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

User:   hao@node248.cluster
Date:   Wed Nov 10 08:56:03 2021
Arch:   x86_64
Pid:    60294
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: 158.99 MiB
  Calculator: 1064.65 MiB
    Density: 76.14 MiB
      Arrays: 15.24 MiB
      Localized functions: 55.10 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.59 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.62 MiB
    Wavefunctions: 974.93 MiB
      Arrays psit_nG: 467.54 MiB
      Eigensolver: 498.14 MiB
      Projections: 1.68 MiB
      Projectors: 7.56 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
        O   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    1.385018   23.287163    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.383344   24.386903    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.802397   23.227595    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:59:36  +0.81   +inf  -628.733292    3      1      
iter:   2  09:02:12  +0.04  -1.07  -678.052539    35     1      
iter:   3  09:04:47  +0.29  -1.06  -1048.962123    4      1      
iter:   4  09:07:22  +0.41  -0.88  -1012.852801    36     1      
iter:   5  09:09:58  -0.48  -0.88  -720.712155    34     1      
iter:   6  09:12:33  -0.49  -1.16  -646.547016    4      1      
iter:   7  09:15:09  +0.06  -1.21  -716.540754    36     1      
iter:   8  09:17:44  -0.48  -1.12  -616.303604    3      1      
iter:   9  09:20:19  -1.07  -1.28  -597.005666    38     1      
iter:  10  09:22:54  -1.21  -1.31  -581.324807    3      1      
iter:  11  09:25:29  -0.71  -1.39  -599.194952    36     1      
iter:  12  09:28:04  -0.67  -1.33  -609.682833    36     1      
iter:  13  09:30:39  -0.80  -1.31  -610.141682    3      1      
iter:  14  09:33:14  -1.30  -1.29  -569.151634    36     1      
iter:  15  09:35:49  -1.38  -1.55  -571.287028    37     1      
iter:  16  09:38:24  -1.80  -1.50  -572.958423    37     1      
iter:  17  09:40:59  -1.88  -1.54  -571.682831    4      1      
iter:  18  09:43:34  -2.05  -1.55  -569.836780    4      1      
iter:  19  09:46:09  -1.72  -1.60  -596.322633    3      1      
iter:  20  09:48:44  -1.92  -1.37  -575.288494    4      1      
iter:  21  09:51:19  -1.97  -1.56  -572.730435    3      1      
iter:  22  09:53:54  -1.74  -1.59  -573.322726    37     1      
iter:  23  09:56:30  -2.05  -1.54  -568.986417    36     1      
iter:  24  09:59:05  -2.40  -1.67  -569.004508    4      1      
iter:  25  10:01:40  -2.68  -1.67  -567.236559    3      1      
iter:  26  10:04:15  -2.03  -1.78  -569.747675    3      1      
iter:  27  10:06:50  -1.66  -1.78  -597.702588    36     1      
iter:  28  10:09:25  -1.73  -1.46  -572.817170    38     1      
iter:  29  10:12:00  -1.83  -1.74  -571.902536    4      1      
iter:  30  10:14:36  -1.72  -1.75  -578.236901    34     1      
iter:  31  10:17:11  -2.06  -1.64  -567.811762    37     1      
iter:  32  10:19:46  -2.57  -1.90  -567.454705    3      1      
iter:  33  10:22:20  -2.93  -1.98  -568.382647    3      1      
iter:  34  10:24:55  -2.47  -1.88  -569.533627    3      1      
iter:  35  10:27:30  -2.31  -1.90  -569.523006    4      1      
iter:  36  10:30:05  -2.56  -1.91  -568.277756    4      1      
iter:  37  10:32:41  -2.08  -2.18  -572.369552    37     1      
iter:  38  10:35:16  -2.30  -1.87  -568.003519    36     1      
iter:  39  10:37:51  -2.87  -2.26  -567.863037    3      1      
iter:  40  10:40:26  -2.81  -2.36  -569.250603    3      1      
iter:  41  10:43:00  -3.12  -2.00  -567.619685    3      1      
iter:  42  10:45:36  -3.58  -2.52  -567.565515    3      1      
iter:  43  10:48:12  -3.17  -2.60  -568.067307    3      1      
iter:  44  10:50:47  -3.43  -2.28  -567.594750    3      1      
