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

User:   hao@node491.cluster
Date:   Mon May 31 09:45:43 2021
Arch:   x86_64
Pid:    15041
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: 135.28 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

                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.868307   24.304285    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.186355   25.214900    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.643455   23.376050    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:49:16  +0.81   +inf  -627.996399    3      1      
iter:   2  09:52:01  +0.09  -1.08  -699.599808    2      1      
iter:   3  09:54:49  -0.00  -1.05  -927.843926    36     1      
iter:   4  09:57:37  -0.35  -0.93  -860.861086    36     1      
iter:   5  10:00:26  -0.55  -0.95  -778.846171    4      1      
iter:   6  10:03:14  -0.53  -1.13  -673.195693    35     1      
iter:   7  10:06:01  -0.15  -1.20  -674.309602    37     1      
iter:   8  10:08:47  -1.05  -1.18  -589.148169    37     1      
iter:   9  10:11:34  -1.23  -1.33  -580.197624    37     1      
iter:  10  10:14:22  -1.34  -1.38  -606.392319    33     1      
iter:  11  10:17:08  -1.28  -1.26  -579.948565    37     1      
iter:  12  10:19:56  -0.89  -1.40  -596.726729    33     1      
iter:  13  10:22:43  -0.96  -1.35  -606.076491    38     1      
iter:  14  10:25:29  -1.06  -1.41  -574.800157    37     1      
iter:  15  10:28:16  -1.24  -1.52  -594.306476    35     1      
iter:  16  10:31:04  -1.44  -1.44  -571.940747    37     1      
iter:  17  10:33:51  -2.04  -1.55  -568.056283    3      1      
iter:  18  10:36:37  -2.20  -1.64  -567.639292    3      1      
iter:  19  10:39:23  -2.28  -1.65  -573.651304    3      1      
iter:  20  10:42:11  -1.94  -1.57  -571.103293    4      1      
iter:  21  10:44:57  -2.20  -1.62  -568.143226    3      1      
iter:  22  10:47:46  -1.74  -1.74  -571.169521    4      1      
iter:  23  10:50:33  -1.78  -1.78  -579.066037    4      1      
iter:  24  10:53:21  -1.64  -1.62  -578.290544    35     1      
iter:  25  10:56:08  -1.59  -1.66  -584.358007    37     1      
iter:  26  10:58:55  -1.92  -1.56  -569.614381    4      1      
iter:  27  11:01:43  -2.39  -1.87  -568.138617    3      1      
iter:  28  11:04:29  -3.08  -1.97  -567.637531    2      1      
iter:  29  11:07:08  -2.98  -2.06  -568.303611    3      1      
iter:  30  11:09:54  -2.99  -1.97  -568.855761    3      1      
iter:  31  11:12:41  -2.40  -1.94  -570.879956    37     1      
iter:  32  11:15:27  -2.39  -1.84  -568.785278    35     1      
iter:  33  11:18:13  -2.22  -2.01  -570.013698    3      1      
iter:  34  11:21:00  -2.40  -1.91  -568.169685    3      1      
iter:  35  11:23:47  -2.81  -2.10  -569.617704    3      1      
iter:  36  11:26:33  -2.96  -1.92  -568.035736    3      1      
iter:  37  11:29:19  -3.31  -2.10  -568.184802    4      1      
iter:  38  11:32:05  -3.45  -2.11  -567.846668    3      1      
iter:  39  11:34:52  -3.00  -2.18  -568.424601    3      1      
iter:  40  11:37:38  -2.53  -2.14  -568.801229    3      1      
iter:  41  11:40:26  -2.60  -2.12  -570.599443    3      1      
iter:  42  11:43:13  -2.59  -1.91  -568.766072    3      1      
iter:  43  11:45:58  -2.70  -2.09  -568.994838    4      1      
iter:  44  11:48:45  -3.00  -2.08  -567.787340    4      1      
iter:  45  11:51:24  -3.51  -2.34  -567.814138    2      1      
iter:  46  11:54:10  -3.55  -2.34  -567.885453    3      1      
iter:  47  11:56:57  -3.28  -2.36  -568.278577    3      1      
iter:  48  11:59:44  -2.59  -2.25  -573.775290    4      1      
iter:  49  12:02:29  -2.43  -1.80  -571.026644    3      1      
iter:  50  12:05:16  -2.53  -1.98  -568.093808    37     1      
iter:  51  12:08:03  -3.17  -2.32  -567.886766    3      1      
iter:  52  12:10:49  -3.70  -2.50  -567.839129    3      1      
iter:  53  12:13:37  -4.09  -2.54  -567.874701    2      1      
iter:  54  12:16:24  -3.62  -2.55  -568.075014    3      1      
iter:  55  12:19:10  -2.93  -2.48  -570.723957    3      1      
iter:  56  12:21:57  -2.79  -1.91  -568.026867    3      1      
iter:  57  12:24:33  -3.42  -2.49  -567.897404    3      1      
iter:  58  12:27:10  -3.70  -2.65  -567.855950    3      1      
iter:  59  12:29:54  -4.42  -2.72  -567.816099    3      1      
iter:  60  12:32:41  -4.61  -2.87  -567.817077    3      1      
iter:  61  12:35:27  -3.35  -2.88  -569.705041    3      1      
iter:  62  12:38:15  -3.33  -2.01  -567.819301    3      1      
iter:  63  12:41:01  -3.93  -2.90  -567.829859    3      1      
iter:  64  12:43:48  -4.01  -2.81  -567.835689    3      1      
iter:  65  12:46:34  -4.35  -2.87  -567.813853    2      1      
iter:  66  12:49:20  -4.74  -2.97  -567.814967    3      1      
iter:  67  12:52:06  -4.58  -3.00  -567.818760    3      1      
iter:  68  12:54:52  -3.82  -3.06  -568.161331    3      1      
iter:  69  12:57:38  -3.86  -2.37  -567.825581    3      1      
iter:  70  13:00:25  -4.17  -2.90  -567.831651    3      1      
iter:  71  13:03:12  -4.52  -2.96  -567.811674    3      1      
iter:  72  13:05:51  -5.11  -3.12  -567.805531    2      1      
iter:  73  13:08:37  -5.67  -3.24  -567.806002    2      1      
iter:  74  13:11:24  -5.09  -3.25  -567.812653    2      1      
iter:  75  13:14:11  -4.30  -3.24  -567.917853    3      1      
iter:  76  13:16:57  -4.32  -2.65  -567.823720    2      1      
iter:  77  13:19:44  -4.68  -3.00  -567.808777    2      1      
iter:  78  13:22:30  -4.66  -3.31  -567.818460    3      1      
iter:  79  13:25:17  -5.05  -3.13  -567.806359    3      1      
iter:  80  13:28:03  -5.47  -3.44  -567.808436    2      1      
iter:  81  13:30:50  -5.90  -3.45  -567.806156    2      1      
iter:  82  13:33:36  -5.84  -3.52  -567.807307    2      1      
iter:  83  13:36:21  -5.64  -3.49  -567.812707    2      1      
iter:  84  13:39:01  -4.98  -3.23  -567.812419    2      1      
iter:  85  13:41:48  -5.18  -3.19  -567.807072    3      1      
iter:  86  13:44:34  -5.74  -3.51  -567.805348    2      1      
iter:  87  13:47:21  -6.19  -3.59  -567.806110    2      1      
iter:  88  13:50:07  -6.65  -3.66  -567.806009    2      1      
iter:  89  13:52:53  -6.27  -3.67  -567.807061    2      1      
iter:  90  13:55:39  -5.68  -3.48  -567.809557    3      1      
iter:  91  13:58:27  -5.52  -3.47  -567.807353    2      1      
iter:  92  14:01:14  -5.67  -3.38  -567.807670    2      1      
iter:  93  14:04:01  -5.73  -3.65  -567.805558    2      1      
iter:  94  14:06:47  -6.13  -3.66  -567.805551    2      1      
iter:  95  14:09:34  -6.58  -3.74  -567.806304    2      1      
iter:  96  14:12:21  -6.48  -3.68  -567.805892    2      1      
iter:  97  14:15:06  -5.89  -3.73  -567.808337    2      1      
iter:  98  14:17:45  -5.98  -3.44  -567.805490    2      1      
iter:  99  14:20:30  -5.80  -3.81  -567.807681    2      1      
iter: 100  14:23:17  -5.95  -3.69  -567.807076    2      1      
iter: 101  14:26:03  -6.27  -3.75  -567.806221    2      1      
iter: 102  14:28:50  -6.70  -3.72  -567.806329    2      1      
iter: 103  14:31:35  -6.13  -3.87  -567.806737    2      1      
iter: 104  14:34:23  -6.26  -3.59  -567.806174    2      1      
iter: 105  14:37:09  -6.53  -3.97  -567.805879    2      1      
iter: 106  14:39:56  -6.59  -3.92  -567.805968    2      1      
iter: 107  14:42:42  -6.57  -3.91  -567.806399    2      1      
iter: 108  14:45:28  -7.06  -3.90  -567.806041    2      1      
iter: 109  14:48:14  -6.42  -4.06  -567.807141    2      1      
iter: 110  14:51:00  -6.55  -3.68  -567.805834    2      1      
iter: 111  14:53:46  -6.95  -4.06  -567.806271    2      1      
iter: 112  14:56:32  -7.04  -4.04  -567.806217    2      1      
iter: 113  14:59:10  -6.78  -4.00  -567.805868    2      1      
iter: 114  15:01:55  -7.11  -4.02  -567.806068    2      1      
iter: 115  15:04:41  -6.74  -4.13  -567.806203    2      1      
iter: 116  15:07:28  -6.81  -3.86  -567.806303    2      1      
iter: 117  15:10:14  -7.10  -4.10  -567.805916    2      1      
iter: 118  15:13:00  -7.24  -4.11  -567.806043    2      1      
iter: 119  15:15:46  -6.92  -4.08  -567.806377    2      1      
iter: 120  15:18:32  -6.97  -4.05  -567.806002    2      1      
iter: 121  15:21:18  -6.97  -4.16  -567.806255    2      1      
iter: 122  15:24:03  -6.81  -4.06  -567.805823    2      1      
iter: 123  15:26:49  -6.91  -4.09  -567.806303    2      1      
iter: 124  15:29:36  -6.94  -4.12  -567.806142    2      1      
iter: 125  15:32:22  -6.81  -4.03  -567.805941    2      1      
iter: 126  15:35:08  -6.78  -4.12  -567.806186    2      1      
iter: 127  15:37:49  -7.22  -4.18  -567.806057    2      1      
iter: 128  15:40:34  -6.88  -4.31  -567.806460    2      1      
iter: 129  15:43:20  -6.93  -4.10  -567.805956    2      1      
iter: 130  15:46:07  -7.02  -4.25  -567.806302    2      1      
iter: 131  15:48:52  -7.11  -4.09  -567.806234    2      1      
iter: 132  15:51:39  -6.91  -4.34  -567.805984    2      1      
iter: 133  15:54:24  -7.37  -4.24  -567.806075    2      1      
iter: 134  15:57:11  -7.23  -4.56  -567.805917    2      1      
iter: 135  15:59:57  -7.41  -4.31  -567.806181    2      1      

Converged after 135 iterations.

Dipole moment: (-45.143892, -28.847091, 0.780461) |e|*Ang

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

Kinetic:       +351.389724
Potential:     -473.026224
External:        +0.000000
XC:            -472.999906
Entropy (-ST):   -3.011801
Local:          +28.336125
--------------------------
Free energy:   -569.312081
Extrapolated:  -567.806181

Fermi level: -5.24014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.27717    0.13145
  0   331     -5.23683    0.10928
  0   332     -5.22289    0.10155
  0   333     -5.21012    0.09456

  1   330     -5.31107    0.29789
  1   331     -5.27121    0.25647
  1   332     -5.25094    0.23422
  1   333     -5.23882    0.22076



Forces in eV/Ang:
  0 O    -0.00000    0.00410    1.69126
  1 Mn    0.00000   -0.04888   -2.37712
  2 Mn   -0.00000    0.00095    2.78093
  3 O    -0.92008   -0.00271   -1.02036
  4 O     0.92008   -0.00271   -1.02036
  5 O     0.00000   -0.02689    0.28067
  6 O     0.00000   -0.03766   -0.69462
  7 Mn   -0.00000    0.13644    0.13107
  8 Mn   -0.00000    0.09338   -0.57081
  9 O     0.04218   -0.07107   -0.03885
 10 O    -0.04218   -0.07107   -0.03885
 11 O    -0.00000    0.22636    0.27274
 12 O    -0.00000    0.04495    0.16809
 13 Mn    0.00000   -0.15330   -0.02862
 14 Mn   -0.00000    0.04670   -0.02209
 15 O    -0.03455   -0.01370    0.05754
 16 O     0.03455   -0.01370    0.05754
 17 O     0.00000   -0.04553   -0.23160
 18 O    -0.00000    0.08889    0.13303
 19 Mn    0.00000   -0.12832   -0.19791
 20 Mn   -0.00000    0.13822   -0.45689
 21 O    -0.10755    0.16358    0.15302
 22 O     0.10755    0.16358    0.15302
 23 O     0.00000   -0.09755    0.20851
 24 O     0.00000   -0.01049    1.65767
 25 Mn   -0.00000    0.02657   -2.50501
 26 Mn   -0.00000    0.00078    2.78293
 27 O    -0.91794   -0.00071   -1.02419
 28 O     0.91794   -0.00071   -1.02419
 29 O    -0.00000    0.02330    0.43798
 30 O    -0.00000    0.04672   -0.68687
 31 Mn    0.00000   -0.00636    0.17200
 32 Mn    0.00000   -0.09022   -0.22150
 33 O     0.08079    0.03472   -0.08842
 34 O    -0.08079    0.03472   -0.08842
 35 O     0.00000   -0.23617    0.23789
 36 O     0.00000   -0.11931   -0.12805
 37 Mn    0.00000   -0.01374    0.07857
 38 Mn    0.00000    0.00567   -0.01295
 39 O     0.00999    0.01414   -0.03319
 40 O    -0.00999    0.01414   -0.03319
 41 O     0.00000   -0.15714    0.27945
 42 O     0.00000   -0.02508    0.01436
 43 Mn    0.00000   -0.22553   -0.56890
 44 Mn   -0.00000    0.04412   -3.01200
 45 O    -0.09675   -0.01020    1.02739
 46 O     0.09675   -0.01020    1.02739
 47 O     0.00000   -0.08518    0.47831
 48 O    -0.00000    0.00320    1.61835
 49 Mn   -0.00000    0.01416   -2.40239
 50 Mn    0.00000   -0.00072    2.74613
 51 O    -0.91451    0.00299   -1.02008
 52 O     0.91451    0.00299   -1.02008
 53 O    -0.00000    0.00736    0.40566
 54 O     0.00000   -0.00520   -0.60776
 55 Mn    0.00000   -0.13967    0.18841
 56 Mn   -0.00000    0.05375    0.06522
 57 O     0.01936    0.04547    0.01284
 58 O    -0.01936    0.04547    0.01284
 59 O    -0.00000    0.03226    0.18549
 60 O     0.00000   -0.04579   -0.04487
 61 Mn   -0.00000    0.31520    0.38589
 62 Mn    0.00000   -0.13457   -0.02688
 63 O    -0.01224    0.01106   -0.07134
 64 O     0.01224    0.01106   -0.07134
 65 O    -0.00000    0.01252   -0.06681
 66 O     0.00000   -0.06731    0.09126
 67 Mn   -0.00000    0.38096   -0.57940
 68 Mn    0.00000   -0.23497    0.09250
 69 O    -0.17051   -0.00866    0.81411
 70 O     0.17051   -0.00866    0.81411
 71 O    -0.00000    0.08067    0.32018
 72 N     0.00000   -0.02574    0.23607
 73 N    -0.00000    0.09289   -0.32725
 74 O     0.00000   -0.12682    0.01503

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.868596   24.308153    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.188726   25.210946    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.641891   23.376481    ( 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  16:09:05  -3.37   +inf  -568.322888    4      1      
iter:   2  16:11:52  -1.62  -2.31  -634.474618    4      1      
iter:   3  16:14:33  -2.15  -1.37  -570.448774    3      1      
iter:   4  16:17:20  -2.55  -2.05  -568.101447    3      1      
iter:   5  16:20:06  -2.82  -2.47  -567.898419    3      1      
iter:   6  16:22:53  -3.17  -2.71  -567.822795    3      1      
iter:   7  16:25:40  -3.48  -3.13  -567.852577    2      1      
iter:   8  16:28:26  -3.92  -2.89  -567.815215    3      1      
iter:   9  16:31:12  -4.06  -3.30  -567.824043    3      1      
iter:  10  16:33:59  -4.20  -3.19  -567.811300    3      1      
iter:  11  16:36:45  -4.17  -3.51  -567.836215    3      1      
iter:  12  16:39:34  -4.41  -2.91  -567.819542    3      1      
iter:  13  16:42:21  -4.24  -3.14  -567.849931    3      1      
iter:  14  16:45:08  -4.55  -2.88  -567.811070    2      1      
iter:  15  16:47:56  -4.81  -3.35  -567.813108    2      1      
iter:  16  16:50:42  -5.22  -3.19  -567.809244    2      1      
iter:  17  16:53:30  -4.79  -3.50  -567.817837    3      1      
iter:  18  16:56:11  -4.86  -3.24  -567.806755    3      1      
iter:  19  16:58:57  -4.79  -3.48  -567.805666    3      1      
iter:  20  17:01:43  -5.38  -3.96  -567.805885    2      1      
iter:  21  17:04:30  -5.25  -3.78  -567.809946    2      1      
iter:  22  17:07:17  -5.44  -3.34  -567.805811    2      1      
iter:  23  17:10:03  -5.67  -3.84  -567.805426    2      1      
iter:  24  17:12:50  -5.74  -3.98  -567.806171    2      1      
iter:  25  17:15:37  -5.89  -3.94  -567.806082    2      1      
iter:  26  17:18:24  -5.87  -3.85  -567.805781    2      1      
iter:  27  17:21:10  -5.96  -3.91  -567.806172    2      1      
iter:  28  17:23:56  -5.98  -3.64  -567.806284    2      1      
iter:  29  17:26:43  -6.20  -3.86  -567.805425    2      1      
iter:  30  17:29:29  -6.43  -4.06  -567.805971    2      1      
iter:  31  17:32:16  -6.56  -4.22  -567.805454    2      1      
iter:  32  17:34:53  -6.60  -4.27  -567.805431    2      1      
iter:  33  17:37:30  -6.47  -4.20  -567.805954    2      1      
iter:  34  17:40:15  -6.40  -3.86  -567.805699    2      1      
iter:  35  17:43:01  -6.46  -3.89  -567.805962    2      1      
iter:  36  17:45:49  -6.67  -4.11  -567.805321    2      1      
iter:  37  17:48:37  -6.88  -4.25  -567.805639    2      1      
iter:  38  17:51:24  -7.00  -4.36  -567.805578    2      1      
iter:  39  17:54:11  -6.94  -4.37  -567.805654    2      1      
iter:  40  17:56:58  -6.74  -4.04  -567.805842    2      1      
iter:  41  17:59:46  -6.74  -4.00  -567.805314    2      1      
iter:  42  18:02:33  -6.86  -4.18  -567.805787    2      1      
iter:  43  18:05:20  -6.97  -4.35  -567.805464    2      1      
iter:  44  18:08:05  -7.24  -4.31  -567.805526    2      1      
iter:  45  18:10:52  -7.21  -4.46  -567.805547    2      1      
iter:  46  18:13:38  -7.16  -4.29  -567.805503    2      1      
iter:  47  18:16:25  -7.08  -4.11  -567.805716    2      1      
iter:  48  18:19:08  -7.18  -4.33  -567.805363    2      1      
iter:  49  18:21:44  -7.11  -4.41  -567.805624    2      1      
iter:  50  18:24:24  -7.26  -4.35  -567.805519    2      1      
iter:  51  18:27:11  -7.40  -4.44  -567.805546    2      1      

Converged after 51 iterations.

