1      
iter:  40  11:48:45  -5.31  -3.53  -564.567044    2      1      
iter:  41  11:51:25  -5.57  -3.51  -564.566012    2      1      
iter:  42  11:54:06  -5.98  -3.53  -564.566435    2      1      
iter:  43  11:56:47  -5.10  -3.61  -564.581132    2      1      
iter:  44  11:59:28  -4.94  -2.97  -564.566528    3      1      
iter:  45  12:02:09  -5.35  -3.46  -564.566668    3      1      
iter:  46  12:04:49  -4.90  -3.47  -564.584775    3      1      
iter:  47  12:07:28  -4.88  -2.94  -564.569873    2      1      
iter:  48  12:10:09  -5.24  -3.44  -564.566197    2      1      
iter:  49  12:12:50  -5.06  -3.46  -564.571418    3      1      
iter:  50  12:15:31  -4.66  -3.34  -564.590796    3      1      
iter:  51  12:18:12  -4.78  -2.97  -564.565706    3      1      
iter:  52  12:20:54  -5.13  -3.46  -564.568440    2      1      
iter:  53  12:23:35  -5.40  -3.28  -564.566418    2      1      
iter:  54  12:26:16  -5.61  -3.58  -564.564284    2      1      
iter:  55  12:28:57  -5.74  -3.66  -564.563456    2      1      
iter:  56  12:31:38  -5.99  -3.68  -564.564388    2      1      
iter:  57  12:34:19  -5.23  -3.84  -564.571062    3      1      
iter:  58  12:36:59  -5.29  -3.16  -564.563663    2      1      
iter:  59  12:39:41  -5.81  -3.74  -564.563506    2      1      
iter:  60  12:42:22  -5.93  -4.11  -564.563683    2      1      
iter:  61  12:45:04  -6.13  -3.76  -564.564082    2      1      
iter:  62  12:47:45  -5.84  -4.01  -564.564211    3      1      
iter:  63  12:50:27  -6.18  -3.66  -564.563783    2      1      
iter:  64  12:53:09  -6.53  -3.93  -564.563153    2      1      
iter:  65  12:55:50  -6.70  -4.15  -564.563547    2      1      
iter:  66  12:58:31  -6.73  -4.13  -564.564354    2      1      
iter:  67  13:01:13  -6.96  -3.80  -564.563633    2      1      
iter:  68  13:03:54  -7.05  -4.01  -564.564161    2      1      
iter:  69  13:06:34  -6.64  -3.81  -564.563731    2      1      
iter:  70  13:09:16  -6.26  -4.18  -564.563131    2      1      
iter:  71  13:11:58  -6.59  -3.81  -564.563419    2      1      
iter:  72  13:14:40  -6.62  -4.45  -564.563654    2      1      
iter:  73  13:17:22  -7.43  -4.02  -564.563680    2      1      

Converged after 73 iterations.

Dipole moment: (-45.172754, -29.191506, -0.463054) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +339.816991
Potential:     -465.277043
External:        +0.000000
XC:            -465.809430
Entropy (-ST):   -3.127559
Local:          +28.269582
--------------------------
Free energy:   -566.127460
Extrapolated:  -564.563680

Fermi level: -6.50333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.55082    0.13701
  0   331     -6.51377    0.11690
  0   332     -6.47301    0.09439
  0   333     -6.47134    0.09349

  1   330     -6.57659    0.30016
  1   331     -6.53486    0.25696
  1   332     -6.52052    0.24127
  1   333     -6.50216    0.22092



Forces in eV/Ang:
  0 O    -0.00000    0.00431    1.73964
  1 Mn    0.00000   -0.04958   -2.43126
  2 Mn   -0.00000    0.00158    2.76139
  3 O    -0.92385   -0.00254   -1.01180
  4 O     0.92385   -0.00254   -1.01180
  5 O     0.00000   -0.02718    0.28508
  6 O     0.00000   -0.03706   -0.70202
  7 Mn   -0.00000    0.13511    0.13160
  8 Mn   -0.00000    0.09290   -0.56370
  9 O     0.04410   -0.07154   -0.04106
 10 O    -0.04410   -0.07154   -0.04106
 11 O    -0.00000    0.22577    0.26835
 12 O    -0.00000    0.01917    0.13146
 13 Mn    0.00000   -0.12628   -0.04211
 14 Mn   -0.00000    0.05927   -0.00697
 15 O    -0.03789   -0.01527    0.05833
 16 O     0.03789   -0.01527    0.05833
 17 O     0.00000   -0.01059   -0.18329
 18 O    -0.00000    0.06751    0.06119
 19 Mn   -0.00000    0.00815    0.18403
 20 Mn   -0.00000    0.18474    0.26599
 21 O    -0.04819    0.03993   -0.06774
 22 O     0.04819    0.03993   -0.06774
 23 O     0.00000   -0.14050   -0.16055
 24 O     0.00000   -0.01089    1.70206
 25 Mn   -0.00000    0.03150   -2.55677
 26 Mn   -0.00000    0.00080    2.76444
 27 O    -0.92197   -0.00036   -1.01568
 28 O     0.92197   -0.00036   -1.01568
 29 O    -0.00000    0.02318    0.44479
 30 O    -0.00000    0.04578   -0.69556
 31 Mn    0.00000   -0.00535    0.17586
 32 Mn    0.00000   -0.09128   -0.22285
 33 O     0.08193    0.03532   -0.08965
 34 O    -0.08193    0.03532   -0.08965
 35 O     0.00000   -0.23750    0.23392
 36 O     0.00000   -0.08529   -0.13711
 37 Mn    0.00000   -0.00746    0.10738
 38 Mn    0.00000   -0.00529   -0.00395
 39 O    -0.00032    0.01681   -0.03955
 40 O     0.00032    0.01681   -0.03955
 41 O     0.00000   -0.04170    0.00689
 42 O    -0.00000    0.00565   -0.06293
 43 Mn    0.00000   -0.09835   -0.04537
 44 Mn    0.00000   -1.01936   -0.68446
 45 O    -0.15938    0.16869    0.52515
 46 O     0.15938    0.16869    0.52515
 47 O     0.00000   -0.04044   -0.00391
 48 O    -0.00000    0.00332    1.66589
 49 Mn   -0.00000    0.00932   -2.45333
 50 Mn    0.00000   -0.00128    2.72706
 51 O    -0.91801    0.00253   -1.01151
 52 O     0.91801    0.00253   -1.01151
 53 O    -0.00000    0.00845    0.41491
 54 O     0.00000   -0.00562   -0.61568
 55 Mn    0.00000   -0.13734    0.18762
 56 Mn   -0.00000    0.05344    0.06894
 57 O     0.02233    0.04463    0.01060
 58 O    -0.02233    0.04463    0.01060
 59 O    -0.00000    0.03213    0.18784
 60 O     0.00000   -0.00185   -0.03813
 61 Mn   -0.00000    0.16237    0.30339
 62 Mn    0.00000   -0.13146   -0.03226
 63 O    -0.01566    0.00831   -0.07252
 64 O     0.01566    0.00831   -0.07252
 65 O    -0.00000    0.02928   -0.04175
 66 O     0.00000   -0.07884    0.05105
 67 Mn   -0.00000    0.12705   -0.13340
 68 Mn    0.00000   -0.02839    0.17671
 69 O    -0.22815   -0.15979    0.81501
 70 O     0.22815   -0.15979    0.81501
 71 O    -0.00000    0.10514   -0.06109
 72 N     0.00000   -0.25316    0.77169
 73 N     0.00000   -0.81324   -0.50410
 74 O    -0.00000    1.84862   -1.79039