iter:  45  10:53:22  -3.74  -2.58  -567.605145    3      1      
iter:  46  10:55:57  -3.52  -2.57  -567.946881    3      1      
iter:  47  10:58:33  -3.40  -2.31  -567.723449    3      1      
iter:  48  11:01:09  -3.84  -2.47  -567.628301    3      1      
iter:  49  11:03:44  -3.60  -2.62  -567.613432    3      1      
iter:  50  11:06:20  -3.67  -2.79  -567.605630    3      1      
iter:  51  11:08:54  -4.00  -2.72  -567.651736    3      1      
iter:  52  11:11:29  -4.17  -2.66  -567.583987    3      1      
iter:  53  11:14:04  -3.96  -2.94  -567.684804    3      1      
iter:  54  11:16:39  -4.10  -2.57  -567.574087    3      1      
iter:  55  11:19:14  -4.76  -2.98  -567.562423    2      1      
iter:  56  11:21:50  -4.58  -3.27  -567.578692    3      1      
iter:  57  11:24:25  -4.81  -3.08  -567.566245    2      1      
iter:  58  11:27:00  -5.10  -3.19  -567.564325    3      1      
iter:  59  11:29:35  -4.76  -3.23  -567.587061    3      1      
iter:  60  11:32:10  -4.82  -2.92  -567.565779    3      1      
iter:  61  11:34:46  -5.43  -3.30  -567.562149    2      1      
iter:  62  11:37:21  -5.77  -3.38  -567.562440    2      1      
iter:  63  11:39:56  -5.68  -3.41  -567.563257    2      1      
iter:  64  11:42:30  -5.63  -3.37  -567.562678    3      1      
iter:  65  11:45:05  -5.48  -3.38  -567.562918    2      1      
iter:  66  11:47:39  -5.27  -3.47  -567.562611    3      1      
iter:  67  11:50:14  -4.93  -3.44  -567.594484    2      1      
iter:  68  11:52:49  -4.96  -2.92  -567.563981    2      1      
iter:  69  11:55:23  -5.47  -3.36  -567.562932    2      1      
iter:  70  11:57:58  -5.88  -3.56  -567.562634    3      1      
iter:  71  12:00:33  -6.41  -3.56  -567.562063    2      1      
iter:  72  12:03:08  -6.42  -3.65  -567.562957    2      1      
iter:  73  12:05:43  -6.06  -3.63  -567.563057    2      1      
iter:  74  12:08:18  -5.67  -3.46  -567.566761    2      1      
iter:  75  12:10:53  -5.64  -3.35  -567.562727    2      1      
iter:  76  12:13:28  -5.73  -3.59  -567.562696    3      1      
iter:  77  12:16:02  -6.06  -3.57  -567.563012    2      1      
iter:  78  12:18:37  -6.46  -3.71  -567.562184    2      1      
iter:  79  12:21:11  -6.82  -3.74  -567.562583    2      1      
iter:  80  12:23:46  -6.55  -3.74  -567.562465    2      1      
iter:  81  12:26:21  -6.23  -3.62  -567.563011    2      1      
iter:  82  12:28:55  -5.99  -3.66  -567.563423    3      1      
iter:  83  12:31:30  -5.99  -3.67  -567.562111    2      1      
iter:  84  12:34:05  -6.14  -3.75  -567.563097    2      1      
iter:  85  12:36:41  -6.56  -3.73  -567.562607    2      1      
iter:  86  12:39:16  -6.68  -3.81  -567.563267    2      1      
iter:  87  12:41:51  -6.58  -3.70  -567.562523    2      1      
iter:  88  12:44:27  -6.60  -3.82  -567.562483    2      1      
iter:  89  12:47:02  -6.43  -3.85  -567.563271    2      1      
iter:  90  12:49:37  -6.12  -3.81  -567.562498    2      1      
iter:  91  12:52:12  -6.32  -3.70  -567.562839    2      1      
iter:  92  12:54:47  -6.38  -3.83  -567.562569    2      1      
iter:  93  12:57:22  -6.51  -3.76  -567.562730    2      1      
iter:  94  12:59:58  -6.95  -3.88  -567.562653    2      1      
iter:  95  13:02:33  -6.87  -4.00  -567.562329    2      1      
iter:  96  13:05:09  -6.50  -3.95  -567.563442    2      1      
iter:  97  13:07:43  -6.63  -3.78  -567.562767    2      1      
iter:  98  13:10:18  -6.55  -4.00  -567.562862    2      1      
iter:  99  13:12:54  -6.36  -3.92  -567.562689    2      1      
iter: 100  13:15:29  -6.59  -3.78  -567.562399    2      1      
iter: 101  13:18:04  -6.90  -4.08  -567.562815    2      1      
iter: 102  13:20:39  -7.10  -4.05  -567.562479    2      1      
iter: 103  13:23:14  -7.48  -4.02  -567.562618    2      1      