Dipole moment: (-45.143921, -28.849104, 0.787449) |e|*Ang

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

Kinetic:       +352.202941
Potential:     -473.594322
External:        +0.000000
XC:            -473.226080
Entropy (-ST):   -3.011879
Local:          +28.317854
--------------------------
Free energy:   -569.311485
Extrapolated:  -567.805546

Fermi level: -5.23329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.27056    0.13158
  0   331     -5.23022    0.10941
  0   332     -5.21644    0.10177
  0   333     -5.20325    0.09454

  1   330     -5.30446    0.29813
  1   331     -5.26447    0.25659
  1   332     -5.24390    0.23400
  1   333     -5.23190    0.22067



Forces in eV/Ang:
  0 O    -0.00000    0.00458    1.69166
  1 Mn    0.00000   -0.04849   -2.37845
  2 Mn   -0.00000    0.00141    2.78302
  3 O    -0.92112   -0.00247   -1.02036
  4 O     0.92112   -0.00247   -1.02036
  5 O     0.00000   -0.02659    0.27980
  6 O     0.00000   -0.03754   -0.69728
  7 Mn   -0.00000    0.13664    0.13138
  8 Mn   -0.00000    0.09328   -0.57148
  9 O     0.04354   -0.07095   -0.03922
 10 O    -0.04354   -0.07095   -0.03922
 11 O    -0.00000    0.22618    0.27265
 12 O    -0.00000    0.04545    0.16894
 13 Mn    0.00000   -0.15480   -0.02876
 14 Mn   -0.00000    0.04631   -0.02257
 15 O    -0.03519   -0.01414    0.05685
 16 O     0.03519   -0.01414    0.05685
 17 O     0.00000   -0.04585   -0.23208
 18 O    -0.00000    0.08855    0.13337
 19 Mn    0.00000   -0.13018   -0.20723
 20 Mn   -0.00000    0.13850   -0.46175
 21 O    -0.10713    0.16374    0.15075
 22 O     0.10713    0.16374    0.15075
 23 O     0.00000   -0.09819    0.20633
 24 O     0.00000   -0.01094    1.65806
 25 Mn   -0.00000    0.02659   -2.50763
 26 Mn   -0.00000    0.00041    2.78514
 27 O    -0.91911   -0.00066   -1.02438
 28 O     0.91911   -0.00066   -1.02438
 29 O    -0.00000    0.02298    0.43704
 30 O    -0.00000    0.04654   -0.68958
 31 Mn    0.00000   -0.00645    0.17218
 32 Mn    0.00000   -0.09017   -0.22225
 33 O     0.08212    0.03472   -0.08885
 34 O    -0.08212    0.03472   -0.08885
 35 O     0.00000   -0.23600    0.23792
 36 O     0.00000   -0.11913   -0.12759
 37 Mn    0.00000   -0.01375    0.07856
 38 Mn    0.00000    0.00588   -0.01350
 39 O     0.00951    0.01406   -0.03384
 40 O    -0.00951    0.01406   -0.03384
 41 O     0.00000   -0.15468    0.28323
 42 O     0.00000   -0.02491    0.01419
 43 Mn    0.00000   -0.22484   -0.57790
 44 Mn   -0.00000    0.04230   -3.01513
 45 O    -0.09482   -0.01349    1.02568
 46 O     0.09482   -0.01349    1.02568
 47 O     0.00000   -0.08532    0.47404
 48 O    -0.00000    0.00316    1.61914
 49 Mn   -0.00000    0.01376   -2.40389
 50 Mn    0.00000   -0.00081    2.74794
 51 O    -0.91556    0.00270   -1.02014
 52 O     0.91556    0.00270   -1.02014
 53 O    -0.00000    0.00737    0.40460
 54 O     0.00000   -0.00521   -0.60998
 55 Mn    0.00000   -0.13980    0.18863
 56 Mn   -0.00000    0.05385    0.06438
 57 O     0.02071    0.04534    0.01249
 58 O    -0.02071    0.04534    0.01249
 59 O    -0.00000    0.03224    0.18558
 60 O     0.00000   -0.04572   -0.04468
 61 Mn   -0.00000    0.31712    0.38593
 62 Mn    0.00000   -0.13407   -0.02737
 63 O    -0.01269    0.01137   -0.07201
 64 O     0.01269    0.01137   -0.07201
 65 O    -0.00000    0.01265   -0.06774
 66 O     0.00000   -0.06726    0.09070
 67 Mn   -0.00000    0.38280   -0.58682
 68 Mn    0.00000   -0.23565    0.08869
 69 O    -0.16813   -0.00578    0.81309
 70 O     0.16813   -0.00578    0.81309
 71 O    -0.00000    0.08128    0.31600
 72 N    -0.00000    0.42856   -0.48813
 73 N     0.00000   -0.36527    0.31108
 74 O     0.00000   -0.12382    0.06265

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.870885   24.306751    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.187865   25.212007    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.641156   23.376932    ( 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  19:49:39  -3.25   +inf  -569.888257    3      1      
iter:   2  19:52:26  -0.90  -2.04  -763.266210    35     1      
iter:   3  19:55:13  -1.93  -1.08  -610.491390    3      1      
iter:   4  19:57:52  -1.80  -1.48  -575.115646    4      1      
iter:   5  20:00:37  -2.00  -1.85  -569.550305    37     1      
iter:   6  20:03:23  -2.34  -2.08  -568.073266    3      1      
iter:   7  20:06:09  -2.04  -2.49  -571.410915    3      1      
iter:   8  20:08:56  -2.68  -1.92  -568.180438    3      1      
iter:   9  20:11:42  -3.04  -2.40  -567.870919    3      1      
iter:  10  20:14:30  -3.38  -2.74  -567.859747    3      1      
iter:  11  20:17:17  -3.55  -2.85  -567.884989    3      1      
iter:  12  20:20:04  -3.67  -2.81  -567.865392    3      1      
iter:  13  20:22:52  -4.03  -2.79  -567.817785    3      1      
iter:  14  20:25:40  -4.39  -3.31  -567.814656    2      1      
iter:  15  20:28:28  -4.58  -3.37  -567.812543    2      1      
iter:  16  20:31:15  -4.68  -3.55  -567.811123    2      1      
iter:  17  20:34:02  -4.96  -3.39  -567.810020    2      1      
iter:  18  20:36:47  -4.98  -3.66  -567.811902    2      1      
iter:  19  20:39:35  -4.81  -3.34  -567.816982    2      1      
iter:  20  20:42:22  -5.11  -3.17  -567.809783    3      1      
iter:  21  20:45:01  -5.66  -3.54  -567.808004    2      1      
iter:  22  20:47:48  -5.57  -3.75  -567.809949    2      1      
iter:  23  20:50:37  -5.98  -3.77  -567.808319    2      1      
iter:  24  20:53:24  -5.94  -3.84  -567.807337    2      1      
iter:  25  20:56:12  -5.78  -3.91  -567.809706    2      1      
iter:  26  20:58:58  -5.56  -3.64  -567.808215    2      1      
iter:  27  21:01:45  -5.86  -3.71  -567.808606    2      1      
iter:  28  21:04:32  -5.95  -3.80  -567.807923    2      1      
iter:  29  21:07:19  -5.99  -3.60  -567.808180    2      1      
iter:  30  21:10:05  -6.11  -3.92  -567.808447    2      1      
iter:  31  21:12:52  -6.35  -3.82  -567.807588    2      1      
iter:  32  21:15:38  -6.22  -4.03  -567.808318    2      1      
iter:  33  21:18:26  -6.08  -3.91  -567.807132    2      1      
iter:  34  21:21:13  -6.31  -4.00  -567.807883    2      1      
iter:  35  21:24:00  -6.27  -3.97  -567.807854    2      1      
iter:  36  21:26:47  -6.25  -3.66  -567.806885    2      1      
iter:  37  21:29:33  -6.50  -4.01  -567.807395    2      1      
iter:  38  21:32:16  -6.68  -4.01  -567.807000    2      1      
iter:  39  21:35:00  -6.43  -3.92  -567.807627    2      1      
iter:  40  21:37:45  -6.77  -4.10  -567.807060    2      1      
iter:  41  21:40:33  -5.89  -4.08  -567.811041    2      1      
iter:  42  21:43:20  -5.91  -3.43  -567.807514    2      1      
iter:  43  21:46:08  -6.32  -3.98  -567.806911    2      1      
iter:  44  21:48:56  -6.85  -4.08  -567.807183    2      1      
iter:  45  21:51:42  -7.14  -4.35  -567.806935    2      1      
iter:  46  21:54:31  -7.84  -4.30  -567.807003    2      1      

Converged after 46 iterations.

Dipole moment: (-45.144290, -28.846015, 0.782362) |e|*Ang

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

Kinetic:       +352.201638
Potential:     -473.631922
External:        +0.000000
XC:            -473.193020
Entropy (-ST):   -3.011941
Local:          +28.322270
--------------------------
Free energy:   -569.312974
Extrapolated:  -567.807003

Fermi level: -5.23881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.27589    0.13148
  0   331     -5.23556    0.10931
  0   332     -5.22164    0.10160
  0   333     -5.20880    0.09456

  1   330     -5.30994    0.29808
  1   331     -5.26986    0.25645
  1   332     -5.24958    0.23418
  1   333     -5.23744    0.22069



Forces in eV/Ang:
  0 O    -0.00000    0.00519    1.69500
  1 Mn    0.00000   -0.04808   -2.37183
  2 Mn   -0.00000    0.00195    2.77999
  3 O    -0.92065   -0.00211   -1.01984
  4 O     0.92065   -0.00211   -1.01984
  5 O     0.00000   -0.02662    0.28076
  6 O     0.00000   -0.03723   -0.69460
  7 Mn   -0.00000    0.13695    0.13192
  8 Mn   -0.00000    0.09391   -0.57151
  9 O     0.04275   -0.07087   -0.03856
 10 O    -0.04275   -0.07087   -0.03856
 11 O    -0.00000    0.22660    0.27221
 12 O    -0.00000    0.04503    0.16856
 13 Mn    0.00000   -0.15225   -0.02955
 14 Mn   -0.00000    0.04783   -0.02226
 15 O    -0.03473   -0.01399    0.05705
 16 O     0.03473   -0.01399    0.05705
 17 O     0.00000   -0.04691   -0.23134
 18 O    -0.00000    0.08941    0.13371
 19 Mn    0.00000   -0.12927   -0.20439
 20 Mn   -0.00000    0.13837   -0.45556
 21 O    -0.10690    0.16361    0.14924
 22 O     0.10690    0.16361    0.14924
 23 O     0.00000   -0.09689    0.20921
 24 O     0.00000   -0.01150    1.66183
 25 Mn   -0.00000    0.02690   -2.50213
 26 Mn    0.00000   -0.00003    2.78211
 27 O    -0.91845   -0.00061   -1.02375
 28 O     0.91845   -0.00061   -1.02375
 29 O    -0.00000    0.02316    0.43796
 30 O    -0.00000    0.04619   -0.68706
 31 Mn    0.00000   -0.00624    0.17292
 32 Mn    0.00000   -0.09068   -0.22245
 33 O     0.08124    0.03489   -0.08836
 34 O    -0.08124    0.03489   -0.08836
 35 O     0.00000   -0.23617    0.23794
 36 O     0.00000   -0.11767   -0.12777
 37 Mn    0.00000   -0.01314    0.07928
 38 Mn    0.00000    0.00387   -0.01343
 39 O     0.00930    0.01427   -0.03439
 40 O    -0.00930    0.01427   -0.03439
 41 O     0.00000   -0.15256    0.28930
 42 O     0.00000   -0.02480    0.01474
 43 Mn    0.00000   -0.22567   -0.57398
 44 Mn   -0.00000    0.04174   -3.01709
 45 O    -0.09475   -0.00959    1.02653
 46 O     0.09475   -0.00959    1.02653
 47 O     0.00000   -0.08509    0.48021
 48 O    -0.00000    0.00310    1.62342
 49 Mn   -0.00000    0.01303   -2.39749
 50 Mn    0.00000   -0.00090    2.74452
 51 O    -0.91507    0.00221   -1.01967
 52 O     0.91507    0.00221   -1.01967
 53 O    -0.00000    0.00743    0.40594
 54 O     0.00000   -0.00533   -0.60726
 55 Mn    0.00000   -0.14037    0.18915
 56 Mn   -0.00000    0.05347    0.06495
 57 O     0.01994    0.04502    0.01306
 58 O    -0.01994    0.04502    0.01306
 59 O    -0.00000    0.03198    0.18528
 60 O     0.00000   -0.04607   -0.04455
 61 Mn   -0.00000    0.31312    0.38721
 62 Mn    0.00000   -0.13387   -0.02755
 63 O    -0.01228    0.01095   -0.07236
 64 O     0.01228    0.01095   -0.07236
 65 O    -0.00000    0.01177   -0.06677
 66 O     0.00000   -0.06724    0.09168
 67 Mn   -0.00000    0.38334   -0.58527
 68 Mn    0.00000   -0.23527    0.09197
 69 O    -0.16836   -0.00947    0.81583
 70 O     0.16836   -0.00947    0.81583
 71 O    -0.00000    0.07978    0.31433
 72 N    -0.00000    0.14559   -0.11137
 73 N     0.00000   -0.15917    0.04881
 74 O     0.00000   -0.04596   -0.03464

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.874076   24.306189    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.187087   25.213284    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.640619   23.376693    ( 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  22:40:40  -3.86   +inf  -568.025660    3      1      
iter:   2  22:43:27  -2.02  -2.49  -603.249413    3      1      
iter:   3  22:46:15  -2.49  -1.46  -568.557130    3      1      
iter:   4  22:49:02  -3.02  -2.31  -567.915339    3      1      
iter:   5  22:51:49  -3.29  -2.64  -567.858087    3      1      
iter:   6  22:54:35  -3.64  -2.84  -567.808989    3      1      
iter:   7  22:57:21  -4.00  -3.43  -567.817269    3      1      
iter:   8  23:00:02  -4.38  -3.29  -567.807186    2      1      
iter:   9  23:02:38  -4.65  -3.76  -567.809937    2      1      
iter:  10  23:05:13  -4.66  -3.61  -567.811130    3      1      
iter:  11  23:07:49  -4.69  -3.34  -567.813961    2      1      
iter:  12  23:10:28  -4.91  -3.21  -567.813035    3      1      
iter:  13  23:13:14  -5.16  -3.33  -567.806407    2      1      
iter:  14  23:16:01  -5.48  -3.66  -567.807445    2      1      
iter:  15  23:18:47  -5.85  -3.91  -567.806861    2      1      
iter:  16  23:21:34  -6.14  -4.05  -567.806782    2      1      
iter:  17  23:24:22  -5.88  -4.17  -567.807511    3      1      
iter:  18  23:27:08  -5.66  -3.78  -567.807301    3      1      
iter:  19  23:29:55  -5.81  -3.52  -567.807128    3      1      
iter:  20  23:32:41  -5.66  -4.06  -567.807602    2      1      
iter:  21  23:35:29  -5.85  -3.51  -567.806473    2      1      
iter:  22  23:38:15  -6.27  -4.06  -567.806428    2      1      
iter:  23  23:41:03  -6.82  -4.16  -567.806361    2      1      
iter:  24  23:43:50  -6.61  -4.36  -567.806932    2      1      
iter:  25  23:46:33  -6.71  -3.98  -567.806232    2      1      
iter:  26  23:49:18  -6.45  -4.18  -567.807034    2      1      
iter:  27  23:52:06  -6.46  -3.91  -567.806289    2      1      
iter:  28  23:54:54  -6.28  -4.16  -567.806419    2      1      
iter:  29  23:57:41  -6.52  -4.01  -567.806589    2      1      
iter:  30  00:00:28  -6.42  -3.99  -567.805905    2      1      
iter:  31  00:03:16  -6.65  -3.96  -567.806444    2      1      
iter:  32  00:06:04  -7.21  -4.41  -567.806290    2      1      
iter:  33  00:08:51  -7.19  -4.40  -567.806439    2      1      
iter:  34  00:11:38  -6.81  -4.39  -567.806401    2      1      
iter:  35  00:14:25  -6.74  -4.22  -567.806436    2      1      
iter:  36  00:17:12  -6.68  -3.94  -567.806732    2      1      
iter:  37  00:19:59  -6.65  -4.18  -567.806073    2      1      
iter:  38  00:22:37  -7.07  -4.17  -567.806214    2      1      
iter:  39  00:25:23  -7.37  -4.44  -567.806160    2      1      
iter:  40  00:28:09  -7.48  -4.55  -567.806288    2      1      

Converged after 40 iterations.