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
        O Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.390649   23.358219    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.309378   24.474312    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.359267   23.786511    ( 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  14:23:51  -2.40   +inf  -578.461399    3      1      
iter:   2  14:26:31  +0.82  -1.59  -1403.633559    35     1      
iter:   3  14:29:11  -0.78  -0.81  -731.612970    38     1      
iter:   4  14:31:51  -0.72  -1.18  -573.786398    36     1      
iter:   5  14:34:32  -1.14  -1.71  -589.977446    37     1      
iter:   6  14:37:12  -1.18  -1.54  -567.714061    36     1      
iter:   7  14:39:52  -0.88  -1.96  -578.953811    39     1      
iter:   8  14:42:32  -0.83  -1.62  -568.999560    37     1      
iter:   9  14:45:13  -1.73  -1.81  -565.690137    34     1      
iter:  10  14:47:54  -0.94  -2.13  -570.443983    37     1      
iter:  11  14:50:35  -1.79  -1.81  -565.437556    36     1      
iter:  12  14:53:15  -1.92  -2.22  -565.145808    4      1      
iter:  13  14:55:57  -2.41  -2.28  -565.158417    3      1      
iter:  14  14:58:38  -2.50  -2.31  -564.693326    3      1      
iter:  15  15:01:19  -2.36  -2.63  -565.392905    3      1      
iter:  16  15:04:01  -2.60  -2.18  -565.255928    3      1      
iter:  17  15:06:42  -2.30  -2.31  -566.577117    3      1      
iter:  18  15:09:24  -2.79  -2.00  -564.994678    2      1      
iter:  19  15:12:06  -3.01  -2.39  -564.702376    3      1      
iter:  20  15:14:48  -2.97  -2.66  -564.711222    3      1      
iter:  21  15:17:30  -3.16  -2.59  -564.758380    3      1      
iter:  22  15:20:12  -3.27  -2.51  -564.735036    3      1      
iter:  23  15:22:54  -3.15  -2.55  -565.255909    3      1      
iter:  24  15:25:35  -3.41  -2.20  -564.780148    3      1      
iter:  25  15:28:17  -2.76  -2.58  -565.437884    3      1      
iter:  26  15:30:59  -3.07  -2.24  -564.628631    3      1      
iter:  27  15:33:42  -3.51  -2.90  -564.621700    3      1      
iter:  28  15:36:23  -3.81  -2.86  -564.624183    3      1      
iter:  29  15:39:04  -4.14  -2.84  -564.602154    3      1      
iter:  30  15:41:45  -3.92  -3.01  -564.683138    3      1      
iter:  31  15:44:26  -3.77  -2.70  -564.804777    3      1      
iter:  32  15:47:07  -3.91  -2.51  -564.678886    3      1      
iter:  33  15:49:48  -3.88  -2.68  -564.735611    3      1      
iter:  34  15:52:29  -3.94  -2.53  -564.633830    2      1      
iter:  35  15:55:10  -3.30  -2.93  -565.573986    3      1      
iter:  36  15:57:52  -3.25  -2.13  -564.763844    3      1      
iter:  37  16:00:33  -4.03  -2.47  -564.663237    3      1      
iter:  38  16:03:13  -4.61  -2.66  -564.643152    3      1      
iter:  39  16:05:55  -4.87  -2.72  -564.643889    3      1      
iter:  40  16:08:36  -4.91  -2.71  -564.667285    2      1      
iter:  41  16:11:17  -3.66  -2.64  -564.841126    2      1      
iter:  42  16:13:58  -3.68  -2.52  -564.661725    3      1      
iter:  43  16:16:37  -3.79  -2.79  -564.649035    3      1      
iter:  44  16:19:18  -4.15  -2.76  -564.604796    3      1      
iter:  45  16:21:59  -4.71  -3.03  -564.590700    3      1      
iter:  46  16:24:40  -5.01  -3.13  -564.600052    3      1      
iter:  47  16:27:20  -4.45  -2.99  -564.639860    3      1      
iter:  48  16:30:00  -4.48  -2.75  -564.619920    2      1      
iter:  49  16:32:40  -4.37  -2.90  -564.636841    3      1      
iter:  50  16:35:21  -3.86  -2.79  -564.820117    3      1      
iter:  51  16:38:02  -3.40  -2.50  -564.782985    3      1      
iter:  52  16:40:43  -3.83  -2.54  -564.673749    3      1      
iter:  53  16:43:23  -4.30  -2.67  -564.585885    3      1      
iter:  54  16:46:04  -4.42  -3.36  -564.593653    2      1      
iter:  55  16:48:46  -4.48  -3.21  -564.594897    3      1      
iter:  56  16:51:28  -4.33  -3.10  -564.614298    3      1      
iter:  57  16:54:10  -4.14  -2.94  -564.726584    3      1      
iter:  58  16:56:51  -4.52  -2.53  -564.622668    3      1      
iter:  59  16:59:32  -4.02  -2.87  -564.674262    2      1      
iter:  60  17:02:13  -4.26  -2.72  -564.597641    2      1      
iter:  61  17:04:55  -4.11  -3.23  -564.609323    3      1      
iter:  62  17:07:37  -4.32  -2.98  -564.619898    3      1      
iter:  63  17:10:19  -4.57  -2.89  -564.584217    3      1      
iter:  64  17:13:01  -4.31  -3.37  -564.661920    3      1      
iter:  65  17:15:42  -4.92  -2.65  -564.622905    3      1      
iter:  66  17:18:25  -4.43  -2.81  -564.598163    3      1      
iter:  67  17:21:06  -4.34  -3.26  -564.591261    2      1      
iter:  68  17:23:47  -4.80  -3.21  -564.586917    2      1      
iter:  69  17:26:26  -4.76  -3.36  -564.591845    3      1      
iter:  70  17:29:01  -5.01  -3.10  -564.588726    3      1      
iter:  71  17:31:35  -5.92  -3.14  -564.585745    2      1      
iter:  72  17:34:09  -5.29  -3.25  -564.584798    2      1      
iter:  73  17:36:44  -5.54  -3.46  -564.582781    2      1      
iter:  74  17:39:18  -5.57  -3.57  -564.583063    2      1      
iter:  75  17:41:53  -5.61  -3.57  -564.583915    3      1      
iter:  76  17:44:27  -5.51  -3.53  -564.584304    3      1      
iter:  77  17:47:01  -5.73  -3.33  -564.583054    2      1      
iter:  78  17:49:35  -5.66  -3.64  -564.582945    2      1      
iter:  79  17:52:09  -6.00  -3.57  -564.582252    2      1      
iter:  80  17:54:44  -6.03  -3.63  -564.582235    2      1      
iter:  81  17:57:18  -5.90  -3.71  -564.580910    2      1      
iter:  82  17:59:52  -5.98  -3.66  -564.582690    2      1      
iter:  83  18:02:26  -5.91  -3.63  -564.583409    2      1      
iter:  84  18:05:01  -5.51  -3.50  -564.583585    3      1      
iter:  85  18:07:35  -5.68  -3.38  -564.582279    3      1      
iter:  86  18:10:09  -5.91  -3.41  -564.581010    2      1      
iter:  87  18:12:43  -6.22  -3.72  -564.581645    2      1      
iter:  88  18:15:18  -6.27  -3.82  -564.580571    2      1      
iter:  89  18:17:52  -6.96  -3.90  -564.580496    2      1      
iter:  90  18:20:27  -5.87  -3.91  -564.581637    2      1      
iter:  91  18:23:01  -5.10  -3.41  -564.598098    2      1      
iter:  92  18:25:35  -5.38  -3.03  -564.583633    3      1      
iter:  93  18:28:10  -6.11  -3.48  -564.582488    2      1      
iter:  94  18:30:44  -6.24  -3.56  -564.581431    2      1      
iter:  95  18:33:18  -6.30  -3.74  -564.580401    2      1      
iter:  96  18:35:52  -6.76  -4.20  -564.580304    2      1      
iter:  97  18:38:27  -6.79  -4.37  -564.581379    2      1      
iter:  98  18:41:02  -6.86  -3.74  -564.581187    2      1      
iter:  99  18:43:36  -7.03  -3.74  -564.581092    2      1      
iter: 100  18:46:11  -6.84  -3.82  -564.581799    2      1      
iter: 101  18:48:45  -6.84  -3.66  -564.580561    2      1      
iter: 102  18:51:19  -6.77  -4.10  -564.580409    2      1      
iter: 103  18:53:53  -7.07  -4.31  -564.580547    2      1      
iter: 104  18:56:27  -7.32  -4.12  -564.580513    2      1      
iter: 105  18:59:01  -7.81  -4.08  -564.580530    2      1      

Converged after 105 iterations.