Converged after 103 iterations.

Dipole moment: (-45.174302, -29.167071, -0.411510) |e|*Ang

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

Kinetic:       +335.651128
Potential:     -464.024548
External:        +0.000000
XC:            -466.069103
Entropy (-ST):   -2.987095
Local:          +28.373452
--------------------------
Free energy:   -569.056165
Extrapolated:  -567.562618

Fermi level: -6.45009

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.49211    0.13412
  0   331     -6.43967    0.10533
  0   332     -6.42678    0.09822
  0   333     -6.40835    0.08825

  1   330     -6.53090    0.30743
  1   331     -6.49787    0.27433
  1   332     -6.47828    0.25334
  1   333     -6.45274    0.22517



Forces in eV/Ang:
  0 O    -0.00000    0.00382    1.73668
  1 Mn    0.00000   -0.05519   -2.42711
  2 Mn   -0.00000    0.00111    2.75857
  3 O    -0.92572   -0.00268   -1.01558
  4 O     0.92572   -0.00268   -1.01558
  5 O     0.00000   -0.02881    0.28845
  6 O     0.00000   -0.03763   -0.70194
  7 Mn   -0.00000    0.13465    0.13318
  8 Mn   -0.00000    0.09736   -0.54545
  9 O     0.04463   -0.07229   -0.04256
 10 O    -0.04463   -0.07229   -0.04256
 11 O    -0.00000    0.22456    0.26973
 12 O     0.00000   -0.03048    0.08566
 13 Mn    0.00000   -0.06102   -0.03626
 14 Mn   -0.00000    0.05825   -0.00056
 15 O    -0.04209   -0.01599    0.06038
 16 O     0.04209   -0.01599    0.06038
 17 O     0.00000   -0.02656   -0.09917
 18 O    -0.00000    0.06032    0.04452
 19 Mn    0.00000   -0.01823    0.23535
 20 Mn   -0.00000    0.21234    0.27891
 21 O    -0.05415    0.03303   -0.09322
 22 O     0.05415    0.03303   -0.09322
 23 O     0.00000   -0.10783   -0.15791
 24 O     0.00000   -0.01280    1.69161
 25 Mn   -0.00000    0.04171   -2.55297
 26 Mn   -0.00000    0.00086    2.76249
 27 O    -0.92339   -0.00077   -1.01932
 28 O     0.92339   -0.00077   -1.01932
 29 O    -0.00000    0.02334    0.44396
 30 O    -0.00000    0.04609   -0.69645
 31 Mn    0.00000   -0.00496    0.17548
 32 Mn    0.00000   -0.09791   -0.21799
 33 O     0.08457    0.03668   -0.09085
 34 O    -0.08457    0.03668   -0.09085
 35 O     0.00000   -0.23639    0.23843
 36 O     0.00000   -0.06293   -0.14254
 37 Mn   -0.00000    0.06806    0.05796
 38 Mn    0.00000   -0.00369    0.02756
 39 O     0.00212    0.01893   -0.03701
 40 O    -0.00212    0.01893   -0.03701
 41 O     0.00000   -0.03576    0.06964
 42 O    -0.00000    0.01151   -0.10121
 43 Mn    0.00000   -0.07041    0.08398
 44 Mn    0.00000   -1.73943    3.97851
 45 O     0.05347   -0.00978    0.02934
 46 O    -0.05347   -0.00978    0.02934
 47 O     0.00000   -0.04183   -0.05011
 48 O    -0.00000    0.00586    1.65540
 49 Mn   -0.00000    0.00500   -2.43598
 50 Mn    0.00000   -0.00087    2.72380
 51 O    -0.91950    0.00307   -1.01492
 52 O     0.91950    0.00307   -1.01492
 53 O    -0.00000    0.00860    0.42167
 54 O     0.00000   -0.00561   -0.61589
 55 Mn    0.00000   -0.13686    0.18788
 56 Mn   -0.00000    0.05656    0.07122
 57 O     0.02302    0.04263    0.01188
 58 O    -0.02302    0.04263    0.01188
 59 O    -0.00000    0.03169    0.19023
 60 O    -0.00000    0.01851    0.00049
 61 Mn   -0.00000    0.03997    0.10199
 62 Mn    0.00000   -0.12812   -0.02245
 63 O    -0.00947    0.00751   -0.07471
 64 O     0.00947    0.00751   -0.07471
 65 O    -0.00000    0.01554    0.05869
 66 O     0.00000   -0.07072    0.03763
 67 Mn   -0.00000    0.08311    0.04742
 68 Mn    0.00000   -0.02885    0.11199
 69 O    -0.18363   -0.09059    0.59572
 70 O     0.18363   -0.09059    0.59572
 71 O    -0.00000    0.08619   -0.11239
 72 N     0.00000   -0.29972   -0.50706
 73 N     0.00000   -0.34055    0.81739
 74 O    -0.00000    2.37044   -5.04650