Dipole moment: (-45.144138, -28.843554, 0.774551) |e|*Ang

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

Kinetic:       +351.612407
Potential:     -473.122559
External:        +0.000000
XC:            -473.111931
Entropy (-ST):   -3.012149
Local:          +28.321869
--------------------------
Free energy:   -569.312363
Extrapolated:  -567.806288

Fermi level: -5.24592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.28279    0.13137
  0   331     -5.24258    0.10926
  0   332     -5.22846    0.10144
  0   333     -5.21588    0.09455

  1   330     -5.31692    0.29796
  1   331     -5.27692    0.25640
  1   332     -5.25679    0.23429
  1   333     -5.24459    0.22075



Forces in eV/Ang:
  0 O    -0.00000    0.00571    1.69274
  1 Mn    0.00000   -0.04751   -2.37216
  2 Mn   -0.00000    0.00238    2.78216
  3 O    -0.91963   -0.00200   -1.01864
  4 O     0.91963   -0.00200   -1.01864
  5 O     0.00000   -0.02604    0.28187
  6 O     0.00000   -0.03735   -0.69308
  7 Mn   -0.00000    0.13713    0.13148
  8 Mn   -0.00000    0.09419   -0.57047
  9 O     0.04242   -0.07071   -0.03831
 10 O    -0.04242   -0.07071   -0.03831
 11 O    -0.00000    0.22627    0.27277
 12 O    -0.00000    0.04541    0.16838
 13 Mn    0.00000   -0.15261   -0.02950
 14 Mn   -0.00000    0.04689   -0.02153
 15 O    -0.03456   -0.01430    0.05708
 16 O     0.03456   -0.01430    0.05708
 17 O     0.00000   -0.04603   -0.23156
 18 O    -0.00000    0.08829    0.13209
 19 Mn    0.00000   -0.12810   -0.19444
 20 Mn   -0.00000    0.13666   -0.45609
 21 O    -0.10745    0.16326    0.15251
 22 O     0.10745    0.16326    0.15251
 23 O     0.00000   -0.09834    0.20847
 24 O     0.00000   -0.01175    1.65911
 25 Mn   -0.00000    0.02693   -2.50313
 26 Mn    0.00000   -0.00026    2.78432
 27 O    -0.91743   -0.00044   -1.02244
 28 O     0.91743   -0.00044   -1.02244
 29 O    -0.00000    0.02263    0.43925
 30 O    -0.00000    0.04643   -0.68559
 31 Mn    0.00000   -0.00634    0.17271
 32 Mn    0.00000   -0.09102   -0.22117
 33 O     0.08105    0.03471   -0.08803
 34 O    -0.08105    0.03471   -0.08803
 35 O     0.00000   -0.23612    0.23793
 36 O     0.00000   -0.11918   -0.12801
 37 Mn    0.00000   -0.01363    0.07901
 38 Mn    0.00000    0.00495   -0.01301
 39 O     0.00979    0.01390   -0.03386
 40 O    -0.00979    0.01390   -0.03386
 41 O     0.00000   -0.15603    0.27684
 42 O     0.00000   -0.02467    0.01367
 43 Mn    0.00000   -0.22690   -0.56790
 44 Mn   -0.00000    0.04174   -3.02180
 45 O    -0.09598   -0.01164    1.02745
 46 O     0.09598   -0.01164    1.02745
 47 O     0.00000   -0.08473    0.48050
 48 O    -0.00000    0.00281    1.62031
 49 Mn   -0.00000    0.01247   -2.39815
 50 Mn    0.00000   -0.00109    2.74695
 51 O    -0.91406    0.00202   -1.01838
 52 O     0.91406    0.00202   -1.01838
 53 O    -0.00000    0.00724    0.40681
 54 O     0.00000   -0.00522   -0.60546
 55 Mn    0.00000   -0.14034    0.18882
 56 Mn   -0.00000    0.05369    0.06574
 57 O     0.01959    0.04513    0.01336
 58 O    -0.01959    0.04513    0.01336
 59 O    -0.00000    0.03232    0.18549
 60 O     0.00000   -0.04577   -0.04490
 61 Mn   -0.00000    0.31321    0.38717
 62 Mn    0.00000   -0.13350   -0.02708
 63 O    -0.01252    0.01168   -0.07187
 64 O     0.01252    0.01168   -0.07187
 65 O    -0.00000    0.01254   -0.06673
 66 O     0.00000   -0.06669    0.09055
 67 Mn   -0.00000    0.38172   -0.57885
 68 Mn    0.00000   -0.23340    0.09168
 69 O    -0.16974   -0.00721    0.81528
 70 O     0.16974   -0.00721    0.81528
 71 O    -0.00000    0.08105    0.32003
 72 N     0.00000   -0.24391    0.35343
 73 N    -0.00000    0.11182   -0.28304
 74 O    -0.00000    0.07217   -0.15487

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.874942   24.308173    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.187785   25.212644    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.640750   23.375795    ( 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  01:55:20  -3.88   +inf  -567.955243    3      1      
iter:   2  01:58:06  -2.46  -2.63  -573.270703    33     1      
iter:   3  02:00:53  -2.84  -1.86  -569.139815    4      1      
iter:   4  02:03:40  -3.22  -2.11  -568.026108    3      1      
iter:   5  02:06:27  -3.60  -2.58  -567.811483    3      1      
iter:   6  02:09:13  -4.02  -3.34  -567.809358    2      1      
iter:   7  02:12:01  -4.19  -3.52  -567.811886    2      1      
iter:   8  02:14:48  -4.67  -3.44  -567.807506    2      1      
iter:   9  02:17:35  -5.00  -4.02  -567.809175    2      1      
iter:  10  02:20:18  -5.07  -3.56  -567.806631    2      1      
iter:  11  02:22:53  -5.23  -3.83  -567.813247    3      1      
iter:  12  02:25:30  -5.32  -3.37  -567.808193    2      1      
iter:  13  02:28:12  -5.19  -3.66  -567.809298    2      1      
iter:  14  02:30:58  -5.66  -3.59  -567.806975    2      1      
iter:  15  02:33:45  -6.09  -4.05  -567.806858    2      1      
iter:  16  02:36:31  -6.47  -4.21  -567.807205    2      1      
iter:  17  02:39:18  -6.36  -4.30  -567.806879    2      1      
iter:  18  02:42:05  -6.52  -3.97  -567.807315    2      1      
iter:  19  02:44:50  -6.43  -3.88  -567.806946    2      1      
iter:  20  02:47:37  -5.84  -4.17  -567.809235    3      1      
iter:  21  02:50:23  -6.03  -3.66  -567.807316    2      1      
iter:  22  02:53:09  -6.39  -4.31  -567.806727    2      1      
iter:  23  02:55:57  -6.80  -4.31  -567.807142    2      1      
iter:  24  02:58:43  -6.99  -4.13  -567.806984    2      1      
iter:  25  03:01:29  -7.29  -4.18  -567.806910    2      1      
iter:  26  03:04:15  -6.79  -4.63  -567.806764    2      1      
iter:  27  03:07:02  -6.86  -4.12  -567.806898    2      1      
iter:  28  03:09:42  -6.66  -4.50  -567.807488    2      1      
iter:  29  03:12:18  -6.82  -4.23  -567.806874    2      1      
iter:  30  03:14:55  -6.75  -4.21  -567.807240    2      1      
iter:  31  03:17:40  -6.95  -3.90  -567.806963    2      1      
iter:  32  03:20:26  -7.41  -4.75  -567.807052    2      1      

Converged after 32 iterations.

Dipole moment: (-45.144076, -28.844340, 0.774948) |e|*Ang

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

Kinetic:       +351.788021
Potential:     -473.260631
External:        +0.000000
XC:            -473.142608
Entropy (-ST):   -3.011945
Local:          +28.314139
--------------------------
Free energy:   -569.313025
Extrapolated:  -567.807052

Fermi level: -5.24529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.28197    0.13126
  0   331     -5.24189    0.10922
  0   332     -5.22741    0.10120
  0   333     -5.21514    0.09449

  1   330     -5.31596    0.29763
  1   331     -5.27705    0.25721
  1   332     -5.25609    0.23420
  1   333     -5.24406    0.22085



Forces in eV/Ang:
  0 O    -0.00000    0.00502    1.69356
  1 Mn    0.00000   -0.04773   -2.37225
  2 Mn   -0.00000    0.00227    2.78170
  3 O    -0.92190   -0.00199   -1.01961
  4 O     0.92190   -0.00199   -1.01961
  5 O     0.00000   -0.02643    0.28027
  6 O     0.00000   -0.03756   -0.69706
  7 Mn   -0.00000    0.13670    0.13115
  8 Mn   -0.00000    0.09377   -0.57051
  9 O     0.04306   -0.07086   -0.03862
 10 O    -0.04306   -0.07086   -0.03862
 11 O    -0.00000    0.22612    0.27337
 12 O    -0.00000    0.04506    0.16966
 13 Mn    0.00000   -0.15190   -0.02879
 14 Mn   -0.00000    0.04622   -0.02018
 15 O    -0.03456   -0.01478    0.05782
 16 O     0.03456   -0.01478    0.05782
 17 O     0.00000   -0.04593   -0.23067
 18 O    -0.00000    0.08844    0.13188
 19 Mn    0.00000   -0.12754   -0.19222
 20 Mn   -0.00000    0.13681   -0.46010
 21 O    -0.10692    0.16336    0.15254
 22 O     0.10692    0.16336    0.15254
 23 O     0.00000   -0.09819    0.20494
 24 O     0.00000   -0.01133    1.66002
 25 Mn   -0.00000    0.02685   -2.50236
 26 Mn    0.00000   -0.00024    2.78388
 27 O    -0.91973   -0.00051   -1.02349
 28 O     0.91973   -0.00051   -1.02349
 29 O    -0.00000    0.02288    0.43758
 30 O    -0.00000    0.04660   -0.68947
 31 Mn    0.00000   -0.00634    0.17206
 32 Mn    0.00000   -0.09064   -0.22115
 33 O     0.08162    0.03464   -0.08845
 34 O    -0.08162    0.03464   -0.08845
 35 O     0.00000   -0.23599    0.23851
 36 O     0.00000   -0.11907   -0.12661
 37 Mn    0.00000   -0.01350    0.07978
 38 Mn    0.00000    0.00533   -0.01159
 39 O     0.00944    0.01387   -0.03296
 40 O    -0.00944    0.01387   -0.03296
 41 O     0.00000   -0.15628    0.28014
 42 O     0.00000   -0.02466    0.01391
 43 Mn    0.00000   -0.22604   -0.56591
 44 Mn   -0.00000    0.03948   -3.01269
 45 O    -0.09794   -0.00799    1.02410
 46 O     0.09794   -0.00799    1.02410
 47 O     0.00000   -0.08434    0.47574
 48 O    -0.00000    0.00305    1.62120
 49 Mn   -0.00000    0.01278   -2.39768
 50 Mn    0.00000   -0.00101    2.74653
 51 O    -0.91633    0.00208   -1.01938
 52 O     0.91633    0.00208   -1.01938
 53 O    -0.00000    0.00722    0.40499
 54 O     0.00000   -0.00519   -0.60941
 55 Mn    0.00000   -0.13994    0.18852
 56 Mn   -0.00000    0.05388    0.06554
 57 O     0.02025    0.04534    0.01295
 58 O    -0.02025    0.04534    0.01295
 59 O    -0.00000    0.03234    0.18625
 60 O     0.00000   -0.04560   -0.04341
 61 Mn   -0.00000    0.31271    0.38727
 62 Mn    0.00000   -0.13311   -0.02615
 63 O    -0.01244    0.01195   -0.07102
 64 O     0.01244    0.01195   -0.07102
 65 O    -0.00000    0.01232   -0.06599
 66 O     0.00000   -0.06706    0.09023
 67 Mn   -0.00000    0.37981   -0.57517
 68 Mn    0.00000   -0.23343    0.08956
 69 O    -0.17104   -0.01077    0.81174
 70 O     0.17104   -0.01077    0.81174
 71 O    -0.00000    0.08068    0.31744
 72 N     0.00000   -0.15679    0.17821
 73 N    -0.00000    0.03570   -0.15941
 74 O    -0.00000    0.06149   -0.11765

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.875951   24.311598    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.189486   25.211958    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.641755   23.373869    ( 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  04:08:38  -3.44   +inf  -568.746631    3      1      
iter:   2  04:11:25  -1.46  -2.17  -670.882378    36     1      
iter:   3  04:14:11  -2.00  -1.28  -577.095077    4      1      
iter:   4  04:16:58  -2.14  -1.79  -567.980631    4      1      
iter:   5  04:19:44  -2.61  -2.65  -567.866925    2      1      
iter:   6  04:22:31  -3.08  -2.85  -567.853488    3      1      
iter:   7  04:25:18  -3.19  -2.84  -567.834002    3      1      
iter:   8  04:28:05  -3.54  -2.88  -567.821845    3      1      
iter:   9  04:30:52  -3.97  -3.30  -567.855210    3      1      
iter:  10  04:33:40  -4.07  -2.82  -567.810207    3      1      
iter:  11  04:36:22  -4.15  -3.49  -567.812189    3      1      
iter:  12  04:38:58  -4.48  -3.33  -567.811143    2      1      
iter:  13  04:41:35  -4.76  -3.39  -567.811411    3      1      
iter:  14  04:44:21  -4.91  -3.54  -567.806964    3      1      
iter:  15  04:47:09  -4.54  -3.56  -567.838870    2      1      
iter:  16  04:49:57  -4.83  -2.89  -567.808169    2      1      
iter:  17  04:52:44  -5.39  -3.67  -567.807908    2      1      
iter:  18  04:55:32  -5.60  -3.77  -567.807187    2      1      
iter:  19  04:58:18  -5.85  -3.82  -567.806569    2      1      
iter:  20  05:01:07  -6.03  -3.77  -567.807958    2      1      
iter:  21  05:03:54  -5.94  -3.88  -567.808220    2      1      
iter:  22  05:06:42  -5.52  -3.54  -567.810003    2      1      
iter:  23  05:09:30  -5.68  -3.37  -567.806200    2      1      
iter:  24  05:12:17  -5.88  -3.91  -567.807071    2      1      
iter:  25  05:15:05  -6.09  -3.86  -567.807707    2      1      
iter:  26  05:17:52  -6.37  -3.87  -567.806276    2      1      
iter:  27  05:20:28  -6.96  -4.13  -567.806536    2      1      
iter:  28  05:23:04  -6.39  -4.13  -567.807388    2      1      
iter:  29  05:25:46  -6.49  -3.65  -567.806955    2      1      
iter:  30  05:28:32  -6.39  -3.92  -567.806390    2      1      
iter:  31  05:31:18  -6.25  -4.05  -567.805965    2      1      
iter:  32  05:34:05  -6.29  -3.84  -567.807075    2      1      
iter:  33  05:36:52  -6.83  -4.08  -567.806559    2      1      
iter:  34  05:39:37  -6.72  -3.99  -567.806655    2      1      
iter:  35  05:42:25  -6.96  -4.12  -567.806329    2      1      
iter:  36  05:45:12  -7.08  -4.33  -567.806511    2      1      
iter:  37  05:48:00  -6.62  -4.15  -567.807091    2      1      
iter:  38  05:50:47  -6.45  -3.99  -567.805890    2      1      
iter:  39  05:53:35  -6.69  -4.08  -567.806481    2      1      
iter:  40  05:56:22  -6.82  -4.13  -567.806332    2      1      
iter:  41  05:59:08  -6.93  -4.20  -567.806512    2      1      
iter:  42  06:01:55  -7.33  -4.24  -567.806374    2      1      
iter:  43  06:04:31  -7.02  -4.33  -567.806170    2      1      
iter:  44  06:07:10  -6.85  -4.20  -567.806741    2      1      
iter:  45  06:09:57  -6.84  -4.22  -567.806260    2      1      
iter:  46  06:12:42  -6.99  -4.09  -567.806437    2      1      
iter:  47  06:15:30  -6.80  -4.32  -567.806142    2      1      
iter:  48  06:18:17  -7.05  -4.20  -567.806240    2      1      
iter:  49  06:21:06  -7.11  -4.21  -567.806446    2      1      
iter:  50  06:23:54  -7.19  -4.18  -567.806026    2      1      
iter:  51  06:26:42  -7.05  -4.37  -567.806469    2      1      
iter:  52  06:29:29  -7.30  -4.36  -567.806256    2      1      
iter:  53  06:32:16  -7.06  -4.44  -567.806507    2      1      
iter:  54  06:35:04  -7.05  -4.09  -567.806416    2      1      
iter:  55  06:37:51  -7.17  -4.28  -567.806176    2      1      
iter:  56  06:40:39  -7.51  -4.37  -567.806374    2      1      

Converged after 56 iterations.