Dipole moment: (-45.172790, -29.198651, -0.473156) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +340.202047
Potential:     -465.625077
External:        +0.000000
XC:            -465.865263
Entropy (-ST):   -3.129471
Local:          +28.272499
--------------------------
Free energy:   -566.145266
Extrapolated:  -564.580530

Fermi level: -6.51335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.56138    0.13730
  0   331     -6.52331    0.11664
  0   332     -6.48313    0.09445
  0   333     -6.48081    0.09319

  1   330     -6.58659    0.30015
  1   331     -6.54524    0.25736
  1   332     -6.53109    0.24188
  1   333     -6.51244    0.22122



Forces in eV/Ang:
  0 O    -0.00000    0.00415    1.74170
  1 Mn    0.00000   -0.04886   -2.42845
  2 Mn   -0.00000    0.00203    2.76088
  3 O    -0.92423   -0.00190   -1.01147
  4 O     0.92423   -0.00190   -1.01147
  5 O     0.00000   -0.02755    0.28585
  6 O     0.00000   -0.03698   -0.70250
  7 Mn   -0.00000    0.13513    0.13186
  8 Mn   -0.00000    0.09375   -0.56312
  9 O     0.04353   -0.07164   -0.04032
 10 O    -0.04353   -0.07164   -0.04032
 11 O    -0.00000    0.22621    0.26928
 12 O    -0.00000    0.01839    0.13154
 13 Mn    0.00000   -0.12518   -0.04180
 14 Mn   -0.00000    0.05927   -0.00669
 15 O    -0.03747   -0.01518    0.05902
 16 O     0.03747   -0.01518    0.05902
 17 O     0.00000   -0.00996   -0.18236
 18 O    -0.00000    0.06796    0.06278
 19 Mn   -0.00000    0.00919    0.18651
 20 Mn   -0.00000    0.18369    0.26521
 21 O    -0.05150    0.04304   -0.06529
 22 O     0.05150    0.04304   -0.06529
 23 O     0.00000   -0.13956   -0.16585
 24 O     0.00000   -0.01177    1.70442
 25 Mn   -0.00000    0.03086   -2.55420
 26 Mn    0.00000    0.00012    2.76377
 27 O    -0.92230   -0.00071   -1.01538
 28 O     0.92230   -0.00071   -1.01538
 29 O    -0.00000    0.02291    0.44564
 30 O    -0.00000    0.04568   -0.69578
 31 Mn    0.00000   -0.00476    0.17621
 32 Mn    0.00000   -0.09164   -0.22247
 33 O     0.08161    0.03555   -0.08887
 34 O    -0.08161    0.03555   -0.08887
 35 O     0.00000   -0.23754    0.23464
 36 O     0.00000   -0.08407   -0.13652
 37 Mn    0.00000   -0.00320    0.10919
 38 Mn    0.00000   -0.00560   -0.00280
 39 O     0.00010    0.01737   -0.03908
 40 O    -0.00010    0.01737   -0.03908
 41 O     0.00000   -0.04109    0.00726
 42 O    -0.00000    0.00579   -0.06116
 43 Mn    0.00000   -0.09881   -0.04137
 44 Mn    0.00000   -1.02804   -0.65379
 45 O    -0.16279    0.17039    0.52583
 46 O     0.16279    0.17039    0.52583
 47 O     0.00000   -0.03946   -0.00621
 48 O    -0.00000    0.00441    1.66831
 49 Mn   -0.00000    0.00918   -2.44827
 50 Mn    0.00000   -0.00104    2.72640
 51 O    -0.91859    0.00226   -1.01130
 52 O     0.91859    0.00226   -1.01130
 53 O    -0.00000    0.00891    0.41606
 54 O     0.00000   -0.00560   -0.61569
 55 Mn    0.00000   -0.13803    0.18805
 56 Mn   -0.00000    0.05283    0.06937
 57 O     0.02190    0.04443    0.01159
 58 O    -0.02190    0.04443    0.01159
 59 O    -0.00000    0.03174    0.18910
 60 O     0.00000   -0.00159   -0.03589
 61 Mn   -0.00000    0.15541    0.30032
 62 Mn    0.00000   -0.13221   -0.03196
 63 O    -0.01496    0.00835   -0.07194
 64 O     0.01496    0.00835   -0.07194
 65 O    -0.00000    0.02851   -0.03799
 66 O     0.00000   -0.07985    0.05317
 67 Mn   -0.00000    0.12612   -0.12834
 68 Mn    0.00000   -0.02926    0.17909
 69 O    -0.22931   -0.16248    0.81368
 70 O     0.22931   -0.16248    0.81368
 71 O    -0.00000    0.10322   -0.06892
 72 N     0.00000   -0.20305    0.43211
 73 N     0.00000   -0.78204   -0.23160
 74 O    -0.00000    1.86575   -1.83921