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  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    1.384239   23.286430    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.382017   24.390963    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.799372   23.224846    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:12:18  -3.41   +inf  -568.113691    3      1      
iter:   2  16:14:54  -1.82  -2.36  -605.009872    36     1      
iter:   3  16:17:29  -2.25  -1.44  -572.024097    3      1      
iter:   4  16:20:05  -2.53  -1.88  -569.176431    4      1      
iter:   5  16:22:41  -2.65  -2.04  -567.717069    3      1      
iter:   6  16:25:16  -3.21  -2.60  -567.609834    3      1      
iter:   7  16:27:51  -3.70  -2.95  -567.575794    2      1      
iter:   8  16:30:27  -3.88  -3.47  -567.580658    2      1      
iter:   9  16:33:02  -4.24  -3.40  -567.577231    3      1      
iter:  10  16:35:37  -4.32  -3.39  -567.592423    3      1      
iter:  11  16:38:12  -4.55  -2.98  -567.574439    3      1      
iter:  12  16:40:47  -4.65  -3.63  -567.585251    3      1      
iter:  13  16:43:21  -4.79  -3.07  -567.575278    2      1      
iter:  14  16:45:56  -5.12  -3.68  -567.573854    2      1      
iter:  15  16:48:31  -4.52  -3.49  -567.588296    3      1      
iter:  16  16:51:06  -4.60  -3.08  -567.582444    3      1      
iter:  17  16:53:41  -5.12  -3.25  -567.575834    3      1      
iter:  18  16:56:16  -5.59  -3.39  -567.574133    2      1      
iter:  19  16:58:51  -5.83  -3.58  -567.574224    2      1      
iter:  20  17:01:26  -6.17  -3.53  -567.574294    2      1      
iter:  21  17:04:01  -5.59  -3.59  -567.574340    2      1      
iter:  22  17:06:36  -5.28  -3.37  -567.575136    3      1      
iter:  23  17:09:11  -4.45  -3.36  -567.670075    2      1      
iter:  24  17:11:46  -4.45  -2.68  -567.575733    3      1      
iter:  25  17:14:21  -5.28  -3.42  -567.573801    2      1      
iter:  26  17:16:56  -5.81  -3.66  -567.573450    2      1      
iter:  27  17:19:31  -6.08  -3.61  -567.573544    2      1      
iter:  28  17:22:06  -5.85  -3.70  -567.572955    2      1      
iter:  29  17:24:40  -5.40  -3.76  -567.573857    2      1      
iter:  30  17:27:15  -5.41  -3.71  -567.572902    2      1      
iter:  31  17:29:51  -5.48  -3.64  -567.573581    2      1      
iter:  32  17:32:27  -5.82  -3.51  -567.572767    2      1      
iter:  33  17:35:02  -6.16  -4.12  -567.572155    2      1      
iter:  34  17:37:37  -6.42  -4.12  -567.572263    2      1      
iter:  35  17:40:12  -6.28  -4.23  -567.572701    2      1      
iter:  36  17:42:47  -6.39  -4.07  -567.572092    2      1      
iter:  37  17:45:22  -6.38  -4.24  -567.572632    2      1      
iter:  38  17:47:58  -6.63  -4.01  -567.572124    2      1      
iter:  39  17:50:33  -6.81  -4.17  -567.572380    2      1      
iter:  40  17:53:09  -6.99  -4.31  -567.572090    2      1      
iter:  41  17:55:44  -6.75  -4.42  -567.572153    2      1      
iter:  42  17:58:19  -6.84  -4.38  -567.572084    2      1      
iter:  43  18:00:55  -6.62  -4.24  -567.572040    2      1      
iter:  44  18:03:30  -6.67  -3.96  -567.572415    2      1      
iter:  45  18:06:05  -6.87  -4.29  -567.572136    2      1      
iter:  46  18:08:41  -7.08  -4.50  -567.572234    2      1      
iter:  47  18:11:16  -7.08  -4.48  -567.572032    2      1      
iter:  48  18:13:51  -7.08  -4.44  -567.572315    2      1      
iter:  49  18:16:26  -7.11  -4.31  -567.572324    2      1      
iter:  50  18:19:02  -7.04  -4.47  -567.572058    2      1      
iter:  51  18:21:37  -7.12  -4.22  -567.572136    2      1      
iter:  52  18:24:12  -7.24  -4.56  -567.572093    2      1      
iter:  53  18:26:47  -7.46  -4.55  -567.572173    2      1      