Dipole moment: (-45.143959, -28.847346, 0.784577) |e|*Ang

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

Kinetic:       +351.982841
Potential:     -473.429010
External:        +0.000000
XC:            -473.166268
Entropy (-ST):   -3.011832
Local:          +28.311979
--------------------------
Free energy:   -569.312291
Extrapolated:  -567.806374

Fermi level: -5.23570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.27252    0.13134
  0   331     -5.23244    0.10930
  0   332     -5.21823    0.10143
  0   333     -5.20561    0.09452

  1   330     -5.30660    0.29786
  1   331     -5.26699    0.25671
  1   332     -5.24653    0.23424
  1   333     -5.23441    0.22079



Forces in eV/Ang:
  0 O    -0.00000    0.00594    1.69258
  1 Mn    0.00000   -0.04709   -2.37430
  2 Mn   -0.00000    0.00273    2.78068
  3 O    -0.92057   -0.00157   -1.01913
  4 O     0.92057   -0.00157   -1.01913
  5 O     0.00000   -0.02579    0.28011
  6 O     0.00000   -0.03739   -0.69724
  7 Mn   -0.00000    0.13686    0.13038
  8 Mn   -0.00000    0.09419   -0.57052
  9 O     0.04209   -0.07082   -0.03868
 10 O    -0.04209   -0.07082   -0.03868
 11 O    -0.00000    0.22645    0.27214
 12 O    -0.00000    0.04532    0.16843
 13 Mn    0.00000   -0.15348   -0.02866
 14 Mn   -0.00000    0.04642   -0.02132
 15 O    -0.03436   -0.01355    0.05753
 16 O     0.03436   -0.01355    0.05753
 17 O     0.00000   -0.04480   -0.23142
 18 O    -0.00000    0.08936    0.13366
 19 Mn    0.00000   -0.12856   -0.19667
 20 Mn   -0.00000    0.13864   -0.45972
 21 O    -0.10786    0.16364    0.15262
 22 O     0.10786    0.16364    0.15262
 23 O     0.00000   -0.09769    0.20933
 24 O     0.00000   -0.01222    1.65914
 25 Mn   -0.00000    0.02675   -2.50570
 26 Mn    0.00000   -0.00083    2.78277
 27 O    -0.91834   -0.00061   -1.02290
 28 O     0.91834   -0.00061   -1.02290
 29 O    -0.00000    0.02232    0.43749
 30 O    -0.00000    0.04651   -0.68955
 31 Mn    0.00000   -0.00610    0.17147
 32 Mn    0.00000   -0.09068   -0.22122
 33 O     0.08069    0.03486   -0.08847
 34 O    -0.08069    0.03486   -0.08847
 35 O     0.00000   -0.23617    0.23740
 36 O     0.00000   -0.11936   -0.12792
 37 Mn    0.00000   -0.01338    0.07902
 38 Mn    0.00000    0.00577   -0.01217
 39 O     0.00952    0.01424   -0.03320
 40 O    -0.00952    0.01424   -0.03320
 41 O     0.00000   -0.15673    0.28250
 42 O     0.00000   -0.02553    0.01521
 43 Mn    0.00000   -0.22456   -0.56772
 44 Mn   -0.00000    0.03537   -3.00525
 45 O    -0.09724   -0.00834    1.02398
 46 O     0.09724   -0.00834    1.02398
 47 O     0.00000   -0.08472    0.47807
 48 O    -0.00000    0.00304    1.62042
 49 Mn   -0.00000    0.01225   -2.39976
 50 Mn    0.00000   -0.00089    2.74533
 51 O    -0.91499    0.00175   -1.01884
 52 O     0.91499    0.00175   -1.01884
 53 O    -0.00000    0.00725    0.40497
 54 O     0.00000   -0.00524   -0.60926
 55 Mn    0.00000   -0.14039    0.18776
 56 Mn   -0.00000    0.05347    0.06570
 57 O     0.01926    0.04509    0.01291
 58 O    -0.01926    0.04509    0.01291
 59 O    -0.00000    0.03217    0.18476
 60 O     0.00000   -0.04605   -0.04513
 61 Mn   -0.00000    0.31394    0.38673
 62 Mn    0.00000   -0.13456   -0.02643
 63 O    -0.01204    0.01080   -0.07140
 64 O     0.01204    0.01080   -0.07140
 65 O    -0.00000    0.01206   -0.06666
 66 O     0.00000   -0.06693    0.09139
 67 Mn   -0.00000    0.38014   -0.57761
 68 Mn    0.00000   -0.23499    0.09052
 69 O    -0.17048   -0.01121    0.81172
 70 O     0.17048   -0.01121    0.81172
 71 O    -0.00000    0.08054    0.31832
 72 N    -0.00000    0.22759   -0.36456
 73 N     0.00000   -0.18986    0.17016
 74 O     0.00000   -0.08560    0.10352

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.879916   24.311394    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.189932   25.213515    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.641756   23.373530    ( 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  06:46:43  -3.72   +inf  -568.000796    3      1      
iter:   2  06:49:24  -2.31  -2.54  -582.095845    35     1      
iter:   3  06:52:12  -2.49  -1.70  -571.063600    3      1      
iter:   4  06:54:58  -2.85  -1.97  -567.920010    3      1      
iter:   5  06:57:45  -3.29  -2.80  -567.840033    3      1      
iter:   6  07:00:31  -3.76  -2.99  -567.811959    3      1      
iter:   7  07:03:18  -3.84  -3.39  -567.815116    3      1      
iter:   8  07:06:05  -4.37  -3.23  -567.817509    3      1      
iter:   9  07:08:52  -4.35  -3.25  -567.874246    2      1      
iter:  10  07:11:39  -4.39  -2.78  -567.808814    2      1      
iter:  11  07:14:25  -4.61  -3.54  -567.810092    3      1      
iter:  12  07:17:11  -5.10  -3.39  -567.810700    3      1      
iter:  13  07:19:58  -5.25  -3.44  -567.808115    2      1      
iter:  14  07:22:44  -5.44  -3.79  -567.807072    2      1      
iter:  15  07:25:31  -5.25  -3.78  -567.816472    3      1      
iter:  16  07:28:08  -5.37  -3.26  -567.808358    2      1      
iter:  17  07:30:46  -5.78  -3.64  -567.807752    2      1      
iter:  18  07:33:33  -5.32  -3.84  -567.808580    2      1      
iter:  19  07:36:20  -5.45  -3.45  -567.807305    3      1      
iter:  20  07:39:07  -6.10  -3.80  -567.807450    2      1      
iter:  21  07:41:55  -5.88  -3.90  -567.807583    2      1      
iter:  22  07:44:42  -6.00  -3.59  -567.807256    2      1      
iter:  23  07:47:29  -6.55  -3.93  -567.807097    2      1      
iter:  24  07:50:17  -6.30  -4.10  -567.807354    2      1      
iter:  25  07:53:04  -5.93  -3.92  -567.807155    2      1      
iter:  26  07:55:52  -5.93  -3.70  -567.806770    2      1      
iter:  27  07:58:39  -6.32  -4.00  -567.807400    2      1      
iter:  28  08:01:27  -6.03  -3.96  -567.807679    2      1      
iter:  29  08:04:13  -6.24  -3.59  -567.806584    2      1      
iter:  30  08:07:01  -6.88  -4.24  -567.806508    2      1      
iter:  31  08:09:48  -6.79  -4.45  -567.806881    2      1      
iter:  32  08:12:26  -6.61  -4.07  -567.806746    2      1      
iter:  33  08:15:13  -6.81  -4.21  -567.806308    2      1      
iter:  34  08:18:01  -6.29  -4.24  -567.807655    2      1      
iter:  35  08:20:48  -6.25  -3.75  -567.806714    2      1      
iter:  36  08:23:35  -6.79  -4.28  -567.806780    2      1      
iter:  37  08:26:20  -7.25  -4.14  -567.806556    2      1      
iter:  38  08:29:08  -7.21  -4.52  -567.806601    2      1      
iter:  39  08:31:54  -7.50  -4.36  -567.806752    2      1      

Converged after 39 iterations.

Dipole moment: (-45.144215, -28.845218, 0.780288) |e|*Ang

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

Kinetic:       +351.615539
Potential:     -473.137523
External:        +0.000000
XC:            -473.101127
Entropy (-ST):   -3.012003
Local:          +28.322361
--------------------------
Free energy:   -569.312753
Extrapolated:  -567.806752

Fermi level: -5.24007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.27658    0.13117
  0   331     -5.23664    0.10921
  0   332     -5.22211    0.10116
  0   333     -5.20996    0.09451

  1   330     -5.31075    0.29764
  1   331     -5.27164    0.25701
  1   332     -5.25094    0.23429
  1   333     -5.23890    0.22092



Forces in eV/Ang:
  0 O    -0.00000    0.00545    1.69276
  1 Mn    0.00000   -0.04730   -2.37110
  2 Mn   -0.00000    0.00253    2.78183
  3 O    -0.92066   -0.00186   -1.01930
  4 O     0.92066   -0.00186   -1.01930
  5 O     0.00000   -0.02612    0.28162
  6 O     0.00000   -0.03750   -0.69378
  7 Mn   -0.00000    0.13700    0.13118
  8 Mn   -0.00000    0.09440   -0.57051
  9 O     0.04260   -0.07068   -0.03833
 10 O    -0.04260   -0.07068   -0.03833
 11 O    -0.00000    0.22652    0.27263
 12 O    -0.00000    0.04509    0.16877
 13 Mn    0.00000   -0.15184   -0.02897
 14 Mn   -0.00000    0.04759   -0.02087
 15 O    -0.03425   -0.01374    0.05774
 16 O     0.03425   -0.01374    0.05774
 17 O     0.00000   -0.04511   -0.23112
 18 O    -0.00000    0.08929    0.13253
 19 Mn    0.00000   -0.12711   -0.18944
 20 Mn   -0.00000    0.13815   -0.45615
 21 O    -0.10810    0.16363    0.15429
 22 O     0.10810    0.16363    0.15429
 23 O     0.00000   -0.09699    0.21124
 24 O     0.00000   -0.01165    1.65931
 25 Mn   -0.00000    0.02687   -2.50180
 26 Mn    0.00000   -0.00057    2.78396
 27 O    -0.91833   -0.00055   -1.02309
 28 O     0.91833   -0.00055   -1.02309
 29 O    -0.00000    0.02268    0.43900
 30 O    -0.00000    0.04654   -0.68624
 31 Mn    0.00000   -0.00617    0.17234
 32 Mn    0.00000   -0.09101   -0.22118
 33 O     0.08125    0.03473   -0.08807
 34 O    -0.08125    0.03473   -0.08807
 35 O     0.00000   -0.23633    0.23788
 36 O     0.00000   -0.11950   -0.12705
 37 Mn    0.00000   -0.01334    0.07963
 38 Mn    0.00000    0.00455   -0.01186
 39 O     0.00998    0.01423   -0.03332
 40 O    -0.00998    0.01423   -0.03332
 41 O     0.00000   -0.15730    0.27925
 42 O     0.00000   -0.02543    0.01447
 43 Mn    0.00000   -0.22501   -0.56054
 44 Mn   -0.00000    0.03468   -3.00649
 45 O    -0.09889   -0.00595    1.02453
 46 O     0.09889   -0.00595    1.02453
 47 O     0.00000   -0.08484    0.48046
 48 O    -0.00000    0.00296    1.62060
 49 Mn   -0.00000    0.01236   -2.39668
 50 Mn    0.00000   -0.00094    2.74659
 51 O    -0.91510    0.00200   -1.01906
 52 O     0.91510    0.00200   -1.01906
 53 O    -0.00000    0.00723    0.40642
 54 O     0.00000   -0.00518   -0.60620
 55 Mn    0.00000   -0.14043    0.18858
 56 Mn   -0.00000    0.05360    0.06565
 57 O     0.01981    0.04507    0.01325
 58 O    -0.01981    0.04507    0.01325
 59 O    -0.00000    0.03225    0.18528
 60 O     0.00000   -0.04567   -0.04424
 61 Mn   -0.00000    0.31146    0.38732
 62 Mn    0.00000   -0.13455   -0.02660
 63 O    -0.01221    0.01106   -0.07127
 64 O     0.01221    0.01106   -0.07127
 65 O    -0.00000    0.01232   -0.06639
 66 O     0.00000   -0.06707    0.09091
 67 Mn   -0.00000    0.37847   -0.57220
 68 Mn    0.00000   -0.23419    0.09236
 69 O    -0.17239   -0.01366    0.81217
 70 O     0.17239   -0.01366    0.81217
 71 O    -0.00000    0.08025    0.32127
 72 N    -0.00000    0.00407   -0.07322
 73 N    -0.00000    0.01745   -0.06081
 74 O     0.00000   -0.04342    0.07988

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.881672   24.311449    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.191255   25.213398    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.641354   23.374386    ( 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  08:45:26  -3.40   +inf  -569.318961    3      1      
iter:   2  08:48:13  -1.06  -2.08  -723.351836    36     1      
iter:   3  08:51:01  -1.91  -1.17  -590.514404    3      1      
iter:   4  08:53:44  -1.92  -1.60  -569.164166    3      1      
iter:   5  08:56:20  -2.34  -2.30  -568.531826    3      1      
iter:   6  08:59:01  -2.67  -2.27  -568.132272    4      1      
iter:   7  09:01:48  -2.40  -2.49  -569.441606    4      1      
iter:   8  09:04:34  -3.07  -2.05  -567.843574    3      1      
iter:   9  09:07:21  -3.54  -2.90  -567.812717    2      1      
iter:  10  09:10:08  -3.93  -3.47  -567.812890    2      1      
iter:  11  09:12:56  -3.95  -3.48  -567.837909    3      1      
iter:  12  09:15:43  -4.31  -2.94  -567.820343    3      1      
iter:  13  09:18:31  -4.40  -3.30  -567.810805    3      1      
iter:  14  09:21:18  -4.26  -3.42  -567.853406    2      1      
iter:  15  09:24:05  -4.61  -2.85  -567.812760    3      1      
iter:  16  09:26:52  -5.09  -3.39  -567.811684    2      1      
iter:  17  09:29:39  -5.35  -3.48  -567.809889    2      1      
iter:  18  09:32:26  -5.45  -3.74  -567.808184    3      1      
iter:  19  09:35:12  -5.54  -3.56  -567.811354    3      1      
iter:  20  09:37:59  -5.54  -3.45  -567.807833    2      1      
iter:  21  09:40:41  -5.53  -3.88  -567.807612    2      1      
iter:  22  09:43:29  -5.61  -3.86  -567.806623    2      1      
iter:  23  09:46:16  -5.97  -3.82  -567.807927    2      1      
iter:  24  09:49:05  -5.91  -3.67  -567.808883    2      1      
iter:  25  09:51:53  -6.06  -3.79  -567.806827    2      1      
iter:  26  09:54:39  -6.61  -3.98  -567.806964    2      1      
iter:  27  09:57:27  -6.94  -4.06  -567.806851    2      1      
iter:  28  10:00:14  -6.64  -4.18  -567.807015    2      1      
iter:  29  10:03:02  -6.48  -4.01  -567.806791    2      1      
iter:  30  10:05:48  -6.45  -4.03  -567.806684    2      1      
iter:  31  10:08:35  -6.05  -4.05  -567.809045    2      1      
iter:  32  10:11:22  -6.06  -3.63  -567.807302    2      1      
iter:  33  10:14:10  -6.46  -3.95  -567.806583    2      1      
iter:  34  10:16:57  -7.25  -4.21  -567.806743    2      1      
iter:  35  10:19:34  -7.26  -4.35  -567.806683    2      1      
iter:  36  10:22:11  -7.44  -4.18  -567.806611    2      1      

Converged after 36 iterations.

Dipole moment: (-45.144323, -28.842947, 0.772117) |e|*Ang

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

Kinetic:       +352.284911
Potential:     -473.720430
External:        +0.000000
XC:            -473.187450
Entropy (-ST):   -3.012013
Local:          +28.322364
--------------------------
Free energy:   -569.312617
Extrapolated:  -567.806611

Fermi level: -5.24802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.28467    0.13125
  0   331     -5.24467    0.10925
  0   332     -5.23009    0.10118
  0   333     -5.21775    0.09442

  1   330     -5.31872    0.29766
  1   331     -5.27971    0.25715
  1   332     -5.25912    0.23454
  1   333     -5.24640    0.22043



Forces in eV/Ang:
  0 O    -0.00000    0.00670    1.69943
  1 Mn    0.00000   -0.04672   -2.36965
  2 Mn   -0.00000    0.00318    2.77771
  3 O    -0.92055   -0.00148   -1.01826
  4 O     0.92055   -0.00148   -1.01826
  5 O     0.00000   -0.02564    0.27733
  6 O     0.00000   -0.03734   -0.70055
  7 Mn   -0.00000    0.13706    0.13023
  8 Mn   -0.00000    0.09281   -0.56999
  9 O     0.04294   -0.07089   -0.03908
 10 O    -0.04294   -0.07089   -0.03908
 11 O    -0.00000    0.22586    0.27271
 12 O    -0.00000    0.04500    0.16973
 13 Mn    0.00000   -0.14943   -0.03063
 14 Mn   -0.00000    0.04489   -0.02055
 15 O    -0.03454   -0.01533    0.05678
 16 O     0.03454   -0.01533    0.05678
 17 O     0.00000   -0.04642   -0.23236
 18 O    -0.00000    0.09058    0.13129
 19 Mn    0.00000   -0.12769   -0.19911
 20 Mn   -0.00000    0.13515   -0.46185
 21 O    -0.10849    0.16306    0.14870
 22 O     0.10849    0.16306    0.14870
 23 O     0.00000   -0.09707    0.21087
 24 O     0.00000   -0.01273    1.66652
 25 Mn   -0.00000    0.02706   -2.50272
 26 Mn    0.00000   -0.00084    2.77991
 27 O    -0.91826   -0.00022   -1.02216
 28 O     0.91826   -0.00022   -1.02216
 29 O    -0.00000    0.02200    0.43421
 30 O    -0.00000    0.04625   -0.69330
 31 Mn    0.00000   -0.00705    0.17114
 32 Mn    0.00000   -0.09070   -0.22089
 33 O     0.08135    0.03423   -0.08918
 34 O    -0.08135    0.03423   -0.08918
 35 O     0.00000   -0.23597    0.23839
 36 O     0.00000   -0.11652   -0.12674
 37 Mn    0.00000   -0.01237    0.08011
 38 Mn    0.00000    0.00542   -0.01249
 39 O     0.00762    0.01353   -0.03383
 40 O    -0.00762    0.01353   -0.03383
 41 O     0.00000   -0.15281    0.29560
 42 O     0.00000   -0.02651    0.01353
 43 Mn    0.00000   -0.22657   -0.56915
 44 Mn   -0.00000    0.03651   -3.00421
 45 O    -0.09260   -0.00891    1.01968
 46 O     0.09260   -0.00891    1.01968
 47 O     0.00000   -0.08397    0.48094
 48 O    -0.00000    0.00278    1.62824
 49 Mn   -0.00000    0.01159   -2.39560
 50 Mn    0.00000   -0.00130    2.74221
 51 O    -0.91509    0.00128   -1.01814
 52 O     0.91509    0.00128   -1.01814
 53 O    -0.00000    0.00747    0.40259
 54 O     0.00000   -0.00506   -0.61264
 55 Mn    0.00000   -0.13955    0.18745
 56 Mn   -0.00000    0.05473    0.06650
 57 O     0.02001    0.04579    0.01230
 58 O    -0.02001    0.04579    0.01230
 59 O    -0.00000    0.03242    0.18543
 60 O     0.00000   -0.04762   -0.04388
 61 Mn   -0.00000    0.30826    0.38836
 62 Mn    0.00000   -0.13123   -0.02539
 63 O    -0.01202    0.01243   -0.07268
 64 O     0.01202    0.01243   -0.07268
 65 O    -0.00000    0.01061   -0.06789
 66 O     0.00000   -0.06595    0.09002
 67 Mn   -0.00000    0.38267   -0.58102
 68 Mn    0.00000   -0.23180    0.08676
 69 O    -0.16678   -0.01033    0.80979
 70 O     0.16678   -0.01033    0.80979
 71 O    -0.00000    0.07952    0.31210
 72 N     0.00000   -0.12065    0.06848
 73 N    -0.00000    0.05439   -0.10368
 74 O    -0.00000    0.05332   -0.03299