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
        O Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.392310   23.373651    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.288550   24.480953    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.356369   23.783844    ( 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  19:05:12  -2.38   +inf  -574.867966    3      1      
iter:   2  19:07:54  +0.56  -1.64  -1246.210108    38     1      
iter:   3  19:10:34  -0.93  -0.86  -682.041936    35     1      
iter:   4  19:13:14  -0.68  -1.34  -612.022183    36     1      
iter:   5  19:15:53  -1.47  -1.44  -580.566433    36     1      
iter:   6  19:18:34  -1.35  -1.61  -568.027179    3      1      
iter:   7  19:21:14  -1.94  -1.92  -577.589530    37     1      
iter:   8  19:23:53  -1.51  -1.61  -569.979159    4      1      
iter:   9  19:26:34  -1.93  -1.79  -567.142842    4      1      
iter:  10  19:29:14  -2.25  -1.93  -565.491641    4      1      
iter:  11  19:31:55  -2.48  -2.16  -565.167147    3      1      
iter:  12  19:34:36  -2.89  -2.23  -565.044564    3      1      
iter:  13  19:37:18  -2.68  -2.29  -565.143628    3      1      
iter:  14  19:39:58  -2.76  -2.32  -565.253329    3      1      
iter:  15  19:42:40  -2.23  -2.25  -572.349816    35     1      
iter:  16  19:45:21  -2.50  -1.76  -564.914288    4      1      
iter:  17  19:48:02  -2.85  -2.51  -564.982142    3      1      
iter:  18  19:50:44  -3.02  -2.35  -565.428709    3      1      
iter:  19  19:53:26  -3.03  -2.21  -564.874553    2      1      
iter:  20  19:56:07  -3.29  -2.47  -565.012749    3      1      
iter:  21  19:58:49  -3.48  -2.35  -564.735656    3      1      
iter:  22  20:01:31  -4.06  -2.62  -564.637464    3      1      
iter:  23  20:04:13  -4.38  -2.87  -564.661476    3      1      
iter:  24  20:06:54  -3.63  -2.79  -564.786974    3      1      
iter:  25  20:09:36  -3.65  -2.55  -564.652779    3      1      
iter:  26  20:12:16  -3.80  -2.84  -564.666127    3      1      
iter:  27  20:14:56  -3.12  -2.79  -567.092930    3      1      
iter:  28  20:17:37  -3.01  -1.95  -564.963430    3      1      
iter:  29  20:20:18  -3.64  -2.37  -564.721255    3      1      
iter:  30  20:22:59  -4.22  -2.61  -564.772039    3      1      
iter:  31  20:25:41  -4.16  -2.52  -564.637009    3      1      
iter:  32  20:28:22  -4.32  -2.97  -564.626051    3      1      
iter:  33  20:31:02  -4.18  -3.05  -564.716494    2      1      
iter:  34  20:33:42  -4.39  -2.63  -564.620471    3      1      
iter:  35  20:36:24  -4.17  -3.10  -564.714085    3      1      
iter:  36  20:39:05  -4.01  -2.60  -564.692696    3      1      
iter:  37  20:41:46  -4.34  -2.70  -564.624940    3      1      
iter:  38  20:44:26  -4.16  -3.04  -564.677890    2      1      
iter:  39  20:47:05  -4.22  -2.74  -564.668650    2      1      
iter:  40  20:49:46  -4.36  -2.76  -564.615830    3      1      
iter:  41  20:52:27  -3.98  -3.14  -564.760873    3      1      
iter:  42  20:55:07  -4.07  -2.50  -564.638687    3      1      
iter:  43  20:57:47  -4.22  -2.90  -564.614684    3      1      
iter:  44  21:00:27  -4.81  -3.13  -564.612611    2      1      
iter:  45  21:03:08  -5.11  -3.20  -564.609281    2      1      
iter:  46  21:05:48  -4.95  -3.22  -564.605259    2      1      
iter:  47  21:08:28  -4.79  -3.37  -564.615427    2      1      
iter:  48  21:11:10  -5.08  -3.02  -564.605826    2      1      
iter:  49  21:13:51  -5.09  -3.37  -564.606074    3      1      
iter:  50  21:16:33  -4.82  -3.32  -564.605782    3      1      
iter:  51  21:19:13  -5.08  -3.18  -564.601527    2      1      
iter:  52  21:21:55  -5.42  -3.53  -564.604438    2      1      
iter:  53  21:24:36  -5.61  -3.40  -564.601171    2      1      
iter:  54  21:27:15  -5.61  -3.66  -564.600374    2      1      
iter:  55  21:29:51  -5.78  -3.69  -564.601245    2      1      
iter:  56  21:32:28  -5.66  -3.55  -564.600170    2      1      
iter:  57  21:35:04  -5.62  -3.55  -564.604469    3      1      
iter:  58  21:37:41  -5.87  -3.37  -564.599497    2      1      
iter:  59  21:40:18  -5.78  -3.66  -564.601782    2      1      
iter:  60  21:42:55  -5.82  -3.65  -564.600234    2      1      
iter:  61  21:45:32  -6.05  -3.72  -564.601822    2      1      
iter:  62  21:48:09  -5.78  -3.54  -564.604186    2      1      
iter:  63  21:50:46  -5.35  -3.37  -564.603043    3      1      
iter:  64  21:53:23  -5.36  -3.26  -564.601668    3      1      
iter:  65  21:56:00  -6.00  -3.56  -564.600043    2      1      
iter:  66  21:58:36  -5.63  -3.74  -564.601264    2      1      
iter:  67  22:01:14  -5.54  -3.68  -564.603631    3      1      
iter:  68  22:03:50  -5.40  -3.42  -564.600205    2      1      
iter:  69  22:06:27  -5.35  -3.45  -564.600889    3      1      
iter:  70  22:09:04  -5.71  -3.51  -564.599605    3      1      
iter:  71  22:11:42  -5.69  -3.87  -564.601584    2      1      
iter:  72  22:14:18  -6.00  -3.54  -564.601365    2      1      
iter:  73  22:16:56  -5.99  -3.64  -564.599218    2      1      
iter:  74  22:19:33  -5.87  -3.66  -564.602431    2      1      
iter:  75  22:22:10  -6.61  -3.48  -564.600082    2      1      
iter:  76  22:24:41  -7.15  -3.82  -564.600263    2      1      
iter:  77  22:27:13  -6.36  -3.76  -564.602009    2      1      
iter:  78  22:29:45  -6.35  -3.51  -564.602425    2      1      
iter:  79  22:32:17  -6.55  -3.44  -564.602331    2      1      
iter:  80  22:34:49  -6.21  -3.51  -564.601516    2      1      
iter:  81  22:37:21  -5.60  -3.50  -564.605991    2      1      
iter:  82  22:39:53  -4.16  -3.31  -564.865548    3      1      
iter:  83  22:42:25  -4.33  -2.38  -564.603076    3      1      
iter:  84  22:44:57  -4.71  -3.31  -564.600174    2      1      
iter:  85  22:47:30  -5.14  -3.67  -564.602039    2      1      
iter:  86  22:50:02  -5.27  -3.64  -564.601190    3      1      
iter:  87  22:52:34  -5.67  -3.50  -564.602126    2      1      
iter:  88  22:55:07  -6.13  -3.50  -564.602584    2      1      
iter:  89  22:57:39  -5.70  -3.45  -564.605538    2      1      
iter:  90  23:00:11  -5.41  -3.30  -564.600703    3      1      
iter:  91  23:02:44  -5.07  -3.38  -564.602025    2      1      
iter:  92  23:05:19  -5.39  -3.46  -564.600989    2      1      
iter:  93  23:07:51  -5.28  -3.33  -564.602972    3      1      
iter:  94  23:10:23  -5.15  -3.54  -564.602412    2      1      
iter:  95  23:12:55  -5.09  -3.51  -564.609467    3      1      
iter:  96  23:15:27  -5.63  -3.20  -564.602177    3      1      
iter:  97  23:18:00  -5.68  -3.47  -564.599734    2      1      
iter:  98  23:20:32  -5.47  -3.93  -564.599413    2      1      
iter:  99  23:23:04  -5.66  -3.54  -564.599678    2      1      
iter: 100  23:25:37  -6.20  -3.94  -564.599371    2      1      
iter: 101  23:28:09  -6.85  -4.01  -564.599465    2      1      
iter: 102  23:30:41  -7.42  -4.07  -564.599420    2      1      

Converged after 102 iterations.

Dipole moment: (-45.173280, -29.206517, -0.483376) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +341.325823
Potential:     -466.572260
External:        +0.000000
XC:            -466.060568
Entropy (-ST):   -3.130680
Local:          +28.272924
--------------------------
Free energy:   -566.164760
Extrapolated:  -564.599420

Fermi level: -6.52422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.57302    0.13770
  0   331     -6.53375    0.11640
  0   332     -6.49416    0.09453
  0   333     -6.49130    0.09298

  1   330     -6.59759    0.30027
  1   331     -6.55637    0.25764
  1   332     -6.54268    0.24267
  1   333     -6.52373    0.22168



Forces in eV/Ang:
  0 O    -0.00000    0.00533    1.74291
  1 Mn    0.00000   -0.04838   -2.42868
  2 Mn   -0.00000    0.00254    2.75642
  3 O    -0.92447   -0.00185   -1.01221
  4 O     0.92447   -0.00185   -1.01221
  5 O     0.00000   -0.02695    0.28399
  6 O     0.00000   -0.03713   -0.70421
  7 Mn   -0.00000    0.13540    0.13160
  8 Mn   -0.00000    0.09421   -0.56326
  9 O     0.04290   -0.07123   -0.04081
 10 O    -0.04290   -0.07123   -0.04081
 11 O    -0.00000    0.22637    0.26949
 12 O    -0.00000    0.01647    0.13114
 13 Mn    0.00000   -0.12314   -0.04190
 14 Mn   -0.00000    0.06074   -0.00481
 15 O    -0.03805   -0.01502    0.05883
 16 O     0.03805   -0.01502    0.05883
 17 O     0.00000   -0.00993   -0.18219
 18 O    -0.00000    0.06869    0.06397
 19 Mn   -0.00000    0.00943    0.19339
 20 Mn   -0.00000    0.18079    0.26245
 21 O    -0.05483    0.04755   -0.06268
 22 O     0.05483    0.04755   -0.06268
 23 O     0.00000   -0.13969   -0.17061
 24 O     0.00000   -0.01233    1.70552
 25 Mn   -0.00000    0.03151   -2.55660
 26 Mn    0.00000   -0.00019    2.75995
 27 O    -0.92225   -0.00045   -1.01586
 28 O     0.92225   -0.00045   -1.01586
 29 O    -0.00000    0.02270    0.44321
 30 O    -0.00000    0.04567   -0.69750
 31 Mn    0.00000   -0.00508    0.17553
 32 Mn    0.00000   -0.09246   -0.22275
 33 O     0.08090    0.03538   -0.08974
 34 O    -0.08090    0.03538   -0.08974
 35 O     0.00000   -0.23788    0.23503
 36 O     0.00000   -0.08297   -0.13540
 37 Mn    0.00000   -0.00140    0.11007
 38 Mn    0.00000   -0.00743   -0.00136
 39 O    -0.00114    0.01709   -0.03971
 40 O     0.00114    0.01709   -0.03971
 41 O     0.00000   -0.04122    0.00715
 42 O    -0.00000    0.00492   -0.05907
 43 Mn    0.00000   -0.10127   -0.03740
 44 Mn    0.00000   -1.04192   -0.62065
 45 O    -0.16403    0.16849    0.52595
 46 O     0.16403    0.16849    0.52595
 47 O     0.00000   -0.03978   -0.00754
 48 O    -0.00000    0.00372    1.66979
 49 Mn   -0.00000    0.00820   -2.44940
 50 Mn    0.00000   -0.00119    2.72261
 51 O    -0.91864    0.00193   -1.01188
 52 O     0.91864    0.00193   -1.01188
 53 O    -0.00000    0.00863    0.41397
 54 O     0.00000   -0.00540   -0.61714
 55 Mn    0.00000   -0.13787    0.18766
 56 Mn   -0.00000    0.05335    0.06929
 57 O     0.02123    0.04414    0.01088
 58 O    -0.02123    0.04414    0.01088
 59 O    -0.00000    0.03195    0.18920
 60 O     0.00000   -0.00054   -0.03435
 61 Mn   -0.00000    0.15284    0.29674
 62 Mn    0.00000   -0.13126   -0.03109
 63 O    -0.01560    0.00810   -0.07295
 64 O     0.01560    0.00810   -0.07295
 65 O    -0.00000    0.02735   -0.03465
 66 O     0.00000   -0.07815    0.05589
 67 Mn   -0.00000    0.12720   -0.12513
 68 Mn    0.00000   -0.02849    0.18066
 69 O    -0.22829   -0.16181    0.81376
 70 O     0.22829   -0.16181    0.81376
 71 O    -0.00000    0.10390   -0.07697
 72 N     0.00000   -0.13952   -0.37425
 73 N     0.00000   -0.97901    0.70848
 74 O    -0.00000    1.91601   -1.87530