Converged after 53 iterations.

Dipole moment: (-45.174875, -29.169921, -0.409080) |e|*Ang

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

Kinetic:       +334.415802
Potential:     -462.822273
External:        +0.000000
XC:            -465.983677
Entropy (-ST):   -2.986884
Local:          +28.311416
--------------------------
Free energy:   -569.065615
Extrapolated:  -567.572173

Fermi level: -6.44739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.48955    0.13419
  0   331     -6.43703    0.10536
  0   332     -6.42388    0.09811
  0   333     -6.40601    0.08845

  1   330     -6.52786    0.30711
  1   331     -6.49539    0.27456
  1   332     -6.47503    0.25275
  1   333     -6.44973    0.22483



Forces in eV/Ang:
  0 O    -0.00000    0.00467    1.74027
  1 Mn    0.00000   -0.05412   -2.42297
  2 Mn   -0.00000    0.00218    2.76263
  3 O    -0.92375   -0.00188   -1.01141
  4 O     0.92375   -0.00188   -1.01141
  5 O     0.00000   -0.02829    0.28973
  6 O     0.00000   -0.03729   -0.69922
  7 Mn   -0.00000    0.13543    0.13327
  8 Mn   -0.00000    0.09769   -0.54511
  9 O     0.04390   -0.07200   -0.04216
 10 O    -0.04390   -0.07200   -0.04216
 11 O    -0.00000    0.22473    0.26771
 12 O     0.00000   -0.03027    0.08311
 13 Mn    0.00000   -0.06252   -0.03680
 14 Mn   -0.00000    0.05948   -0.00136
 15 O    -0.04233   -0.01447    0.05922
 16 O     0.04233   -0.01447    0.05922
 17 O     0.00000   -0.02551   -0.10038
 18 O    -0.00000    0.06034    0.04618
 19 Mn    0.00000   -0.01875    0.23347
 20 Mn   -0.00000    0.21442    0.27507
 21 O    -0.05325    0.03424   -0.09419
 22 O     0.05325    0.03424   -0.09419
 23 O     0.00000   -0.10803   -0.15596
 24 O     0.00000   -0.01382    1.69527
 25 Mn   -0.00000    0.04167   -2.55029
 26 Mn    0.00000   -0.00014    2.76660
 27 O    -0.92151   -0.00072   -1.01510
 28 O     0.92151   -0.00072   -1.01510
 29 O    -0.00000    0.02271    0.44540
 30 O    -0.00000    0.04572   -0.69381
 31 Mn    0.00000   -0.00523    0.17587
 32 Mn    0.00000   -0.09833   -0.21797
 33 O     0.08381    0.03664   -0.09067
 34 O    -0.08381    0.03664   -0.09067
 35 O     0.00000   -0.23665    0.23639
 36 O     0.00000   -0.06451   -0.14429
 37 Mn   -0.00000    0.06692    0.05710
 38 Mn    0.00000   -0.00395    0.02670
 39 O     0.00226    0.01865   -0.03799
 40 O    -0.00226    0.01865   -0.03799
 41 O     0.00000   -0.03815    0.06921
 42 O    -0.00000    0.01099   -0.09949
 43 Mn    0.00000   -0.06980    0.08383
 44 Mn    0.00000   -1.75377    3.97962
 45 O     0.05599   -0.01259    0.02493
 46 O    -0.05599   -0.01259    0.02493
 47 O     0.00000   -0.04250   -0.04890
 48 O    -0.00000    0.00598    1.65917
 49 Mn   -0.00000    0.00397   -2.43175
 50 Mn    0.00000   -0.00095    2.72757
 51 O    -0.91760    0.00223   -1.01080
 52 O     0.91760    0.00223   -1.01080
 53 O    -0.00000    0.00870    0.42301
 54 O     0.00000   -0.00559   -0.61258
 55 Mn    0.00000   -0.13733    0.18790
 56 Mn   -0.00000    0.05689    0.07143
 57 O     0.02229    0.04237    0.01216
 58 O    -0.02229    0.04237    0.01216
 59 O    -0.00000    0.03175    0.18803
 60 O    -0.00000    0.01872   -0.00238
 61 Mn   -0.00000    0.04481    0.10059
 62 Mn    0.00000   -0.12876   -0.02373
 63 O    -0.00970    0.00593   -0.07576
 64 O     0.00970    0.00593   -0.07576
 65 O    -0.00000    0.01536    0.05835
 66 O     0.00000   -0.07052    0.03825
 67 Mn   -0.00000    0.08266    0.04443
 68 Mn    0.00000   -0.02862    0.11083
 69 O    -0.18239   -0.09059    0.59557
 70 O     0.18239   -0.09059    0.59557
 71 O    -0.00000    0.08704   -0.11336
 72 N     0.00000   -0.30414    0.14222
 73 N     0.00000   -0.34282    0.15546
 74 O    -0.00000    2.37995   -5.03073