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.884360   24.314309    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.196042   25.212629    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.642476   23.374507    ( 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  11:21:35  -3.33   +inf  -568.783174    3      1      
iter:   2  11:24:21  -1.33  -2.16  -674.522460    4      1      
iter:   3  11:27:07  -1.96  -1.31  -574.247309    3      1      
iter:   4  11:29:54  -2.25  -1.81  -568.148630    4      1      
iter:   5  11:32:40  -2.56  -2.43  -567.821444    3      1      
iter:   6  11:35:27  -3.09  -3.09  -567.813770    2      1      
iter:   7  11:38:15  -3.34  -3.23  -567.829803    3      1      
iter:   8  11:41:03  -3.70  -3.00  -567.820948    3      1      
iter:   9  11:43:39  -3.99  -3.26  -567.817128    3      1      
iter:  10  11:46:18  -4.11  -3.14  -567.814708    2      1      
iter:  11  11:49:06  -4.47  -3.20  -567.813854    2      1      
iter:  12  11:51:52  -4.64  -3.31  -567.809821    3      1      
iter:  13  11:54:39  -4.95  -3.44  -567.808528    2      1      
iter:  14  11:57:25  -4.92  -3.62  -567.806939    3      1      
iter:  15  12:00:12  -5.08  -3.45  -567.809043    2      1      
iter:  16  12:02:58  -5.47  -3.71  -567.807706    2      1      
iter:  17  12:05:44  -5.33  -3.57  -567.807270    2      1      
iter:  18  12:08:31  -5.43  -3.54  -567.807629    3      1      
iter:  19  12:11:18  -5.74  -3.70  -567.806287    2      1      
iter:  20  12:14:05  -5.85  -3.86  -567.808280    2      1      
iter:  21  12:16:52  -5.86  -3.68  -567.805836    2      1      
iter:  22  12:19:39  -6.19  -3.87  -567.806735    2      1      
iter:  23  12:22:28  -6.26  -3.89  -567.806190    2      1      
iter:  24  12:25:06  -6.08  -3.95  -567.806301    2      1      
iter:  25  12:27:42  -6.15  -3.89  -567.806373    2      1      
iter:  26  12:30:24  -6.12  -4.02  -567.805743    2      1      
iter:  27  12:33:11  -6.12  -3.83  -567.806828    2      1      
iter:  28  12:35:57  -6.34  -4.02  -567.806099    2      1      
iter:  29  12:38:46  -6.45  -3.82  -567.806027    2      1      
iter:  30  12:41:34  -6.60  -4.03  -567.806025    2      1      
iter:  31  12:44:22  -6.64  -4.18  -567.805811    2      1      
iter:  32  12:47:09  -6.61  -4.04  -567.806165    2      1      
iter:  33  12:49:56  -6.56  -4.15  -567.805478    2      1      
iter:  34  12:52:44  -6.47  -4.09  -567.806521    2      1      
iter:  35  12:55:32  -6.42  -3.87  -567.806308    2      1      
iter:  36  12:58:20  -6.58  -3.85  -567.805725    2      1      
iter:  37  13:01:06  -6.70  -4.17  -567.806034    2      1      
iter:  38  13:03:54  -7.01  -4.23  -567.805746    2      1      
iter:  39  13:06:40  -7.01  -4.31  -567.806066    2      1      
iter:  40  13:09:19  -6.83  -4.29  -567.805592    2      1      
iter:  41  13:12:05  -6.66  -4.14  -567.806112    2      1      
iter:  42  13:14:53  -6.71  -3.86  -567.805976    2      1      
iter:  43  13:17:40  -6.82  -4.25  -567.805725    2      1      
iter:  44  13:20:28  -7.10  -4.22  -567.805870    2      1      
iter:  45  13:23:15  -7.35  -4.46  -567.805644    2      1      
iter:  46  13:26:01  -7.37  -4.45  -567.805934    2      1      
iter:  47  13:28:48  -7.00  -4.44  -567.805873    2      1      
iter:  48  13:31:35  -7.05  -3.98  -567.805611    2      1      
iter:  49  13:34:23  -6.86  -4.31  -567.805841    2      1      
iter:  50  13:37:08  -7.08  -4.27  -567.805617    2      1      
iter:  51  13:39:55  -7.28  -4.36  -567.805824    2      1      
iter:  52  13:42:40  -7.60  -4.51  -567.805595    2      1      

Converged after 52 iterations.

Dipole moment: (-45.144023, -28.844065, 0.777418) |e|*Ang

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

Kinetic:       +352.367987
Potential:     -473.726270
External:        +0.000000
XC:            -473.258767
Entropy (-ST):   -3.012463
Local:          +28.317688
--------------------------
Free energy:   -569.311826
Extrapolated:  -567.805595

Fermi level: -5.24224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.27905    0.13133
  0   331     -5.23889    0.10925
  0   332     -5.22489    0.10150
  0   333     -5.21225    0.09457

  1   330     -5.31336    0.29807
  1   331     -5.27349    0.25666
  1   332     -5.25300    0.23417
  1   333     -5.24101    0.22085



Forces in eV/Ang:
  0 O    -0.00000    0.00571    1.69541
  1 Mn    0.00000   -0.04690   -2.36812
  2 Mn   -0.00000    0.00299    2.78133
  3 O    -0.92281   -0.00149   -1.01833
  4 O     0.92281   -0.00149   -1.01833
  5 O     0.00000   -0.02600    0.28171
  6 O     0.00000   -0.03710   -0.69731
  7 Mn   -0.00000    0.13756    0.13108
  8 Mn   -0.00000    0.09484   -0.57040
  9 O     0.04332   -0.07056   -0.03827
 10 O    -0.04332   -0.07056   -0.03827
 11 O    -0.00000    0.22656    0.27150
 12 O    -0.00000    0.04582    0.16879
 13 Mn    0.00000   -0.15187   -0.02950
 14 Mn   -0.00000    0.04693   -0.02184
 15 O    -0.03434   -0.01403    0.05640
 16 O     0.03434   -0.01403    0.05640
 17 O     0.00000   -0.04610   -0.23325
 18 O    -0.00000    0.08874    0.13211
 19 Mn    0.00000   -0.12828   -0.20229
 20 Mn   -0.00000    0.14002   -0.45932
 21 O    -0.10726    0.16346    0.15035
 22 O     0.10726    0.16346    0.15035
 23 O     0.00000   -0.09739    0.20450
 24 O     0.00000   -0.01200    1.66201
 25 Mn   -0.00000    0.02687   -2.49945
 26 Mn    0.00000   -0.00102    2.78352
 27 O    -0.92044   -0.00055   -1.02214
 28 O     0.92044   -0.00055   -1.02214
 29 O    -0.00000    0.02246    0.43914
 30 O    -0.00000    0.04619   -0.68952
 31 Mn    0.00000   -0.00624    0.17263
 32 Mn    0.00000   -0.09138   -0.22112
 33 O     0.08180    0.03479   -0.08802
 34 O    -0.08180    0.03479   -0.08802
 35 O     0.00000   -0.23625    0.23673
 36 O     0.00000   -0.11865   -0.12789
 37 Mn    0.00000   -0.01364    0.07926
 38 Mn    0.00000    0.00434   -0.01274
 39 O     0.00895    0.01416   -0.03456
 40 O    -0.00895    0.01416   -0.03456
 41 O     0.00000   -0.15517    0.27855
 42 O     0.00000   -0.02490    0.01341
 43 Mn    0.00000   -0.22482   -0.57148
 44 Mn   -0.00000    0.03547   -3.01290
 45 O    -0.09724   -0.00864    1.02268
 46 O     0.09724   -0.00864    1.02268
 47 O     0.00000   -0.08538    0.47395
 48 O    -0.00000    0.00310    1.62369
 49 Mn   -0.00000    0.01196   -2.39343
 50 Mn    0.00000   -0.00097    2.74562
 51 O    -0.91721    0.00163   -1.01807
 52 O     0.91721    0.00163   -1.01807
 53 O    -0.00000    0.00736    0.40640
 54 O     0.00000   -0.00526   -0.60945
 55 Mn    0.00000   -0.14092    0.18848
 56 Mn   -0.00000    0.05339    0.06630
 57 O     0.02041    0.04490    0.01330
 58 O    -0.02041    0.04490    0.01330
 59 O    -0.00000    0.03211    0.18400
 60 O     0.00000   -0.04622   -0.04513
 61 Mn   -0.00000    0.31172    0.38805
 62 Mn    0.00000   -0.13351   -0.02729
 63 O    -0.01204    0.01107   -0.07268
 64 O     0.01204    0.01107   -0.07268
 65 O    -0.00000    0.01199   -0.06860
 66 O     0.00000   -0.06745    0.09017
 67 Mn   -0.00000    0.38092   -0.58219
 68 Mn    0.00000   -0.23610    0.08958
 69 O    -0.17029   -0.01046    0.81028
 70 O     0.17029   -0.01046    0.81028
 71 O    -0.00000    0.08039    0.31557
 72 N    -0.00000    0.10201   -0.27943
 73 N     0.00000   -0.18887    0.23237
 74 O    -0.00000    0.06973   -0.02882

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.885943   24.313458    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.196088   25.214410    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.643293   23.374148    ( 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  14:56:45  -3.91   +inf  -568.036760    3      1      
iter:   2  14:59:32  -2.11  -2.52  -590.368495    37     1      
iter:   3  15:02:20  -2.50  -1.57  -569.318338    3      1      
iter:   4  15:05:08  -2.86  -2.13  -568.182886    4      1      
iter:   5  15:07:56  -3.33  -2.44  -567.839688    3      1      
iter:   6  15:10:38  -3.65  -2.91  -567.808713    3      1      
iter:   7  15:13:23  -3.99  -3.43  -567.810731    2      1      
iter:   8  15:16:09  -4.33  -3.46  -567.808649    2      1      
iter:   9  15:18:56  -4.68  -3.62  -567.807144    2      1      
iter:  10  15:21:43  -4.88  -3.57  -567.808624    3      1      
iter:  11  15:24:29  -5.08  -3.43  -567.807660    2      1      
iter:  12  15:27:15  -5.18  -3.75  -567.807889    2      1      
iter:  13  15:30:03  -5.42  -3.65  -567.806234    2      1      
iter:  14  15:32:50  -5.46  -3.79  -567.807152    2      1      
iter:  15  15:35:37  -5.73  -3.87  -567.808223    2      1      
iter:  16  15:38:24  -5.62  -3.63  -567.808055    2      1      
iter:  17  15:41:11  -5.78  -3.56  -567.806637    2      1      
iter:  18  15:43:58  -6.19  -3.85  -567.806622    2      1      
iter:  19  15:46:44  -6.55  -3.97  -567.806544    2      1      
iter:  20  15:49:32  -6.49  -3.95  -567.806810    2      1      
iter:  21  15:52:13  -6.26  -3.88  -567.805824    2      1      
iter:  22  15:54:59  -6.18  -3.98  -567.806587    3      1      
iter:  23  15:57:44  -5.74  -3.83  -567.808556    2      1      
iter:  24  16:00:31  -5.80  -3.53  -567.806348    2      1      
iter:  25  16:03:17  -6.18  -3.99  -567.806597    2      1      
iter:  26  16:06:04  -6.66  -4.05  -567.806029    2      1      
iter:  27  16:08:49  -7.00  -4.45  -567.806415    2      1      
iter:  28  16:11:36  -7.39  -4.23  -567.806179    2      1      
iter:  29  16:14:22  -7.00  -4.56  -567.806111    2      1      
iter:  30  16:17:08  -6.78  -4.27  -567.806377    2      1      
iter:  31  16:19:54  -6.68  -4.24  -567.806067    2      1      
iter:  32  16:22:41  -6.71  -4.09  -567.806536    2      1      
iter:  33  16:25:28  -6.64  -4.10  -567.806127    2      1      
iter:  34  16:28:13  -6.81  -3.98  -567.806106    2      1      
iter:  35  16:31:00  -7.37  -4.22  -567.806255    2      1      
iter:  36  16:33:41  -7.56  -4.39  -567.806151    2      1      

Converged after 36 iterations.

Dipole moment: (-45.144080, -28.843695, 0.780226) |e|*Ang

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

Kinetic:       +351.914837
Potential:     -473.367766
External:        +0.000000
XC:            -473.167714
Entropy (-ST):   -3.012379
Local:          +28.320681
--------------------------
Free energy:   -569.312340
Extrapolated:  -567.806151

Fermi level: -5.23965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.27613    0.13116
  0   331     -5.23615    0.10917
  0   332     -5.22141    0.10101
  0   333     -5.20949    0.09448

  1   330     -5.31025    0.29757
  1   331     -5.27123    0.25702
  1   332     -5.25071    0.23450
  1   333     -5.23825    0.22067



Forces in eV/Ang:
  0 O    -0.00000    0.00658    1.69426
  1 Mn    0.00000   -0.04648   -2.36615
  2 Mn   -0.00000    0.00378    2.78088
  3 O    -0.92059   -0.00120   -1.01837
  4 O     0.92059   -0.00120   -1.01837
  5 O     0.00000   -0.02561    0.28124
  6 O     0.00000   -0.03712   -0.69412
  7 Mn   -0.00000    0.13737    0.13139
  8 Mn   -0.00000    0.09485   -0.56941
  9 O     0.04251   -0.07073   -0.03761
 10 O    -0.04251   -0.07073   -0.03761
 11 O    -0.00000    0.22618    0.27366
 12 O    -0.00000    0.04511    0.17067
 13 Mn    0.00000   -0.14891   -0.03044
 14 Mn   -0.00000    0.04688   -0.01970
 15 O    -0.03406   -0.01523    0.05745
 16 O     0.03406   -0.01523    0.05745
 17 O     0.00000   -0.04630   -0.23170
 18 O    -0.00000    0.08838    0.13078
 19 Mn    0.00000   -0.12726   -0.18942
 20 Mn   -0.00000    0.13607   -0.45596
 21 O    -0.10815    0.16329    0.15477
 22 O     0.10815    0.16329    0.15477
 23 O     0.00000   -0.09742    0.21232
 24 O     0.00000   -0.01254    1.66091
 25 Mn   -0.00000    0.02713   -2.49918
 26 Mn    0.00000   -0.00144    2.78315
 27 O    -0.91823   -0.00030   -1.02222
 28 O     0.91823   -0.00030   -1.02222
 29 O    -0.00000    0.02224    0.43867
 30 O    -0.00000    0.04622   -0.68678
 31 Mn    0.00000   -0.00605    0.17289
 32 Mn    0.00000   -0.09133   -0.22003
 33 O     0.08122    0.03484   -0.08741
 34 O    -0.08122    0.03484   -0.08741
 35 O     0.00000   -0.23604    0.23869
 36 O     0.00000   -0.11822   -0.12610
 37 Mn    0.00000   -0.01257    0.08036
 38 Mn    0.00000    0.00407   -0.01146
 39 O     0.00941    0.01358   -0.03366
 40 O    -0.00941    0.01358   -0.03366
 41 O     0.00000   -0.15549    0.27536
 42 O     0.00000   -0.02487    0.01309
 43 Mn    0.00000   -0.22627   -0.56252
 44 Mn   -0.00000    0.03410   -3.01609
 45 O    -0.09795   -0.00863    1.02707
 46 O     0.09795   -0.00863    1.02707
 47 O     0.00000   -0.08478    0.48350
 48 O    -0.00000    0.00270    1.62284
 49 Mn   -0.00000    0.01127   -2.39208
 50 Mn    0.00000   -0.00133    2.74504
 51 O    -0.91505    0.00109   -1.01814
 52 O     0.91505    0.00109   -1.01814
 53 O    -0.00000    0.00718    0.40611
 54 O     0.00000   -0.00530   -0.60598
 55 Mn    0.00000   -0.14087    0.18886
 56 Mn   -0.00000    0.05323    0.06708
 57 O     0.01976    0.04503    0.01395
 58 O    -0.01976    0.04503    0.01395
 59 O    -0.00000    0.03227    0.18624
 60 O     0.00000   -0.04573   -0.04253
 61 Mn   -0.00000    0.30604    0.38885
 62 Mn    0.00000   -0.13205   -0.02607
 63 O    -0.01216    0.01256   -0.07161
 64 O     0.01216    0.01256   -0.07161
 65 O    -0.00000    0.01203   -0.06679
 66 O     0.00000   -0.06670    0.08989
 67 Mn   -0.00000    0.37987   -0.57351
 68 Mn    0.00000   -0.23228    0.09155
 69 O    -0.17147   -0.01055    0.81377
 70 O     0.17147   -0.01055    0.81377
 71 O    -0.00000    0.08047    0.32271
 72 N     0.00000   -0.01295   -0.09786
 73 N     0.00000   -0.05318    0.05120
 74 O    -0.00000    0.03779   -0.01090