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
        O Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.395910   23.382017    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.262589   24.499555    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.353470   23.779561    ( 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  23:36:51  -2.24   +inf  -568.070805    3      1      
iter:   2  23:39:33  -0.56  -1.91  -865.270729    3      1      
iter:   3  23:42:11  -1.73  -1.00  -636.285941    36     1      
iter:   4  23:44:51  -1.79  -1.33  -589.708411    3      1      
iter:   5  23:47:31  -1.78  -1.61  -570.123478    38     1      
iter:   6  23:50:11  -1.81  -1.85  -564.960006    3      1      
iter:   7  23:52:52  -1.25  -2.38  -600.238781    33     1      
iter:   8  23:55:32  -1.58  -1.45  -595.581463    3      1      
iter:   9  23:58:14  -2.14  -1.49  -581.194287    30     1      
iter:  10  00:00:55  -2.52  -1.55  -578.091603    3      1      
iter:  11  00:03:36  -2.54  -1.57  -570.092701    3      1      
iter:  12  00:06:17  -1.34  -1.76  -631.731094    32     1      
iter:  13  00:08:58  -1.72  -1.40  -566.334277    37     1      
iter:  14  00:11:40  -2.49  -2.16  -567.165566    3      1      
iter:  15  00:14:20  -2.91  -1.96  -565.816465    3      1      
iter:  16  00:17:01  -2.76  -2.17  -566.025058    3      1      
iter:  17  00:19:42  -2.50  -2.11  -566.284633    3      1      
iter:  18  00:22:24  -2.88  -2.02  -566.187598    3      1      
iter:  19  00:25:06  -3.06  -2.01  -564.787227    3      1      
iter:  20  00:27:47  -3.21  -2.66  -565.079199    3      1      
iter:  21  00:30:29  -3.80  -2.32  -564.870779    3      1      
iter:  22  00:33:11  -3.89  -2.49  -564.739470    3      1      
iter:  23  00:35:51  -3.57  -2.64  -564.715032    3      1      
iter:  24  00:38:33  -3.96  -2.72  -564.643482    3      1      
iter:  25  00:41:15  -4.36  -3.17  -564.672674    3      1      
iter:  26  00:43:56  -4.44  -2.79  -564.642095    3      1      
iter:  27  00:46:38  -4.25  -3.15  -564.671486    3      1      
iter:  28  00:49:19  -3.94  -2.85  -564.827755    3      1      
iter:  29  00:52:00  -3.96  -2.48  -564.705844    3      1      
iter:  30  00:54:40  -4.04  -2.70  -564.673855    2      1      
iter:  31  00:57:22  -3.99  -2.86  -564.700708    3      1      
iter:  32  01:00:03  -4.33  -2.68  -564.669398    3      1      
iter:  33  01:02:45  -4.29  -2.80  -564.673782    3      1      
iter:  34  01:05:26  -4.42  -2.83  -564.635755    3      1      
iter:  35  01:08:08  -4.85  -3.24  -564.631823    3      1      
iter:  36  01:10:48  -5.01  -3.31  -564.630901    2      1      
iter:  37  01:13:29  -5.01  -3.39  -564.632851    2      1      
iter:  38  01:16:10  -5.04  -3.33  -564.637017    2      1      
iter:  39  01:18:52  -5.08  -3.24  -564.631893    2      1      
iter:  40  01:21:33  -4.27  -3.29  -564.718540    2      1      
iter:  41  01:24:12  -4.48  -2.64  -564.641050    2      1      
iter:  42  01:26:53  -4.61  -3.05  -564.629882    3      1      
iter:  43  01:29:35  -5.21  -3.26  -564.625493    3      1      
iter:  44  01:32:16  -5.05  -3.56  -564.632408    2      1      
iter:  45  01:34:56  -5.53  -3.31  -564.627768    2      1      
iter:  46  01:37:35  -5.96  -3.52  -564.626341    2      1      
iter:  47  01:40:15  -5.38  -3.65  -564.630698    3      1      
iter:  48  01:42:56  -5.78  -3.19  -564.628198    2      1      
iter:  49  01:45:37  -5.40  -3.30  -564.627595    3      1      
iter:  50  01:48:18  -5.21  -3.63  -564.630580    2      1      
iter:  51  01:50:59  -5.51  -3.29  -564.631150    3      1      
iter:  52  01:53:40  -5.20  -3.33  -564.629662    2      1      
iter:  53  01:56:21  -5.51  -3.15  -564.624878    2      1      
iter:  54  01:59:03  -6.08  -3.58  -564.625120    2      1      
iter:  55  02:01:43  -5.78  -3.48  -564.624023    2      1      
iter:  56  02:04:24  -5.89  -3.81  -564.625657    2      1      
iter:  57  02:07:06  -6.15  -3.72  -564.624295    2      1      
iter:  58  02:09:47  -6.05  -3.84  -564.624227    3      1      
iter:  59  02:12:28  -6.12  -3.76  -564.624565    2      1      
iter:  60  02:15:10  -6.39  -3.54  -564.624083    2      1      
iter:  61  02:17:52  -6.23  -3.82  -564.624498    2      1      
iter:  62  02:20:33  -6.30  -4.05  -564.624303    2      1      
iter:  63  02:23:15  -6.72  -3.96  -564.624718    2      1      
iter:  64  02:25:56  -6.32  -3.93  -564.624050    2      1      
iter:  65  02:28:38  -6.06  -3.64  -564.624270    2      1      
iter:  66  02:31:19  -6.11  -3.53  -564.623821    2      1      
iter:  67  02:34:00  -6.02  -3.97  -564.625144    2      1      
iter:  68  02:36:42  -6.29  -3.71  -564.624696    2      1      
iter:  69  02:39:24  -6.79  -3.85  -564.624551    2      1      
iter:  70  02:42:06  -7.15  -3.90  -564.624031    2      1      
iter:  71  02:44:48  -6.37  -4.15  -564.625114    2      1      
iter:  72  02:47:31  -6.50  -3.87  -564.623830    2      1      
iter:  73  02:50:13  -6.71  -4.61  -564.623911    2      1      
iter:  74  02:52:56  -7.19  -4.29  -564.624010    2      1      
iter:  75  02:55:37  -7.27  -4.25  -564.624117    2      1      
iter:  76  02:58:08  -7.22  -4.09  -564.623795    2      1      
iter:  77  03:00:39  -7.35  -4.40  -564.623935    2      1      
iter:  78  03:03:11  -7.07  -4.48  -564.623599    2      1      
iter:  79  03:05:42  -7.23  -4.13  -564.623966    2      1      
iter:  80  03:08:14  -7.61  -4.50  -564.623910    2      1      

Converged after 80 iterations.