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  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    1.382165   23.291052    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.378414   24.394970    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.791548   23.218066    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:41:07  -3.47   +inf  -567.889622    3      1      
iter:   2  21:43:43  -1.89  -2.39  -612.967674    3      1      
iter:   3  21:46:19  -2.25  -1.42  -567.700993    2      1      
iter:   4  21:48:54  -2.89  -2.76  -567.684817    3      1      
iter:   5  21:51:30  -3.37  -2.69  -567.647733    3      1      
iter:   6  21:54:05  -3.68  -2.83  -567.594919    3      1      
iter:   7  21:56:40  -3.78  -3.55  -567.600987    3      1      
iter:   8  21:59:16  -4.31  -3.18  -567.595011    3      1      
iter:   9  22:01:51  -4.53  -3.49  -567.592373    2      1      
iter:  10  22:04:25  -4.78  -3.69  -567.591708    2      1      
iter:  11  22:07:00  -4.95  -3.83  -567.591827    2      1      
iter:  12  22:09:35  -5.30  -3.86  -567.592946    2      1      
iter:  13  22:12:09  -5.24  -3.61  -567.590634    2      1      
iter:  14  22:14:44  -5.54  -4.00  -567.592071    2      1      
iter:  15  22:17:18  -5.41  -3.57  -567.590976    2      1      
iter:  16  22:19:53  -5.83  -3.97  -567.591133    2      1      
iter:  17  22:22:28  -5.68  -3.89  -567.590318    2      1      
iter:  18  22:25:03  -6.01  -4.15  -567.590428    2      1      
iter:  19  22:27:38  -5.99  -3.92  -567.590605    2      1      
iter:  20  22:30:12  -5.78  -4.13  -567.591172    2      1      
iter:  21  22:32:47  -6.06  -3.59  -567.590411    2      1      
iter:  22  22:35:21  -6.70  -4.25  -567.590270    2      1      
iter:  23  22:37:57  -6.91  -4.38  -567.590517    2      1      
iter:  24  22:40:31  -6.93  -4.31  -567.590565    2      1      
iter:  25  22:43:07  -6.95  -4.11  -567.590169    2      1      
iter:  26  22:45:41  -7.18  -4.46  -567.590379    2      1      
iter:  27  22:48:16  -6.49  -4.20  -567.590405    2      1      
iter:  28  22:50:51  -6.54  -3.84  -567.590381    2      1      
iter:  29  22:53:26  -6.83  -4.48  -567.590026    2      1      
iter:  30  22:56:00  -6.87  -4.43  -567.590137    2      1      
iter:  31  22:58:35  -7.08  -4.33  -567.590394    2      1      
iter:  32  23:01:10  -7.57  -4.47  -567.590222    2      1      

Converged after 32 iterations.

Dipole moment: (-45.174817, -29.168981, -0.408917) |e|*Ang

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

Kinetic:       +334.549003
Potential:     -462.927369
External:        +0.000000
XC:            -466.028544
Entropy (-ST):   -2.986693
Local:          +28.310034
--------------------------
Free energy:   -569.083568
Extrapolated:  -567.590222

Fermi level: -6.44721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.48917    0.13409
  0   331     -6.43663    0.10524
  0   332     -6.42376    0.09814
  0   333     -6.40558    0.08831

  1   330     -6.52785    0.30727
  1   331     -6.49516    0.27450
  1   332     -6.47523    0.25316
  1   333     -6.44986    0.22516