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.887198   24.312436    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.197196   25.215984    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.643887   23.374722    ( 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  16:57:21  -3.17   +inf  -571.261470    2      1      
iter:   2  17:00:08  -0.28  -1.90  -860.165229    36     1      
iter:   3  17:02:56  -1.65  -1.06  -637.569117    35     1      
iter:   4  17:05:45  -1.67  -1.41  -577.385599    4      1      
iter:   5  17:08:31  -1.98  -1.79  -570.444957    4      1      
iter:   6  17:11:18  -2.17  -1.97  -567.969401    3      1      
iter:   7  17:14:01  -2.01  -2.67  -571.613192    3      1      
iter:   8  17:16:44  -2.69  -1.89  -568.088657    3      1      
iter:   9  17:19:29  -3.06  -2.46  -567.928044    3      1      
iter:  10  17:22:16  -3.42  -2.62  -567.850206    3      1      
iter:  11  17:25:02  -3.47  -2.84  -568.109754    3      1      
iter:  12  17:27:50  -3.56  -2.43  -567.849543    3      1      
iter:  13  17:30:37  -4.00  -2.98  -567.812688    3      1      
iter:  14  17:33:25  -4.26  -3.49  -567.811611    3      1      
iter:  15  17:36:13  -4.36  -3.42  -567.817646    2      1      
iter:  16  17:39:00  -4.57  -3.22  -567.822386    2      1      
iter:  17  17:41:47  -4.75  -3.14  -567.811845    2      1      
iter:  18  17:44:35  -4.86  -3.54  -567.807520    2      1      
iter:  19  17:47:24  -5.10  -3.50  -567.808876    2      1      
iter:  20  17:50:10  -5.43  -3.52  -567.813142    3      1      
iter:  21  17:52:58  -5.28  -3.33  -567.809750    2      1      
iter:  22  17:55:45  -5.21  -3.62  -567.808916    2      1      
iter:  23  17:58:27  -5.30  -3.54  -567.809191    2      1      
iter:  24  18:01:10  -5.51  -3.64  -567.807472    2      1      
iter:  25  18:03:58  -5.96  -3.55  -567.808538    2      1      
iter:  26  18:06:44  -5.61  -3.60  -567.807586    2      1      
iter:  27  18:09:31  -5.45  -3.53  -567.809506    3      1      
iter:  28  18:12:18  -5.56  -3.56  -567.807312    2      1      
iter:  29  18:15:04  -5.73  -3.74  -567.807637    2      1      
iter:  30  18:17:50  -6.15  -3.77  -567.807649    2      1      
iter:  31  18:20:37  -6.66  -3.78  -567.807318    2      1      
iter:  32  18:23:24  -5.80  -3.97  -567.805743    2      1      
iter:  33  18:26:09  -5.93  -3.61  -567.806786    2      1      
iter:  34  18:28:56  -6.16  -3.88  -567.807690    2      1      
iter:  35  18:31:44  -6.59  -3.62  -567.807119    2      1      
iter:  36  18:34:31  -6.50  -3.77  -567.806469    2      1      
iter:  37  18:37:16  -6.16  -4.01  -567.807075    2      1      
iter:  38  18:39:53  -6.38  -3.93  -567.806279    2      1      
iter:  39  18:42:39  -6.82  -3.87  -567.806650    2      1      
iter:  40  18:45:25  -6.34  -3.87  -567.806198    2      1      
iter:  41  18:48:13  -6.33  -3.87  -567.806765    2      1      
iter:  42  18:50:59  -6.39  -3.99  -567.806158    2      1      
iter:  43  18:53:45  -6.46  -4.00  -567.806760    2      1      
iter:  44  18:56:31  -6.53  -3.87  -567.807205    2      1      
iter:  45  18:59:18  -6.73  -3.89  -567.806460    2      1      
iter:  46  19:02:06  -6.35  -4.02  -567.806462    2      1      
iter:  47  19:04:52  -6.18  -3.72  -567.805922    2      1      
iter:  48  19:07:38  -5.94  -3.97  -567.806661    2      1      
iter:  49  19:10:24  -6.11  -3.84  -567.806336    2      1      
iter:  50  19:13:11  -6.47  -4.00  -567.806451    2      1      
iter:  51  19:15:57  -7.06  -3.98  -567.805964    2      1      
iter:  52  19:18:44  -7.11  -4.06  -567.806383    2      1      
iter:  53  19:21:31  -6.79  -4.11  -567.806477    2      1      
iter:  54  19:24:17  -6.77  -3.79  -567.806239    2      1      
iter:  55  19:27:02  -6.81  -4.05  -567.805978    2      1      
iter:  56  19:29:44  -6.08  -3.97  -567.806758    2      1      
iter:  57  19:32:32  -6.08  -3.66  -567.806806    2      1      
iter:  58  19:35:20  -6.48  -3.92  -567.805802    2      1      
iter:  59  19:38:07  -6.78  -4.08  -567.806048    2      1      
iter:  60  19:40:55  -7.00  -4.25  -567.805910    2      1      
iter:  61  19:43:41  -7.30  -4.28  -567.805867    2      1      
iter:  62  19:46:28  -6.72  -4.22  -567.806047    2      1      
iter:  63  19:49:14  -6.73  -3.96  -567.805865    2      1      
iter:  64  19:52:00  -7.17  -4.23  -567.805933    2      1      
iter:  65  19:54:46  -7.07  -4.33  -567.805837    2      1      
iter:  66  19:57:32  -6.95  -4.02  -567.805586    2      1      
iter:  67  20:00:18  -6.79  -4.11  -567.805904    2      1      
iter:  68  20:03:05  -6.65  -4.25  -567.806292    2      1      
iter:  69  20:05:51  -6.31  -4.03  -567.805983    2      1      
iter:  70  20:08:37  -6.50  -3.84  -567.805753    2      1      
iter:  71  20:11:24  -7.03  -4.35  -567.805686    2      1      
iter:  72  20:14:10  -7.56  -4.41  -567.805712    2      1      

Converged after 72 iterations.

Dipole moment: (-45.144378, -28.841515, 0.772004) |e|*Ang

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

Kinetic:       +351.917017
Potential:     -473.383946
External:        +0.000000
XC:            -473.152219
Entropy (-ST):   -3.012326
Local:          +28.319599
--------------------------
Free energy:   -569.311875
Extrapolated:  -567.805712

Fermi level: -5.24843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.28510    0.13126
  0   331     -5.24497    0.10919
  0   332     -5.23090    0.10139
  0   333     -5.21841    0.09456

  1   330     -5.31941    0.29794
  1   331     -5.27975    0.25673
  1   332     -5.25923    0.23421
  1   333     -5.24725    0.22091



Forces in eV/Ang:
  0 O    -0.00000    0.00578    1.69841
  1 Mn    0.00000   -0.04735   -2.36919
  2 Mn   -0.00000    0.00276    2.77933
  3 O    -0.92235   -0.00176   -1.01844
  4 O     0.92235   -0.00176   -1.01844
  5 O     0.00000   -0.02606    0.27957
  6 O     0.00000   -0.03720   -0.69684
  7 Mn   -0.00000    0.13723    0.13106
  8 Mn   -0.00000    0.09470   -0.57082
  9 O     0.04303   -0.07070   -0.03834
 10 O    -0.04303   -0.07070   -0.03834
 11 O    -0.00000    0.22660    0.27156
 12 O    -0.00000    0.04532    0.16843
 13 Mn    0.00000   -0.15165   -0.02905
 14 Mn   -0.00000    0.04754   -0.02232
 15 O    -0.03416   -0.01346    0.05732
 16 O     0.03416   -0.01346    0.05732
 17 O     0.00000   -0.04598   -0.23163
 18 O    -0.00000    0.08979    0.13317
 19 Mn    0.00000   -0.12717   -0.19625
 20 Mn   -0.00000    0.13990   -0.45672
 21 O    -0.10731    0.16353    0.15065
 22 O     0.10731    0.16353    0.15065
 23 O     0.00000   -0.09686    0.20602
 24 O     0.00000   -0.01186    1.66508
 25 Mn   -0.00000    0.02704   -2.50050
 26 Mn    0.00000   -0.00060    2.78162
 27 O    -0.92005   -0.00044   -1.02227
 28 O     0.92005   -0.00044   -1.02227
 29 O    -0.00000    0.02263    0.43703
 30 O    -0.00000    0.04633   -0.68925
 31 Mn    0.00000   -0.00607    0.17265
 32 Mn    0.00000   -0.09115   -0.22164
 33 O     0.08160    0.03487   -0.08808
 34 O    -0.08160    0.03487   -0.08808
 35 O     0.00000   -0.23632    0.23693
 36 O     0.00000   -0.11847   -0.12752
 37 Mn    0.00000   -0.01382    0.07965
 38 Mn    0.00000    0.00406   -0.01318
 39 O     0.00935    0.01423   -0.03367
 40 O    -0.00935    0.01423   -0.03367
 41 O     0.00000   -0.15598    0.28230
 42 O     0.00000   -0.02524    0.01462
 43 Mn    0.00000   -0.22563   -0.56661
 44 Mn   -0.00000    0.03659   -3.01132
 45 O    -0.09823   -0.00468    1.02355
 46 O     0.09823   -0.00468    1.02355
 47 O     0.00000   -0.08495    0.47733
 48 O    -0.00000    0.00284    1.62656
 49 Mn   -0.00000    0.01226   -2.39496
 50 Mn    0.00000   -0.00115    2.74354
 51 O    -0.91676    0.00180   -1.01817
 52 O     0.91676    0.00180   -1.01817
 53 O    -0.00000    0.00722    0.40452
 54 O     0.00000   -0.00528   -0.60927
 55 Mn    0.00000   -0.14077    0.18855
 56 Mn   -0.00000    0.05329    0.06572
 57 O     0.02022    0.04494    0.01319
 58 O    -0.02022    0.04494    0.01319
 59 O    -0.00000    0.03214    0.18419
 60 O     0.00000   -0.04658   -0.04517
 61 Mn   -0.00000    0.31235    0.38878
 62 Mn    0.00000   -0.13425   -0.02742
 63 O    -0.01206    0.01058   -0.07177
 64 O     0.01206    0.01058   -0.07177
 65 O    -0.00000    0.01150   -0.06716
 66 O     0.00000   -0.06686    0.09118
 67 Mn   -0.00000    0.38078   -0.57854
 68 Mn    0.00000   -0.23540    0.09091
 69 O    -0.17144   -0.01388    0.81194
 70 O     0.17144   -0.01388    0.81194
 71 O    -0.00000    0.07967    0.31500
 72 N     0.00000   -0.25384    0.22047
 73 N    -0.00000    0.11195   -0.18856
 74 O    -0.00000    0.10968   -0.12242

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.889039   24.313851    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.200675   25.216940    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.645764   23.374212    ( 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  20:20:26  -3.70   +inf  -568.318238    3      1      
iter:   2  20:23:14  -1.64  -2.36  -631.161323    3      1      
iter:   3  20:26:02  -2.16  -1.41  -570.680354    3      1      
iter:   4  20:28:50  -2.62  -2.04  -568.205038    3      1      
iter:   5  20:31:36  -2.90  -2.37  -567.869154    3      1      
iter:   6  20:34:23  -3.28  -2.76  -567.824796    3      1      
iter:   7  20:37:09  -3.60  -3.11  -567.820581    2      1      
iter:   8  20:39:57  -3.98  -3.08  -567.817888    3      1      
iter:   9  20:42:44  -4.31  -3.28  -567.810050    3      1      
iter:  10  20:45:32  -4.48  -3.60  -567.809252    2      1      
iter:  11  20:48:19  -4.84  -3.66  -567.809598    2      1      
iter:  12  20:51:06  -4.94  -3.48  -567.807427    2      1      
iter:  13  20:53:53  -5.16  -3.77  -567.807343    2      1      
iter:  14  20:56:40  -5.14  -3.78  -567.806357    2      1      
iter:  15  20:59:28  -5.37  -3.51  -567.807310    3      1      
iter:  16  21:02:10  -5.78  -3.63  -567.806526    2      1      
iter:  17  21:04:55  -5.76  -4.01  -567.806602    2      1      
iter:  18  21:07:42  -6.16  -3.78  -567.805912    2      1      
iter:  19  21:10:29  -6.37  -4.18  -567.806183    2      1      
iter:  20  21:13:15  -6.31  -4.25  -567.806838    2      1      
iter:  21  21:16:02  -6.28  -3.94  -567.805984    2      1      
iter:  22  21:18:47  -6.57  -4.04  -567.805832    2      1      
iter:  23  21:21:34  -6.59  -4.21  -567.806085    2      1      
iter:  24  21:24:20  -6.49  -4.14  -567.806427    2      1      
iter:  25  21:27:06  -6.64  -4.07  -567.806169    2      1      
iter:  26  21:29:52  -6.95  -4.03  -567.805733    2      1      
iter:  27  21:32:39  -6.96  -4.29  -567.806140    2      1      
iter:  28  21:35:25  -6.94  -4.05  -567.806072    2      1      
iter:  29  21:38:10  -7.37  -4.47  -567.805945    2      1      
iter:  30  21:40:57  -7.13  -4.45  -567.805781    2      1      
iter:  31  21:43:45  -6.78  -4.28  -567.806157    2      1      
iter:  32  21:46:23  -6.86  -4.04  -567.806212    2      1      
iter:  33  21:49:11  -7.18  -4.31  -567.805932    2      1      
iter:  34  21:51:58  -7.24  -4.28  -567.805870    2      1      
iter:  35  21:54:45  -7.90  -4.39  -567.805892    2      1      

Converged after 35 iterations.

Dipole moment: (-45.144064, -28.842671, 0.773504) |e|*Ang

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

Kinetic:       +351.974158
Potential:     -473.426698
External:        +0.000000
XC:            -473.162055
Entropy (-ST):   -3.012278
Local:          +28.314841
--------------------------
Free energy:   -569.312031
Extrapolated:  -567.805892

Fermi level: -5.24648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.28315    0.13126
  0   331     -5.24304    0.10920
  0   332     -5.22881    0.10132
  0   333     -5.21640    0.09452

  1   330     -5.31739    0.29786
  1   331     -5.27798    0.25693
  1   332     -5.25730    0.23423
  1   333     -5.24520    0.22080



Forces in eV/Ang:
  0 O    -0.00000    0.00542    1.69528
  1 Mn    0.00000   -0.04752   -2.36939
  2 Mn   -0.00000    0.00256    2.77984
  3 O    -0.92213   -0.00192   -1.01837
  4 O     0.92213   -0.00192   -1.01837
  5 O     0.00000   -0.02620    0.28105
  6 O     0.00000   -0.03735   -0.69851
  7 Mn   -0.00000    0.13712    0.13070
  8 Mn   -0.00000    0.09454   -0.57032
  9 O     0.04290   -0.07077   -0.03862
 10 O    -0.04290   -0.07077   -0.03862
 11 O    -0.00000    0.22629    0.27259
 12 O    -0.00000    0.04549    0.16957
 13 Mn    0.00000   -0.15148   -0.02950
 14 Mn   -0.00000    0.04668   -0.02104
 15 O    -0.03445   -0.01411    0.05699
 16 O     0.03445   -0.01411    0.05699
 17 O     0.00000   -0.04582   -0.23301
 18 O    -0.00000    0.08900    0.13140
 19 Mn    0.00000   -0.12716   -0.19656
 20 Mn   -0.00000    0.13927   -0.45739
 21 O    -0.10795    0.16354    0.15027
 22 O     0.10795    0.16354    0.15027
 23 O     0.00000   -0.09751    0.20621
 24 O     0.00000   -0.01159    1.66196
 25 Mn   -0.00000    0.02698   -2.50007
 26 Mn    0.00000   -0.00046    2.78205
 27 O    -0.91984   -0.00048   -1.02214
 28 O     0.91984   -0.00048   -1.02214
 29 O    -0.00000    0.02276    0.43846
 30 O    -0.00000    0.04642   -0.69087
 31 Mn    0.00000   -0.00610    0.17205
 32 Mn    0.00000   -0.09103   -0.22101
 33 O     0.08150    0.03477   -0.08832
 34 O    -0.08150    0.03477   -0.08832
 35 O     0.00000   -0.23611    0.23797
 36 O     0.00000   -0.11854   -0.12682
 37 Mn    0.00000   -0.01309    0.07930
 38 Mn    0.00000    0.00479   -0.01211
 39 O     0.00907    0.01416   -0.03400
 40 O    -0.00907    0.01416   -0.03400
 41 O     0.00000   -0.15628    0.27997
 42 O     0.00000   -0.02512    0.01299
 43 Mn    0.00000   -0.22567   -0.56620
 44 Mn   -0.00000    0.03650   -3.00957
 45 O    -0.09675   -0.00599    1.02298
 46 O     0.09675   -0.00599    1.02298
 47 O     0.00000   -0.08481    0.47787
 48 O    -0.00000    0.00294    1.62351
 49 Mn   -0.00000    0.01244   -2.39504
 50 Mn    0.00000   -0.00110    2.74435
 51 O    -0.91651    0.00199   -1.01811
 52 O     0.91651    0.00199   -1.01811
 53 O    -0.00000    0.00725    0.40583
 54 O     0.00000   -0.00526   -0.61101
 55 Mn    0.00000   -0.14063    0.18811
 56 Mn   -0.00000    0.05337    0.06617
 57 O     0.02012    0.04512    0.01297
 58 O    -0.02012    0.04512    0.01297
 59 O    -0.00000    0.03213    0.18550
 60 O     0.00000   -0.04677   -0.04421
 61 Mn   -0.00000    0.31042    0.38827
 62 Mn    0.00000   -0.13372   -0.02657
 63 O    -0.01224    0.01136   -0.07213
 64 O     0.01224    0.01136   -0.07213
 65 O    -0.00000    0.01223   -0.06847
 66 O     0.00000   -0.06727    0.09002
 67 Mn   -0.00000    0.37995   -0.57779
 68 Mn    0.00000   -0.23542    0.09137
 69 O    -0.17021   -0.01263    0.80963
 70 O     0.17021   -0.01263    0.80963
 71 O    -0.00000    0.08009    0.31750
 72 N     0.00000   -0.15857    0.11898
 73 N    -0.00000    0.06792   -0.09081
 74 O    -0.00000    0.08684   -0.08480

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.906333   24.324215    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.228250   25.226027    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.660588   23.370324    ( 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  22:22:51  -2.48   +inf  -568.509597    3      1      
iter:   2  22:25:38  -1.44  -2.24  -652.533547    4      1      
iter:   3  22:28:20  -2.04  -1.36  -571.918392    3      1      
iter:   4  22:31:07  -2.49  -1.96  -568.094192    3      1      
iter:   5  22:33:55  -2.72  -2.42  -567.855159    3      1      
iter:   6  22:36:43  -3.10  -2.86  -567.965704    3      1      
iter:   7  22:39:30  -3.42  -2.56  -567.818241    3      1      
iter:   8  22:42:17  -3.64  -3.03  -567.948687    3      1      
iter:   9  22:45:03  -3.63  -2.61  -567.845084    3      1      
iter:  10  22:47:48  -3.69  -2.89  -567.859048    3      1      
iter:  11  22:50:35  -4.04  -2.84  -567.838003    2      1      
iter:  12  22:53:22  -4.15  -2.88  -567.819975    2      1      
iter:  13  22:56:09  -4.35  -2.97  -567.817009    3      1      
iter:  14  22:58:56  -4.44  -3.15  -567.815532    2      1      
iter:  15  23:01:44  -4.88  -3.04  -567.803883    2      1      
iter:  16  23:04:30  -4.96  -3.41  -567.801743    2      1      
iter:  17  23:07:18  -4.79  -3.54  -567.811218    2      1      
iter:  18  23:10:02  -5.03  -3.16  -567.802814    2      1      
iter:  19  23:12:43  -4.96  -3.48  -567.801870    3      1      
iter:  20  23:15:28  -5.00  -3.25  -567.811881    3      1      
iter:  21  23:18:14  -5.34  -3.14  -567.799811    2      1      
iter:  22  23:21:01  -5.63  -3.67  -567.800479    2      1      
iter:  23  23:23:48  -5.48  -3.78  -567.800419    2      1      
iter:  24  23:26:35  -5.54  -3.49  -567.800149    2      1      
iter:  25  23:29:22  -5.14  -3.61  -567.807787    3      1      
iter:  26  23:32:08  -5.03  -3.30  -567.808817    2      1      
iter:  27  23:34:55  -5.29  -3.15  -567.801317    2      1      
iter:  28  23:37:41  -5.67  -3.50  -567.799020    2      1      
iter:  29  23:40:28  -5.87  -3.77  -567.800031    2      1      
iter:  30  23:43:15  -5.79  -3.80  -567.799667    2      1      
iter:  31  23:46:03  -5.59  -3.67  -567.798928    2      1      
iter:  32  23:48:50  -5.37  -3.56  -567.804714    2      1      
iter:  33  23:51:36  -5.36  -3.32  -567.803516    2      1      
iter:  34  23:54:19  -5.44  -3.35  -567.800448    2      1      
iter:  35  23:57:03  -5.88  -3.66  -567.798917    2      1      
iter:  36  23:59:51  -5.85  -3.88  -567.799487    2      1      
iter:  37  00:02:38  -6.01  -3.84  -567.800752    2      1      
iter:  38  00:05:26  -5.86  -3.73  -567.799494    2      1      
iter:  39  00:08:13  -5.77  -3.70  -567.801384    2      1      
iter:  40  00:11:00  -5.60  -3.40  -567.799445    2      1      
iter:  41  00:13:46  -5.95  -3.64  -567.799228    2      1      
iter:  42  00:16:34  -6.00  -4.01  -567.799040    2      1      
iter:  43  00:19:21  -6.37  -3.89  -567.798374    2      1      
iter:  44  00:22:09  -6.36  -3.97  -567.799048    2      1      
iter:  45  00:24:57  -6.09  -3.96  -567.800907    2      1      
iter:  46  00:27:45  -5.95  -3.57  -567.799494    2      1      
iter:  47  00:30:34  -6.23  -3.70  -567.798602    2      1      
iter:  48  00:33:21  -6.25  -4.15  -567.799003    2      1      
iter:  49  00:36:10  -6.52  -4.00  -567.799363    2      1      
iter:  50  00:38:56  -6.75  -4.05  -567.798740    2      1      
iter:  51  00:41:35  -6.49  -4.29  -567.798623    2      1      
iter:  52  00:44:21  -6.42  -3.83  -567.799067    2      1      
iter:  53  00:47:08  -6.62  -3.87  -567.799003    2      1      
iter:  54  00:49:55  -6.59  -4.13  -567.798871    2      1      
iter:  55  00:52:42  -6.59  -4.09  -567.798472    2      1      
iter:  56  00:55:29  -6.83  -4.15  -567.798822    2      1      
iter:  57  00:58:17  -6.71  -4.33  -567.799363    2      1      
iter:  58  01:01:04  -6.62  -4.08  -567.798925    2      1      
iter:  59  01:03:53  -6.71  -3.86  -567.798583    2      1      
iter:  60  01:06:40  -6.85  -4.18  -567.798739    2      1      
iter:  61  01:09:28  -6.63  -4.18  -567.799085    2      1      
iter:  62  01:12:16  -6.74  -4.16  -567.798564    2      1      
iter:  63  01:15:04  -6.79  -4.36  -567.798327    2      1      
iter:  64  01:17:52  -6.53  -4.17  -567.799354    2      1      
iter:  65  01:20:38  -6.54  -3.85  -567.799129    2      1      
iter:  66  01:23:16  -6.92  -3.98  -567.798831    2      1      
iter:  67  01:26:03  -6.73  -4.25  -567.798589    2      1      
iter:  68  01:28:51  -6.73  -4.26  -567.798980    2      1      
iter:  69  01:31:37  -7.08  -4.32  -567.799073    2      1      
iter:  70  01:34:24  -6.73  -4.28  -567.798626    2      1      
iter:  71  01:37:10  -6.53  -3.97  -567.798809    2      1      
iter:  72  01:39:57  -6.84  -3.84  -567.798642    2      1      
iter:  73  01:42:45  -7.04  -4.43  -567.798822    2      1      
iter:  74  01:45:33  -6.97  -4.46  -567.798557    2      1      
iter:  75  01:48:20  -7.51  -4.47  -567.798571    2      1      