Dipole moment: (-45.173267, -29.220626, -0.494958) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +338.845460
Potential:     -464.591451
External:        +0.000000
XC:            -465.590713
Entropy (-ST):   -3.131822
Local:          +28.278705
--------------------------
Free energy:   -566.189821
Extrapolated:  -564.623910

Fermi level: -6.53422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.58343    0.13791
  0   331     -6.54326    0.11613
  0   332     -6.50418    0.09455
  0   333     -6.50050    0.09255

  1   330     -6.60766    0.30035
  1   331     -6.56669    0.25799
  1   332     -6.55299    0.24302
  1   333     -6.53421    0.22221



Forces in eV/Ang:
  0 O    -0.00000    0.00509    1.74093
  1 Mn    0.00000   -0.04784   -2.42401
  2 Mn   -0.00000    0.00219    2.76181
  3 O    -0.92419   -0.00152   -1.01063
  4 O     0.92419   -0.00152   -1.01063
  5 O     0.00000   -0.02710    0.28753
  6 O     0.00000   -0.03728   -0.70054
  7 Mn   -0.00000    0.13550    0.13231
  8 Mn   -0.00000    0.09420   -0.56130
  9 O     0.04376   -0.07127   -0.03960
 10 O    -0.04376   -0.07127   -0.03960
 11 O    -0.00000    0.22565    0.27054
 12 O    -0.00000    0.01639    0.13092
 13 Mn    0.00000   -0.12171   -0.04413
 14 Mn   -0.00000    0.05945   -0.00490
 15 O    -0.03694   -0.01619    0.05964
 16 O     0.03694   -0.01619    0.05964
 17 O     0.00000   -0.01064   -0.18933
 18 O    -0.00000    0.06649    0.05728
 19 Mn   -0.00000    0.01253    0.20581
 20 Mn   -0.00000    0.18059    0.25696
 21 O    -0.05485    0.04925   -0.05689
 22 O     0.05485    0.04925   -0.05689
 23 O     0.00000   -0.14010   -0.17181
 24 O     0.00000   -0.01296    1.70341
 25 Mn   -0.00000    0.03090   -2.55146
 26 Mn    0.00000   -0.00076    2.76460
 27 O    -0.92225   -0.00105   -1.01444
 28 O     0.92225   -0.00105   -1.01444
 29 O    -0.00000    0.02234    0.44680
 30 O    -0.00000    0.04575   -0.69337
 31 Mn    0.00000   -0.00522    0.17681
 32 Mn    0.00000   -0.09297   -0.22067
 33 O     0.08198    0.03514   -0.08817
 34 O    -0.08198    0.03514   -0.08817
 35 O     0.00000   -0.23727    0.23575
 36 O     0.00000   -0.08297   -0.13629
 37 Mn    0.00000    0.00197    0.11306
 38 Mn    0.00000   -0.00643   -0.00180
 39 O     0.00011    0.01710   -0.03838
 40 O    -0.00011    0.01710   -0.03838
 41 O     0.00000   -0.04063    0.00234
 42 O    -0.00000    0.00618   -0.06604
 43 Mn    0.00000   -0.10163   -0.02982
 44 Mn    0.00000   -1.05134   -0.59857
 45 O    -0.16720    0.16635    0.52501
 46 O     0.16720    0.16635    0.52501
 47 O     0.00000   -0.03893   -0.00878
 48 O    -0.00000    0.00460    1.66746
 49 Mn   -0.00000    0.00821   -2.44293
 50 Mn    0.00000   -0.00032    2.72693
 51 O    -0.91846    0.00221   -1.01039
 52 O     0.91846    0.00221   -1.01039
 53 O    -0.00000    0.00914    0.41767
 54 O     0.00000   -0.00541   -0.61328
 55 Mn    0.00000   -0.13771    0.18843
 56 Mn   -0.00000    0.05384    0.07044
 57 O     0.02206    0.04440    0.01236
 58 O    -0.02206    0.04440    0.01236
 59 O    -0.00000    0.03193    0.19025
 60 O     0.00000   -0.00050   -0.03295
 61 Mn   -0.00000    0.14574    0.29292
 62 Mn    0.00000   -0.13023   -0.03191
 63 O    -0.01470    0.00952   -0.07135
 64 O     0.01470    0.00952   -0.07135
 65 O    -0.00000    0.02924   -0.03750
 66 O     0.00000   -0.07895    0.04990
 67 Mn   -0.00000    0.12255   -0.11639
 68 Mn    0.00000   -0.02750    0.17671
 69 O    -0.23050   -0.16227    0.81155
 70 O     0.23050   -0.16227    0.81155
 71 O    -0.00000    0.10354   -0.06898
 72 N     0.00000   -0.21666    1.27429
 73 N     0.00000   -0.70439   -0.97309
 74 O    -0.00000    1.78791   -1.90063