Forces in eV/Ang:
  0 O    -0.00000    0.00441    1.73975
  1 Mn    0.00000   -0.05418   -2.42276
  2 Mn   -0.00000    0.00196    2.76183
  3 O    -0.92365   -0.00199   -1.01153
  4 O     0.92365   -0.00199   -1.01153
  5 O     0.00000   -0.02845    0.28992
  6 O     0.00000   -0.03742   -0.70053
  7 Mn   -0.00000    0.13509    0.13338
  8 Mn   -0.00000    0.09754   -0.54507
  9 O     0.04480   -0.07191   -0.04202
 10 O    -0.04480   -0.07191   -0.04202
 11 O    -0.00000    0.22461    0.26906
 12 O     0.00000   -0.02993    0.08456
 13 Mn    0.00000   -0.06419   -0.03623
 14 Mn   -0.00000    0.05965   -0.00026
 15 O    -0.04286   -0.01507    0.05974
 16 O     0.04286   -0.01507    0.05974
 17 O     0.00000   -0.02501   -0.09837
 18 O    -0.00000    0.06046    0.04620
 19 Mn    0.00000   -0.01855    0.23367
 20 Mn   -0.00000    0.21706    0.26903
 21 O    -0.05372    0.03498   -0.09441
 22 O     0.05372    0.03498   -0.09441
 23 O     0.00000   -0.10709   -0.16119
 24 O     0.00000   -0.01356    1.69474
 25 Mn   -0.00000    0.04168   -2.54986
 26 Mn    0.00000   -0.00008    2.76573
 27 O    -0.92137   -0.00084   -1.01527
 28 O     0.92137   -0.00084   -1.01527
 29 O    -0.00000    0.02284    0.44549
 30 O    -0.00000    0.04586   -0.69498
 31 Mn    0.00000   -0.00508    0.17571
 32 Mn    0.00000   -0.09821   -0.21798
 33 O     0.08466    0.03660   -0.09040
 34 O    -0.08466    0.03660   -0.09040
 35 O     0.00000   -0.23636    0.23787
 36 O     0.00000   -0.06454   -0.14239
 37 Mn   -0.00000    0.06929    0.05852
 38 Mn    0.00000   -0.00476    0.02846
 39 O     0.00184    0.01921   -0.03735
 40 O    -0.00184    0.01921   -0.03735
 41 O     0.00000   -0.03686    0.06977
 42 O    -0.00000    0.01161   -0.09991
 43 Mn    0.00000   -0.07042    0.08570
 44 Mn    0.00000   -1.78667    4.00612
 45 O     0.06067   -0.01590    0.01092
 46 O    -0.06067   -0.01590    0.01092
 47 O     0.00000   -0.04151   -0.04977
 48 O    -0.00000    0.00597    1.65862
 49 Mn   -0.00000    0.00405   -2.43137
 50 Mn    0.00000   -0.00079    2.72684
 51 O    -0.91744    0.00244   -1.01090
 52 O     0.91744    0.00244   -1.01090
 53 O    -0.00000    0.00869    0.42295