Converged after 75 iterations.

Dipole moment: (-45.143844, -28.848311, 0.795608) |e|*Ang

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

Kinetic:       +351.968897
Potential:     -473.421001
External:        +0.000000
XC:            -473.154456
Entropy (-ST):   -3.012557
Local:          +28.314267
--------------------------
Free energy:   -569.304849
Extrapolated:  -567.798571

Fermi level: -5.22442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.26145    0.13145
  0   331     -5.22114    0.10929
  0   332     -5.20740    0.10168
  0   333     -5.19446    0.09459

  1   330     -5.29574    0.29827
  1   331     -5.25542    0.25640
  1   332     -5.23504    0.23401
  1   333     -5.22319    0.22085



Forces in eV/Ang:
  0 O    -0.00000    0.00508    1.69257
  1 Mn    0.00000   -0.04784   -2.37133
  2 Mn   -0.00000    0.00221    2.78321
  3 O    -0.92157   -0.00208   -1.01910
  4 O     0.92157   -0.00208   -1.01910
  5 O     0.00000   -0.02631    0.28215
  6 O     0.00000   -0.03725   -0.69492
  7 Mn   -0.00000    0.13731    0.13153
  8 Mn   -0.00000    0.09444   -0.57085
  9 O     0.04294   -0.07069   -0.03830
 10 O    -0.04294   -0.07069   -0.03830
 11 O    -0.00000    0.22645    0.27173
 12 O    -0.00000    0.04584    0.16802
 13 Mn    0.00000   -0.15304   -0.02932
 14 Mn   -0.00000    0.04707   -0.02278
 15 O    -0.03453   -0.01369    0.05638
 16 O     0.03453   -0.01369    0.05638
 17 O     0.00000   -0.04573   -0.23297
 18 O    -0.00000    0.08889    0.13266
 19 Mn    0.00000   -0.12885   -0.20529
 20 Mn   -0.00000    0.14170   -0.45639
 21 O    -0.10693    0.16351    0.15159
 22 O     0.10693    0.16351    0.15159
 23 O     0.00000   -0.09741    0.20946
 24 O     0.00000   -0.01129    1.65897
 25 Mn   -0.00000    0.02689   -2.50114
 26 Mn    0.00000   -0.00017    2.78536
 27 O    -0.91941   -0.00052   -1.02291
 28 O     0.91941   -0.00052   -1.02291
 29 O    -0.00000    0.02282    0.43971
 30 O    -0.00000    0.04635   -0.68740
 31 Mn    0.00000   -0.00628    0.17295
 32 Mn    0.00000   -0.09104   -0.22165
 33 O     0.08159    0.03480   -0.08793
 34 O    -0.08159    0.03480   -0.08793
 35 O     0.00000   -0.23623    0.23691
 36 O     0.00000   -0.11933   -0.12803
 37 Mn    0.00000   -0.01485    0.07837
 38 Mn    0.00000    0.00511   -0.01357
 39 O     0.00987    0.01412   -0.03425
 40 O    -0.00987    0.01412   -0.03425
 41 O     0.00000   -0.15634    0.27438
 42 O     0.00000   -0.02514    0.01375
 43 Mn    0.00000   -0.22325   -0.57139
 44 Mn   -0.00000    0.03263   -3.00435
 45 O    -0.09686   -0.00981    1.02479
 46 O     0.09686   -0.00981    1.02479
 47 O     0.00000   -0.08595    0.47690
 48 O    -0.00000    0.00297    1.62008
 49 Mn   -0.00000    0.01283   -2.39703
 50 Mn    0.00000   -0.00103    2.74802
 51 O    -0.91600    0.00218   -1.01883
 52 O     0.91600    0.00218   -1.01883
 53 O    -0.00000    0.00730    0.40697
 54 O     0.00000   -0.00525   -0.60738
 55 Mn    0.00000   -0.14060    0.18888
 56 Mn   -0.00000    0.05352    0.06547
 57 O     0.02013    0.04500    0.01337
 58 O    -0.02013    0.04500    0.01337
 59 O    -0.00000    0.03221    0.18440
 60 O     0.00000   -0.04613   -0.04586
 61 Mn   -0.00000    0.31484    0.38821
 62 Mn    0.00000   -0.13426   -0.02764
 63 O    -0.01236    0.01095   -0.07245
 64 O     0.01236    0.01095   -0.07245
 65 O    -0.00000    0.01241   -0.06865
 66 O     0.00000   -0.06738    0.09013
 67 Mn   -0.00000    0.38002   -0.58307
 68 Mn    0.00000   -0.23664    0.09135
 69 O    -0.16983   -0.00780    0.80853
 70 O     0.16983   -0.00780    0.80853
 71 O    -0.00000    0.08063    0.32098
 72 N    -0.00000    0.68770   -1.02472
 73 N     0.00000   -0.50702    0.54459
 74 O     0.00000   -0.33873    0.41156

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.903321   24.320036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.223947   25.225602    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.657765   23.372561    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:29:12  -3.43   +inf  -568.452048    3      1      
iter:   2  02:32:00  -1.48  -2.26  -645.686340    3      1      
iter:   3  02:34:47  -2.10  -1.36  -570.663323    3      1      
iter:   4  02:37:35  -2.60  -1.99  -568.268405    3      1      
iter:   5  02:40:21  -2.68  -2.32  -567.896268    3      1      
iter:   6  02:43:08  -3.10  -2.65  -567.830669    3      1      
iter:   7  02:45:55  -3.27  -3.01  -567.920522    3      1      
iter:   8  02:48:41  -3.81  -2.68  -567.807932    3      1      
iter:   9  02:51:18  -4.03  -3.53  -567.814109    2      1      
iter:  10  02:53:56  -4.30  -3.18  -567.806894    2      1      
iter:  11  02:56:43  -4.49  -3.60  -567.817682    3      1      
iter:  12  02:59:31  -4.48  -3.16  -567.815244    2      1      
iter:  13  03:02:18  -4.64  -3.10  -567.806299    3      1      
iter:  14  03:05:06  -4.93  -3.45  -567.805604    2      1      
iter:  15  03:07:51  -5.32  -3.62  -567.805154    2      1      
iter:  16  03:10:38  -5.59  -3.62  -567.804367    2      1      
iter:  17  03:13:24  -5.76  -3.99  -567.803716    2      1      
iter:  18  03:16:10  -5.51  -3.76  -567.806584    3      1      
iter:  19  03:18:56  -5.70  -3.61  -567.804581    2      1      
iter:  20  03:21:42  -5.64  -3.69  -567.803955    2      1      
iter:  21  03:24:29  -5.63  -3.69  -567.803922    2      1      
iter:  22  03:27:18  -5.94  -3.71  -567.804122    2      1      
iter:  23  03:30:04  -6.29  -3.66  -567.804031    2      1      
iter:  24  03:32:51  -6.36  -4.18  -567.803322    2      1      
iter:  25  03:35:38  -6.27  -3.89  -567.803785    2      1      
iter:  26  03:38:17  -6.32  -4.05  -567.804090    2      1      
iter:  27  03:41:04  -5.97  -3.94  -567.804602    2      1      
iter:  28  03:43:52  -5.90  -3.72  -567.805313    2      1      
iter:  29  03:46:38  -6.14  -3.56  -567.803094    2      1      
iter:  30  03:49:26  -6.29  -4.10  -567.804008    2      1      
iter:  31  03:52:13  -6.54  -4.01  -567.803398    2      1      
iter:  32  03:55:01  -6.73  -4.11  -567.803078    2      1      
iter:  33  03:57:47  -6.57  -4.17  -567.803347    2      1      
iter:  34  04:00:34  -6.28  -3.98  -567.804440    2      1      
iter:  35  04:03:23  -6.23  -3.63  -567.804001    2      1      
iter:  36  04:06:10  -6.32  -4.09  -567.803120    2      1      
iter:  37  04:08:58  -6.52  -3.91  -567.803265    2      1      
iter:  38  04:11:45  -6.83  -4.25  -567.803577    2      1      
iter:  39  04:14:32  -7.21  -4.33  -567.803442    2      1      
iter:  40  04:17:18  -6.71  -4.16  -567.803571    2      1      
iter:  41  04:20:07  -6.63  -3.87  -567.803075    2      1      
iter:  42  04:22:50  -6.64  -4.23  -567.803804    2      1      
iter:  43  04:25:33  -6.77  -4.11  -567.803491    2      1      
iter:  44  04:28:20  -6.81  -4.27  -567.803029    2      1      
iter:  45  04:31:06  -7.29  -4.27  -567.803180    2      1      
iter:  46  04:33:52  -7.15  -4.37  -567.803390    2      1      
iter:  47  04:36:39  -7.12  -4.13  -567.803394    2      1      
iter:  48  04:39:26  -7.17  -4.45  -567.803065    2      1      
iter:  49  04:42:12  -7.23  -4.29  -567.803107    2      1      
iter:  50  04:44:58  -6.95  -4.46  -567.803584    2      1      
iter:  51  04:47:46  -7.16  -4.24  -567.803335    2      1      
iter:  52  04:50:33  -7.25  -4.24  -567.803147    2      1      
iter:  53  04:53:21  -7.29  -4.37  -567.803116    2      1      
iter:  54  04:56:07  -7.40  -4.51  -567.803368    2      1      
iter:  55  04:58:54  -7.67  -4.53  -567.803312    2      1      

Converged after 55 iterations.

Dipole moment: (-45.144112, -28.845216, 0.786949) |e|*Ang

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

Kinetic:       +351.907546
Potential:     -473.383272
External:        +0.000000
XC:            -473.149361
Entropy (-ST):   -3.012123
Local:          +28.327836
--------------------------
Free energy:   -569.309373
Extrapolated:  -567.803312

Fermi level: -5.23382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.27082    0.13144
  0   331     -5.23057    0.10931
  0   332     -5.21670    0.10162
  0   333     -5.20378    0.09455

  1   330     -5.30504    0.29817
  1   331     -5.26467    0.25624
  1   332     -5.24453    0.23411
  1   333     -5.23251    0.22077



Forces in eV/Ang:
  0 O    -0.00000    0.00505    1.69155
  1 Mn    0.00000   -0.04791   -2.37568
  2 Mn   -0.00000    0.00193    2.78203
  3 O    -0.91966   -0.00213   -1.01908
  4 O     0.91966   -0.00213   -1.01908
  5 O     0.00000   -0.02633    0.28115
  6 O     0.00000   -0.03740   -0.69445
  7 Mn   -0.00000    0.13697    0.13111
  8 Mn   -0.00000    0.09382   -0.57122
  9 O     0.04226   -0.07081   -0.03875
 10 O    -0.04226   -0.07081   -0.03875
 11 O    -0.00000    0.22641    0.27243
 12 O    -0.00000    0.04580    0.16781
 13 Mn    0.00000   -0.15400   -0.02902
 14 Mn   -0.00000    0.04703   -0.02258
 15 O    -0.03467   -0.01342    0.05675
 16 O     0.03467   -0.01342    0.05675
 17 O     0.00000   -0.04597   -0.23013
 18 O    -0.00000    0.08896    0.13325
 19 Mn    0.00000   -0.12845   -0.19952
 20 Mn   -0.00000    0.13904   -0.45523
 21 O    -0.10720    0.16336    0.15059
 22 O     0.10720    0.16336    0.15059
 23 O     0.00000   -0.09821    0.20841
 24 O     0.00000   -0.01138    1.65797
 25 Mn   -0.00000    0.02662   -2.50540
 26 Mn    0.00000   -0.00007    2.78411
 27 O    -0.91749   -0.00064   -1.02293
 28 O     0.91749   -0.00064   -1.02293
 29 O    -0.00000    0.02279    0.43862
 30 O    -0.00000    0.04648   -0.68684
 31 Mn    0.00000   -0.00638    0.17212
 32 Mn    0.00000   -0.09065   -0.22209
 33 O     0.08082    0.03471   -0.08841
 34 O    -0.08082    0.03471   -0.08841
 35 O     0.00000   -0.23621    0.23772
 36 O     0.00000   -0.11952   -0.12780
 37 Mn    0.00000   -0.01520    0.07859
 38 Mn    0.00000    0.00541   -0.01385
 39 O     0.00988    0.01410   -0.03416
 40 O    -0.00988    0.01410   -0.03416
 41 O     0.00000   -0.15598    0.27806
 42 O     0.00000   -0.02496    0.01448
 43 Mn    0.00000   -0.22523   -0.57090
 44 Mn   -0.00000    0.03822   -3.01444
 45 O    -0.09618   -0.00980    1.02596
 46 O     0.09618   -0.00980    1.02596
 47 O     0.00000   -0.08507    0.47794
 48 O    -0.00000    0.00310    1.61909
 49 Mn   -0.00000    0.01316   -2.40123
 50 Mn    0.00000   -0.00085    2.74696
 51 O    -0.91408    0.00234   -1.01883
 52 O     0.91408    0.00234   -1.01883
 53 O    -0.00000    0.00736    0.40600
 54 O     0.00000   -0.00522   -0.60696
 55 Mn    0.00000   -0.14015    0.18843
 56 Mn   -0.00000    0.05383    0.06509
 57 O     0.01940    0.04520    0.01291
 58 O    -0.01940    0.04520    0.01291
 59 O    -0.00000    0.03230    0.18524
 60 O     0.00000   -0.04615   -0.04637
 61 Mn   -0.00000    0.31740    0.38817
 62 Mn    0.00000   -0.13467   -0.02753
 63 O    -0.01252    0.01078   -0.07223
 64 O     0.01252    0.01078   -0.07223
 65 O    -0.00000    0.01254   -0.06594
 66 O     0.00000   -0.06662    0.09091
 67 Mn   -0.00000    0.38104   -0.58181
 68 Mn    0.00000   -0.23474    0.09188
 69 O    -0.16953   -0.00775    0.81127
 70 O     0.16953   -0.00775    0.81127
 71 O    -0.00000    0.08095    0.31855
 72 N    -0.00000    0.37931   -0.54004
 73 N     0.00000   -0.27826    0.20188
 74 O     0.00000   -0.24125    0.21941