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
        O Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.400976   23.403706    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.234673   24.509992    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.348176   23.773928    ( 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  03:14:21  -2.29   +inf  -567.301902    4      1      
iter:   2  03:17:00  -0.49  -1.90  -810.036719    34     1      
iter:   3  03:19:39  -1.17  -1.08  -579.139986    3      1      
iter:   4  03:22:20  -1.47  -1.67  -594.517215    37     1      
iter:   5  03:25:00  -1.80  -1.62  -566.005765    34     1      
iter:   6  03:27:39  -2.18  -2.27  -570.221397    3      1      
iter:   7  03:30:20  -1.39  -1.82  -605.917475    4      1      
iter:   8  03:33:01  -1.75  -1.44  -567.032529    3      1      
iter:   9  03:35:41  -1.86  -2.04  -568.353681    4      1      
iter:  10  03:38:22  -2.48  -1.94  -565.527299    2      1      
iter:  11  03:41:03  -2.90  -2.23  -564.841181    3      1      
iter:  12  03:43:44  -3.43  -2.52  -564.796450    3      1      
iter:  13  03:46:25  -3.68  -2.62  -564.751666    3      1      
iter:  14  03:49:06  -3.62  -2.75  -564.735372    3      1      
iter:  15  03:51:47  -3.42  -2.76  -564.960641    3      1      
iter:  16  03:54:28  -3.44  -2.45  -565.055993    3      1      
iter:  17  03:57:11  -3.41  -2.35  -565.066750    3      1      
iter:  18  03:59:52  -3.16  -2.37  -565.186821    3      1      
iter:  19  04:02:34  -3.37  -2.34  -564.796259    3      1      
iter:  20  04:05:16  -3.58  -2.64  -564.790395    3      1      
iter:  21  04:07:57  -4.28  -2.55  -564.720975    3      1      
iter:  22  04:10:38  -4.65  -2.72  -564.733633    2      1      
iter:  23  04:13:20  -3.61  -2.67  -564.878812    2      1      
iter:  24  04:16:01  -3.50  -2.58  -564.768792    2      1      
iter:  25  04:18:43  -3.48  -2.69  -564.791935    3      1      
iter:  26  04:21:25  -3.65  -2.61  -564.716397    3      1      
iter:  27  04:24:06  -4.02  -2.81  -564.772981    3      1      
iter:  28  04:26:47  -4.46  -2.58  -564.688720    3      1      
iter:  29  04:29:28  -4.47  -2.90  -564.664919    3      1      
iter:  30  04:32:08  -4.55  -3.35  -564.668712    2      1      
iter:  31  04:34:49  -4.77  -3.18  -564.661480    2      1      
iter:  32  04:37:31  -4.40  -3.38  -564.717648    3      1      
iter:  33  04:40:12  -4.69  -2.70  -564.676017    3      1      
iter:  34  04:42:53  -4.59  -2.98  -564.737895    3      1      
iter:  35  04:45:33  -4.69  -2.65  -564.697029    3      1      
iter:  36  04:48:14  -4.14  -2.81  -564.701999    2      1      
iter:  37  04:50:54  -3.95  -2.94  -564.708246    3      1      
iter:  38  04:53:36  -3.95  -2.87  -564.691450    3      1      
iter:  39  04:56:17  -4.09  -2.98  -564.763501    3      1      
iter:  40  04:58:58  -4.41  -2.64  -564.659907    2      1      
iter:  41  05:01:39  -4.21  -3.33  -564.689403    3      1      
iter:  42  05:04:18  -4.50  -2.98  -564.668905    3      1      
iter:  43  05:06:59  -4.71  -3.12  -564.668111    3      1      
iter:  44  05:09:40  -4.33  -3.13  -564.695432    3      1      
iter:  45  05:12:21  -3.75  -2.91  -565.293063    2      1      
iter:  46  05:15:01  -3.87  -2.25  -564.722902    2      1      
iter:  47  05:17:42  -4.31  -2.76  -564.658631    3      1      
iter:  48  05:20:21  -4.58  -3.82  -564.659821    2      1      
iter:  49  05:23:03  -4.84  -3.29  -564.662014    2      1      
iter:  50  05:25:43  -5.09  -3.20  -564.664109    3      1      
iter:  51  05:28:24  -5.06  -3.23  -564.661527    3      1      
iter:  52  05:31:05  -5.28  -3.28  -564.658233    3      1      
iter:  53  05:33:46  -4.32  -3.50  -564.806552    2      1      
iter:  54  05:36:28  -4.42  -2.57  -564.659643    2      1      
iter:  55  05:39:09  -4.98  -3.63  -564.657928    2      1      
iter:  56  05:41:51  -4.96  -3.83  -564.661679    2      1      
iter:  57  05:44:31  -5.50  -3.32  -564.658202    3      1      
iter:  58  05:47:13  -5.19  -3.68  -564.660327    2      1      
iter:  59  05:49:54  -5.55  -3.25  -564.660482    2      1      
iter:  60  05:52:35  -5.34  -3.38  -564.659887    3      1      
iter:  61  05:55:16  -4.83  -3.49  -564.668057    2      1      
iter:  62  05:57:56  -5.11  -3.21  -564.659816    2      1      
iter:  63  06:00:32  -4.90  -3.54  -564.686438    3      1      
iter:  64  06:03:10  -5.12  -2.95  -564.657555    2      1      
iter:  65  06:05:47  -5.04  -3.79  -564.661606    3      1      
iter:  66  06:08:24  -5.15  -3.40  -564.663389    3      1      
iter:  67  06:11:01  -5.59  -3.14  -564.661426    2      1      
iter:  68  06:13:38  -5.08  -3.24  -564.663229    3      1      
iter:  69  06:16:16  -5.13  -3.40  -564.659517    3      1      
iter:  70  06:18:54  -4.77  -3.51  -564.680102    3      1      
iter:  71  06:21:31  -5.11  -2.97  -564.659133    3      1      
iter:  72  06:24:08  -5.74  -3.75  -564.657482    2      1      
iter:  73  06:26:45  -5.55  -4.01  -564.657861    2      1      
iter:  74  06:29:22  -5.62  -3.56  -564.659929    2      1      
iter:  75  06:31:59  -5.67  -3.40  -564.658141    3      1      
iter:  76  06:34:36  -5.88  -3.66  -564.657900    3      1      
iter:  77  06:37:12  -5.58  -3.55  -564.661563    2      1      
iter:  78  06:39:43  -4.95  -3.56  -564.673919    3      1      
iter:  79  06:42:14  -5.22  -3.07  -564.658529    3      1      
iter:  80  06:44:45  -5.39  -3.76  -564.658684    2      1      
iter:  81  06:47:17  -5.64  -3.59  -564.659222    2      1      
iter:  82  06:49:49  -5.32  -3.65  -564.660533    2      1      
iter:  83  06:52:20  -5.73  -3.22  -564.659392    2      1      
iter:  84  06:54:51  -5.92  -3.41  -564.658593    2      1      
iter:  85  06:57:22  -5.32  -3.41  -564.661198    2      1      
iter:  86  06:59:54  -5.67  -3.46  -564.658839    2      1      
iter:  87  07:02:26  -5.49  -3.79  -564.660925    3      1      
iter:  88  07:04:58  -5.83  -3.47  -564.657505    2      1      
iter:  89  07:07:30  -6.46  -4.19  -564.657501    2      1      
iter:  90  07:10:02  -6.53  -4.08  -564.657302    2      1      
iter:  91  07:12:34  -6.43  -4.12  -564.657901    2      1      
iter:  92  07:15:06  -6.24  -4.06  -564.659101    2      1      
iter:  93  07:17:38  -6.63  -3.75  -564.658087    2      1      
iter:  94  07:20:10  -6.37  -3.93  -564.657090    2      1      
iter:  95  07:22:43  -6.93  -3.85  -564.657124    1      1      
iter:  96  07:25:15  -6.92  -4.05  -564.657354    2      1      
iter:  97  07:27:47  -7.19  -4.31  -564.657428    2      1      
iter:  98  07:30:18  -7.35  -4.33  -564.657277    2      1      
iter:  99  07:32:50  -6.65  -4.26  -564.657229    2      1      
iter: 100  07:35:23  -6.53  -3.73  -564.657379    2      1      
iter: 101  07:37:54  -6.51  -3.99  -564.657747    2      1      
iter: 102  07:40:26  -7.07  -4.18  -564.657625    2      1      
iter: 103  07:42:58  -7.28  -4.34  -564.657277    2      1      
iter: 104  07:45:30  -7.55  -4.42  -564.657324    2      1      

Converged after 104 iterations.

Dipole moment: (-45.173605, -29.235320, -0.506417) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +339.849725
Potential:     -465.432914
External:        +0.000000
XC:            -465.789190
Entropy (-ST):   -3.132905
Local:          +28.281508
--------------------------
Free energy:   -566.223776
Extrapolated:  -564.657324

Fermi level: -6.54572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.59589    0.13841
  0   331     -6.55389    0.11565
  0   332     -6.51570    0.09456
  0   333     -6.51106    0.09205

  1   330     -6.61903    0.30022
  1   331     -6.57849    0.25831
  1   332     -6.56508    0.24366
  1   333     -6.54645    0.22303



Forces in eV/Ang:
  0 O    -0.00000    0.00359    1.74596
  1 Mn    0.00000   -0.05000   -2.42032
  2 Mn   -0.00000    0.00061    2.75631
  3 O    -0.92237   -0.00283   -1.00948
  4 O     0.92237   -0.00283   -1.00948
  5 O     0.00000   -0.02831    0.28597
  6 O     0.00000   -0.03742   -0.70028
  7 Mn   -0.00000    0.13474    0.13093
  8 Mn   -0.00000    0.09393   -0.56024
  9 O     0.04353   -0.07164   -0.03983
 10 O    -0.04353   -0.07164   -0.03983
 11 O    -0.00000    0.22595    0.27026
 12 O    -0.00000    0.01461    0.12998
 13 Mn    0.00000   -0.11980   -0.04519
 14 Mn   -0.00000    0.05994   -0.00313
 15 O    -0.03668   -0.01623    0.06070
 16 O     0.03668   -0.01623    0.06070
 17 O     0.00000   -0.00923   -0.18966
 18 O    -0.00000    0.06712    0.05830
 19 Mn   -0.00000    0.01397    0.21767
 20 Mn   -0.00000    0.17802    0.24807
 21 O    -0.06033    0.05606   -0.04879
 22 O     0.06033    0.05606   -0.04879
 23 O     0.00000   -0.14038   -0.17437
 24 O     0.00000   -0.01092    1.70853
 25 Mn   -0.00000    0.03171   -2.54525
 26 Mn   -0.00000    0.00122    2.75926
 27 O    -0.92034   -0.00078   -1.01323
 28 O     0.92034   -0.00078   -1.01323
 29 O    -0.00000    0.02370    0.44505
 30 O    -0.00000    0.04591   -0.69326
 31 Mn    0.00000   -0.00486    0.17535
 32 Mn    0.00000   -0.09223   -0.21968
 33 O     0.08161    0.03532   -0.08855
 34 O    -0.08161    0.03532   -0.08855
 35 O     0.00000   -0.23762    0.23565
 36 O     0.00000   -0.08241   -0.13650
 37 Mn   -0.00000    0.00520    0.11513
 38 Mn    0.00000   -0.00739   -0.00051
 39 O    -0.00072    0.01683   -0.03794
 40 O     0.00072    0.01683   -0.03794
 41 O     0.00000   -0.04188    0.00224
 42 O    -0.00000    0.00577   -0.06402
 43 Mn    0.00000   -0.10350   -0.02044
 44 Mn    0.00000   -1.06945   -0.55756
 45 O    -0.17303    0.16854    0.52691
 46 O     0.17303    0.16854    0.52691
 47 O     0.00000   -0.03848   -0.00576
 48 O    -0.00000    0.00405    1.67201
 49 Mn   -0.00000    0.00963   -2.44002
 50 Mn    0.00000   -0.00074    2.72199
 51 O    -0.91663    0.00324   -1.00919
 52 O     0.91663    0.00324   -1.00919
 53 O    -0.00000    0.00889    0.41654
 54 O     0.00000   -0.00544   -0.61442
 55 Mn    0.00000   -0.13726    0.18716
 56 Mn   -0.00000    0.05349    0.07147
 57 O     0.02189    0.04451    0.01195
 58 O    -0.02189    0.04451    0.01195
 59 O    -0.00000    0.03198    0.19005
 60 O     0.00000    0.00051   -0.03210
 61 Mn   -0.00000    0.14170    0.28713
 62 Mn    0.00000   -0.12977   -0.03149
 63 O    -0.01467    0.00954   -0.07101
 64 O     0.01467    0.00954   -0.07101
 65 O    -0.00000    0.02812   -0.03242
 66 O     0.00000   -0.07820    0.05245
 67 Mn   -0.00000    0.12151   -0.10733
 68 Mn    0.00000   -0.02867    0.17911
 69 O    -0.23168   -0.16670    0.81094
 70 O     0.23168   -0.16670    0.81094
 71 O    -0.00000    0.10381   -0.07550
 72 N     0.00000   -0.12298    0.40156
 73 N     0.00000   -0.84036   -0.12332
 74 O    -0.00000    1.83451   -1.94788

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
        O Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.408129   23.423064    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.205586   24.523991    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.342171   23.767138    ( 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  07:51:40  -2.26   +inf  -565.895965    3      1      
iter:   2  07:54:19  -1.10  -2.10  -703.014890    4      1      
iter:   3  07:56:59  -1.85  -1.21  -574.322266    4      1      
iter:   4  07:59:40  -2.44  -1.71  -569.941289    4      1      
iter:   5  08:02:21  -2.15  -1.78  -565.492525    3      1      
iter:   6  08:05:02  -2.60  -2.21  -565.715466    3      1      
iter:   7  08:07:42  -2.99  -2.13  -564.853818    3      1      
iter:   8  08:10:22  -3.34  -2.58  -564.818291    3      1      
iter:   9  08:13:04  -3.54  -2.59  -564.718557    3      1      
iter:  10  08:15:45  -3.57  -2.97  -564.721257    3      1      
iter:  11  08:18:27  -4.01  -2.97  -564.705150    3      1      
iter:  12  08:21:08  -4.00  -3.07  -564.745814    3      1      
iter:  13  08:23:50  -4.26  -2.82  -564.703223    3      1      
iter:  14  08:26:32  -4.48  -3.06  -564.695759    2      1      
iter:  15  08:29:13  -4.65  -3.46  -564.692206    2      1      
iter:  16  08:31:55  -4.67  -3.47  -564.717585    2      1      
iter:  17  08:34:36  -4.94  -2.86  -564.693914    3      1      
iter:  18  08:37:19  -4.80  -3.35  -564.704756    3      1      
iter:  19  08:40:01  -5.07  -3.02  -564.694067    3      1      
iter:  20  08:42:43  -5.10  -3.41  -564.710491    3      1      
iter:  21  08:45:26  -5.33  -2.96  -564.698467    3      1      
iter:  22  08:48:08  -5.29  -3.09  -564.691592    3      1      
iter:  23  08:50:50  -5.03  -3.59  -564.713309    3      1      
iter:  24  08:53:32  -4.83  -2.90  -564.733960    3      1      
iter:  25  08:56:13  -5.00  -2.76  -564.701007    2      1      
iter:  26  08:58:55  -4.73  -3.13  -564.700554    3      1      
iter:  27  09:01:38  -4.96  -3.18  -564.709356    3      1      
iter:  28  09:04:19  -4.28  -2.95  -564.730749    3      1      
iter:  29  09:07:01  -4.00  -2.85  -564.737801    3      1      
iter:  30  09:09:44  -4.14  -2.89  -564.733892    3      1      
iter:  31  09:12:25  -4.47  -2.87  -564.695901    2      1      
iter:  32  09:15:07  -4.37  -3.25  -564.707990    3      1      
iter:  33  09:17:48  -4.83  -3.05  -564.691662    3      1      
iter:  34  09:20:29  -5.03  -3.53  -564.693182    2      1      
iter:  35  09:23:10  -5.04  -3.28  -564.694460    2      1      
iter:  36  09:25:51  -4.67  -3.33  -564.731430    3      1      
iter:  37  09:28:34  -4.57  -2.89  -564.695868    3      1      
iter:  38  09:31:16  -5.01  -3.24  -564.693654    2      1      
iter:  39  09:33:57  -5.05  -3.34  -564.693146    3      1      
iter:  40  09:36:39  -5.47  -3.28  -564.693488    3      1      
iter:  41  09:39:18  -5.63  -3.26  -564.689582    2      1      
iter:  42  09:42:00  -5.67  -3.75  -564.692470    3      1      
iter:  43  09:44:41  -5.45  -3.29  -564.694391    2      1      
iter:  44  09:47:23  -5.32  -3.51  -564.691525    2      1      
iter:  45  09:50:04  -5.28  -3.54  -564.699628    2      1      
iter:  46  09:52:45  -5.50  -3.06  -564.690472    2      1      
iter:  47  09:55:25  -5.61  -3.54  -564.689924    2      1      
iter:  48  09:58:06  -5.54  -3.70  -564.692937    3      1      
iter:  49  10:00:47  -5.66  -3.28  -564.694801    2      1      
iter:  50  10:03:27  -6.22  -3.15  -564.695052    2      1      
iter:  51  10:06:07  -5.81  -3.15  -564.695095    3      1      
iter:  52  10:08:48  -5.69  -3.24  -564.692080    2      1      
iter:  53  10:11:28  -4.36  -3.39  -564.733600    3      1      
iter:  54  10:14:09  -4.53  -2.87  -564.723198    3      1      
iter:  55  10:16:51  -4.94  -2.91  -564.690362    3      1      
iter:  56  10:19:32  -4.96  -3.85  -564.695104    2      1      
iter:  57  10:22:13  -5.47  -3.20  -564.689655    3      1      
iter:  58  10:24:55  -5.81  -3.75  -564.689617    2      1      
iter:  59  10:27:36  -5.54  -3.68  -564.694249    2      1      
iter:  60  10:30:18  -5.56  -3.17  -564.695426    2      1      
iter:  61  10:33:00  -5.33  -3.15  -564.695833    3      1      
iter:  62  10:35:42  -5.31  -3.26  -564.690283    3      1      
iter:  63  10:38:23  -5.45  -3.78  -564.690935    2      1      
iter:  64  10:41:05  -5.48  -3.74  -564.689706    2      1      
iter:  65  10:43:47  -5.72  -3.68  -564.689989    2      1      
iter:  66  10:46:28  -5.60  -3.55  -564.693574    2      1      
iter:  67  10:49:11  -5.64  -3.41  -564.689720    2      1      
iter:  68  10:51:53  -5.56  -3.63  -564.695042    2      1      
iter:  69  10:54:35  -5.54  -3.40  -564.690214    2      1      