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.905241   24.316562    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.225629   25.226391    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.655716   23.375548    ( 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  05:36:41  -3.42   +inf  -568.557527    3      1      
iter:   2  05:39:29  -1.43  -2.22  -659.829233    3      1      
iter:   3  05:42:14  -2.09  -1.29  -575.351100    3      1      
iter:   4  05:45:02  -2.28  -1.79  -568.170946    3      1      
iter:   5  05:47:48  -2.67  -2.47  -567.997766    3      1      
iter:   6  05:50:36  -2.90  -2.55  -567.857482    3      1      
iter:   7  05:53:16  -2.99  -2.75  -568.115999    3      1      
iter:   8  05:56:01  -3.49  -2.43  -567.819105    3      1      
iter:   9  05:58:48  -3.87  -3.06  -567.809728    2      1      
iter:  10  06:01:35  -4.15  -3.45  -567.807318    2      1      
iter:  11  06:04:21  -4.37  -3.52  -567.808207    2      1      
iter:  12  06:07:07  -4.42  -3.49  -567.808920    2      1      
iter:  13  06:09:53  -4.56  -3.27  -567.818482    3      1      
iter:  14  06:12:40  -4.65  -3.16  -567.836510    2      1      
iter:  15  06:15:27  -4.68  -2.91  -567.805696    2      1      
iter:  16  06:18:13  -5.25  -3.61  -567.805151    2      1      
iter:  17  06:21:00  -5.50  -3.65  -567.804784    2      1      
iter:  18  06:23:47  -5.78  -3.90  -567.805112    2      1      
iter:  19  06:26:34  -5.70  -3.75  -567.805065    2      1      
iter:  20  06:29:21  -5.20  -3.53  -567.814317    2      1      
iter:  21  06:32:09  -5.25  -3.15  -567.806009    2      1      
iter:  22  06:34:56  -5.54  -3.69  -567.804890    2      1      
iter:  23  06:37:35  -5.82  -3.78  -567.804651    2      1      
iter:  24  06:40:22  -6.28  -3.65  -567.803951    2      1      
iter:  25  06:43:09  -6.45  -3.96  -567.804491    2      1      
iter:  26  06:45:55  -6.16  -4.05  -567.805395    2      1      
iter:  27  06:48:42  -6.10  -3.56  -567.803592    2      1      
iter:  28  06:51:29  -5.90  -3.92  -567.804567    2      1      
iter:  29  06:54:16  -5.70  -3.74  -567.805873    2      1      
iter:  30  06:57:02  -5.86  -3.57  -567.804657    2      1      
iter:  31  06:59:49  -6.37  -3.89  -567.803835    2      1      
iter:  32  07:02:35  -6.64  -3.93  -567.803810    2      1      
iter:  33  07:05:21  -6.84  -4.14  -567.804158    2      1      
iter:  34  07:08:07  -6.44  -4.02  -567.803777    2      1      
iter:  35  07:10:56  -6.16  -4.04  -567.804531    2      1      
iter:  36  07:13:43  -6.01  -3.59  -567.803727    2      1      
iter:  37  07:16:31  -6.15  -3.81  -567.804664    2      1      
iter:  38  07:19:19  -6.38  -3.93  -567.804159    2      1      
iter:  39  07:21:59  -6.82  -4.07  -567.803653    2      1      
iter:  40  07:24:45  -6.93  -4.30  -567.803855    2      1      
iter:  41  07:27:32  -6.79  -4.27  -567.804034    2      1      
iter:  42  07:30:19  -6.51  -3.93  -567.804207    2      1      
iter:  43  07:33:06  -6.41  -3.95  -567.803521    2      1      
iter:  44  07:35:52  -6.49  -3.89  -567.803521    2      1      
iter:  45  07:38:39  -6.69  -4.10  -567.803954    2      1      
iter:  46  07:41:25  -6.87  -4.25  -567.803651    2      1      
iter:  47  07:44:12  -7.15  -4.35  -567.803769    2      1      
iter:  48  07:46:59  -6.98  -4.03  -567.803572    2      1      
iter:  49  07:49:45  -6.76  -4.18  -567.804168    2      1      
iter:  50  07:52:32  -6.86  -4.16  -567.803838    2      1      
iter:  51  07:55:19  -6.86  -4.31  -567.803460    2      1      
iter:  52  07:58:07  -6.80  -4.24  -567.803790    2      1      
iter:  53  08:00:53  -7.10  -4.16  -567.803718    2      1      
iter:  54  08:03:39  -7.25  -4.20  -567.803779    2      1      
iter:  55  08:06:21  -7.24  -4.38  -567.803493    2      1      
iter:  56  08:09:09  -7.45  -4.32  -567.803587    2      1      

Converged after 56 iterations.

Dipole moment: (-45.144182, -28.839770, 0.771784) |e|*Ang

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

Kinetic:       +352.129358
Potential:     -473.545093
External:        +0.000000
XC:            -473.215087
Entropy (-ST):   -3.012427
Local:          +28.333448
--------------------------
Free energy:   -569.309801
Extrapolated:  -567.803587

Fermi level: -5.24899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.28598    0.13143
  0   331     -5.24554    0.10919
  0   332     -5.23206    0.10172
  0   333     -5.21905    0.09460

  1   330     -5.32037    0.29833
  1   331     -5.27991    0.25630
  1   332     -5.25957    0.23396
  1   333     -5.24785    0.22096



Forces in eV/Ang:
  0 O    -0.00000    0.00579    1.69310
  1 Mn    0.00000   -0.04733   -2.37136
  2 Mn   -0.00000    0.00278    2.78268
  3 O    -0.92122   -0.00179   -1.01879
  4 O     0.92122   -0.00179   -1.01879
  5 O     0.00000   -0.02595    0.28243
  6 O     0.00000   -0.03711   -0.69468
  7 Mn   -0.00000    0.13742    0.13155
  8 Mn   -0.00000    0.09462   -0.57153
  9 O     0.04315   -0.07059   -0.03861
 10 O    -0.04315   -0.07059   -0.03861
 11 O    -0.00000    0.22658    0.27189
 12 O    -0.00000    0.04596    0.16784
 13 Mn    0.00000   -0.15386   -0.02852
 14 Mn   -0.00000    0.04764   -0.02291
 15 O    -0.03487   -0.01321    0.05657
 16 O     0.03487   -0.01321    0.05657
 17 O     0.00000   -0.04615   -0.23039
 18 O    -0.00000    0.08945    0.13353
 19 Mn    0.00000   -0.12735   -0.20269
 20 Mn   -0.00000    0.14097   -0.45361
 21 O    -0.10709    0.16344    0.14882
 22 O     0.10709    0.16344    0.14882
 23 O     0.00000   -0.09710    0.20454
 24 O     0.00000   -0.01181    1.65954
 25 Mn   -0.00000    0.02709   -2.50260
 26 Mn    0.00000   -0.00052    2.78494
 27 O    -0.91902   -0.00036   -1.02260
 28 O     0.91902   -0.00036   -1.02260
 29 O    -0.00000    0.02262    0.43996
 30 O    -0.00000    0.04627   -0.68732
 31 Mn    0.00000   -0.00616    0.17294
 32 Mn    0.00000   -0.09105   -0.22236
 33 O     0.08178    0.03487   -0.08830
 34 O    -0.08178    0.03487   -0.08830
 35 O     0.00000   -0.23618    0.23718
 36 O     0.00000   -0.11961   -0.12744
 37 Mn    0.00000   -0.01542    0.07892
 38 Mn    0.00000    0.00471   -0.01386
 39 O     0.00965    0.01436   -0.03443
 40 O    -0.00965    0.01436   -0.03443
 41 O     0.00000   -0.15654    0.27931
 42 O     0.00000   -0.02502    0.01462
 43 Mn    0.00000   -0.22617   -0.57167
 44 Mn   -0.00000    0.04230   -3.02144
 45 O    -0.09657   -0.00647    1.02516
 46 O     0.09657   -0.00647    1.02516
 47 O     0.00000   -0.08545    0.47642
 48 O    -0.00000    0.00277    1.62101
 49 Mn   -0.00000    0.01220   -2.39749
 50 Mn    0.00000   -0.00126    2.74735
 51 O    -0.91563    0.00172   -1.01853
 52 O     0.91563    0.00172   -1.01853
 53 O    -0.00000    0.00716    0.40713
 54 O     0.00000   -0.00527   -0.60688
 55 Mn    0.00000   -0.14087    0.18896
 56 Mn   -0.00000    0.05350    0.06479
 57 O     0.02032    0.04480    0.01306
 58 O    -0.02032    0.04480    0.01306
 59 O    -0.00000    0.03213    0.18462
 60 O     0.00000   -0.04653   -0.04639
 61 Mn   -0.00000    0.31811    0.38918
 62 Mn    0.00000   -0.13494   -0.02793
 63 O    -0.01272    0.01040   -0.07236
 64 O     0.01272    0.01040   -0.07236
 65 O    -0.00000    0.01255   -0.06611
 66 O     0.00000   -0.06756    0.09115
 67 Mn   -0.00000    0.38162   -0.58465
 68 Mn    0.00000   -0.23671    0.09277
 69 O    -0.17011   -0.01072    0.81078
 70 O     0.17011   -0.01072    0.81078
 71 O    -0.00000    0.07978    0.31566
 72 N     0.00000   -0.11295    0.13037
 73 N     0.00000   -0.07030   -0.07724
 74 O    -0.00000    0.04201   -0.15718

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.913195   24.318519    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.237828   25.232251    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.661184   23.375081    ( 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  08:15:26  -3.17   +inf  -568.251834    3      1      
iter:   2  08:18:12  -1.73  -2.33  -626.034791    3      1      
iter:   3  08:21:01  -2.21  -1.40  -568.745748    3      1      
iter:   4  08:23:48  -2.71  -2.17  -567.894823    3      1      
iter:   5  08:26:36  -2.98  -2.73  -567.825017    3      1      
iter:   6  08:29:24  -3.35  -3.01  -567.806637    3      1      
iter:   7  08:32:12  -3.55  -3.27  -567.829032    3      1      
iter:   8  08:35:00  -3.95  -3.03  -567.804503    3      1      
iter:   9  08:37:48  -4.29  -3.58  -567.804798    2      1      
iter:  10  08:40:36  -4.45  -3.71  -567.804056    2      1      
iter:  11  08:43:22  -4.70  -3.68  -567.804303    2      1      
iter:  12  08:46:10  -4.91  -3.54  -567.810110    3      1      
iter:  13  08:48:56  -4.96  -3.28  -567.802879    2      1      
iter:  14  08:51:43  -5.28  -3.87  -567.804052    2      1      
iter:  15  08:54:24  -5.40  -3.52  -567.803663    2      1      
iter:  16  08:57:13  -5.73  -3.82  -567.802774    2      1      
iter:  17  09:00:00  -5.80  -3.92  -567.803154    2      1      
iter:  18  09:02:49  -5.88  -3.99  -567.802488    2      1      
iter:  19  09:05:37  -6.21  -3.89  -567.802854    2      1      
iter:  20  09:08:25  -5.95  -4.04  -567.803271    2      1      
iter:  21  09:11:13  -6.22  -3.81  -567.802549    2      1      
iter:  22  09:14:00  -6.42  -3.92  -567.802718    2      1      
iter:  23  09:16:48  -6.59  -4.21  -567.802453    2      1      
iter:  24  09:19:35  -6.55  -4.08  -567.803061    2      1      
iter:  25  09:22:23  -6.66  -3.98  -567.802452    2      1      
iter:  26  09:25:09  -6.70  -4.27  -567.802591    2      1      
iter:  27  09:27:57  -6.58  -4.01  -567.803009    2      1      
iter:  28  09:30:43  -6.61  -4.01  -567.802440    2      1      
iter:  29  09:33:32  -6.66  -4.28  -567.802785    2      1      
iter:  30  09:36:16  -6.53  -4.04  -567.802227    2      1      
iter:  31  09:38:58  -6.74  -4.04  -567.802625    2      1      
iter:  32  09:41:45  -7.08  -4.25  -567.802560    2      1      
iter:  33  09:44:32  -6.93  -4.29  -567.802384    2      1      
iter:  34  09:47:18  -6.83  -4.15  -567.802605    2      1      
iter:  35  09:50:04  -6.87  -4.33  -567.802461    2      1      
iter:  36  09:52:51  -6.67  -4.04  -567.802856    2      1      
iter:  37  09:55:36  -6.73  -4.12  -567.802334    2      1      
iter:  38  09:58:23  -7.09  -4.19  -567.802370    2      1      
iter:  39  10:01:09  -7.14  -4.38  -567.802539    2      1      
iter:  40  10:03:55  -7.05  -4.33  -567.802297    2      1      
iter:  41  10:06:42  -7.21  -4.44  -567.802493    2      1      
iter:  42  10:09:29  -7.06  -4.21  -567.802202    2      1      
iter:  43  10:12:16  -6.89  -4.34  -567.802711    2      1      
iter:  44  10:15:02  -7.18  -4.14  -567.802464    2      1      
iter:  45  10:17:45  -7.38  -4.47  -567.802343    2      1      
iter:  46  10:20:27  -7.27  -4.51  -567.802509    2      1      
iter:  47  10:23:14  -7.50  -4.51  -567.802386    2      1      

Converged after 47 iterations.

Dipole moment: (-45.144219, -28.839622, 0.772429) |e|*Ang

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

Kinetic:       +351.986895
Potential:     -473.420479
External:        +0.000000
XC:            -473.181515
Entropy (-ST):   -3.012322
Local:          +28.318874
--------------------------
Free energy:   -569.308547
Extrapolated:  -567.802386

Fermi level: -5.24869

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.28586    0.13152
  0   331     -5.24536    0.10926
  0   332     -5.23207    0.10190
  0   333     -5.21876    0.09460

  1   330     -5.32011    0.29836
  1   331     -5.27948    0.25616
  1   332     -5.25922    0.23390
  1   333     -5.24745    0.22084



Forces in eV/Ang:
  0 O    -0.00000    0.00306    1.69213
  1 Mn    0.00000   -0.04919   -2.37915
  2 Mn    0.00000    0.00020    2.78237
  3 O    -0.92057   -0.00302   -1.01932
  4 O     0.92057   -0.00302   -1.01932
  5 O     0.00000   -0.02754    0.28131
  6 O     0.00000   -0.03766   -0.69495
  7 Mn   -0.00000    0.13653    0.13130
  8 Mn   -0.00000    0.09300   -0.57174
  9 O     0.04249   -0.07114   -0.03900
 10 O    -0.04249   -0.07114   -0.03900
 11 O    -0.00000    0.22632    0.27216
 12 O    -0.00000    0.04572    0.16752
 13 Mn    0.00000   -0.15488   -0.02848
 14 Mn   -0.00000    0.04692   -0.02372
 15 O    -0.03499   -0.01317    0.05617
 16 O     0.03499   -0.01317    0.05617
 17 O     0.00000   -0.04634   -0.23180
 18 O    -0.00000    0.08923    0.13338
 19 Mn    0.00000   -0.12721   -0.20410
 20 Mn   -0.00000    0.14220   -0.45090
 21 O    -0.10748    0.16326    0.14968
 22 O     0.10748    0.16326    0.14968
 23 O     0.00000   -0.09683    0.20650
 24 O     0.00000   -0.00997    1.65868
 25 Mn   -0.00000    0.02609   -2.50531
 26 Mn   -0.00000    0.00111    2.78414
 27 O    -0.91848   -0.00110   -1.02320
 28 O     0.91848   -0.00110   -1.02320
 29 O    -0.00000    0.02363    0.43891
 30 O    -0.00000    0.04667   -0.68690
 31 Mn    0.00000   -0.00657    0.17207
 32 Mn    0.00000   -0.08990   -0.22250
 33 O     0.08094    0.03456   -0.08853
 34 O    -0.08094    0.03456   -0.08853
 35 O     0.00000   -0.23600    0.23733
 36 O     0.00000   -0.11995   -0.12724
 37 Mn    0.00000   -0.01664    0.07781
 38 Mn    0.00000    0.00581   -0.01438
 39 O     0.00985    0.01432   -0.03443
 40 O    -0.00985    0.01432   -0.03443
 41 O     0.00000   -0.15771    0.27311
 42 O     0.00000   -0.02506    0.01425
 43 Mn    0.00000   -0.22628   -0.57081
 44 Mn   -0.00000    0.04177   -3.01971
 45 O    -0.09635   -0.00726    1.02751
 46 O     0.09635   -0.00726    1.02751
 47 O     0.00000   -0.08574    0.48070
 48 O    -0.00000    0.00371    1.61920
 49 Mn   -0.00000    0.01495   -2.40371
 50 Mn    0.00000   -0.00029    2.74780
 51 O    -0.91500    0.00369   -1.01905
 52 O     0.91500    0.00369   -1.01905
 53 O    -0.00000    0.00766    0.40619
 54 O     0.00000   -0.00513   -0.60825
 55 Mn    0.00000   -0.13956    0.18857
 56 Mn   -0.00000    0.05408    0.06459
 57 O     0.01960    0.04571    0.01273
 58 O    -0.01960    0.04571    0.01273
 59 O    -0.00000    0.03222    0.18519
 60 O     0.00000   -0.04650   -0.04737
 61 Mn   -0.00000    0.32093    0.38880
 62 Mn    0.00000   -0.13543   -0.02811
 63 O    -0.01271    0.01050   -0.07269
 64 O     0.01271    0.01050   -0.07269
 65 O    -0.00000    0.01241   -0.06747
 66 O     0.00000   -0.06747    0.09052
 67 Mn   -0.00000    0.38197   -0.58458
 68 Mn    0.00000   -0.23712    0.09349
 69 O    -0.16940   -0.00896    0.81033
 70 O     0.16940   -0.00896    0.81033
 71 O    -0.00000    0.07936    0.31838
 72 N     0.00000   -0.19731    0.28675
 73 N    -0.00000    0.05743   -0.08802
 74 O    -0.00000    0.09803   -0.19937

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                 N               
                 N               
            O     O              
                                 
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      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    3.919783   24.324819    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.255821   25.241774    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.671524   23.371393    ( 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  10:29:32  -2.75   +inf  -569.462668    3      1      
iter:   2  10:32:19  -1.01  -2.04  -743.716444    3      1      
iter:   3  10:35:05  -1.99  -1.11  -604.670379    3      1      
iter:   4  10:37:52  -1.84  -1.47  -573.293542    3      1      
iter:   5  10:40:39  -2.08  -1.88  -569.037081    4      1      
iter:   6  10:43:25  -2.36  -2.12  -567.934744    3      1      
iter:   7  10:46:11  -2.21  -2.66  -569.460411    3      1      
iter:   8  10:48:57  -2.82  -2.06  -567.968383    3      1      
iter:   9  10:51:44  -3.24  -2.56  -567.823953    3      1      
iter:  10  10:54:31  -3.52  -2.95  -567.823096    3      1      
iter:  11  10:57:13  -3.70  -3.06  -567.845738    3      1      
iter:  12  10:59:57  -3.87  -2.86  -567.814265    3      1      
iter:  13  11:02:45  -4.03  -3.19  -567.816260    3      1      
iter:  14  11:05:32  -4.31  -3.06  -567.823797    2      1      
iter:  15  11:08:21  -4.37  -2.98  -567.810593    3      1      
iter:  16  11:11:07  -4.51  -3.31  -567.805416    3      1      
iter:  17  11:13:54  -4.86  -3.26  -567.806648    3      1      
iter:  18  11:16:40  -5.00  -3.36  -567.802303    2      1      
iter:  19  11:19:28  -5.26  -3.59  -567.802437    2      1      
iter:  20  11:22:15  -5.47  -3.52  -567.801846    2      1      
iter:  21  11:25:04  -5.33  -3.62  -567.802625    2      1      
iter:  22  11:27:52  -5.30  -3.43  -567.805263    3      1      
iter:  23  11:30:39  -5.45  -3.42  -567.802086    2      1      
iter:  24  11:33:27  -5.55  -3.41  -567.800868    2      1      
iter:  25  11:36:13  -5.53  -3.69  -567.801333    2      1      
iter:  26  11:38:55  -6.03  -3.62  -567.800533    2      1      
iter:  27  11:41:41  -5.81  -3.71  -567.801570    2      1      
iter:  28  11:44:28  -5.71  -3.74  -567.799385    2      1      