 54 O     0.00000   -0.00561   -0.61394
 55 Mn    0.00000   -0.13719    0.18807
 56 Mn   -0.00000    0.05690    0.07138
 57 O     0.02318    0.04233    0.01246
 58 O    -0.02318    0.04233    0.01246
 59 O    -0.00000    0.03163    0.18992
 60 O    -0.00000    0.01927   -0.00099
 61 Mn   -0.00000    0.04180    0.09989
 62 Mn    0.00000   -0.12879   -0.02314
 63 O    -0.01026    0.00641   -0.07516
 64 O     0.01026    0.00641   -0.07516
 65 O    -0.00000    0.01500    0.06080
 66 O     0.00000   -0.07122    0.03844
 67 Mn   -0.00000    0.08161    0.04683
 68 Mn    0.00000   -0.02772    0.10695
 69 O    -0.18364   -0.09202    0.59609
 70 O     0.18364   -0.09202    0.59609
 71 O    -0.00000    0.08496   -0.11513
 72 N     0.00000   -0.30061    0.05541
 73 N     0.00000   -0.33893    0.18127
 74 O    -0.00000    2.47408   -5.03069

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  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    1.378560   23.298966    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.371680   24.401850    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.778616   23.207086    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:15:07  -3.10   +inf  -567.678755    2      1      
iter:   2  01:17:42  -2.67  -2.81  -574.419143    3      1      
iter:   3  01:20:17  -3.19  -1.75  -568.001713    3      1      
iter:   4  01:22:52  -3.35  -2.45  -567.948206    3      1      
iter:   5  01:25:27  -3.57  -2.40  -567.636504    3      1      
iter:   6  01:28:02  -4.05  -3.05  -567.617709    3      1      
iter:   7  01:30:37  -4.08  -3.49  -567.626305    3      1      
iter:   8  01:33:12  -4.57  -3.22  -567.620039    2      1      
iter:   9  01:35:47  -4.85  -3.44  -567.619262    3      1      
iter:  10  01:38:22  -4.93  -3.65  -567.624834    3      1      
iter:  11  01:40:57  -4.90  -3.17  -567.619362    3      1      
iter:  12  01:43:32  -5.26  -3.59  -567.617850    3      1      
iter:  13  01:46:07  -4.97  -3.82  -567.619468    2      1      
iter:  14  01:48:41  -5.57  -3.60  -567.617566    2      1      
iter:  15  01:51:16  -5.31  -3.82  -567.618079    2      1      
iter:  16  01:53:51  -5.06  -3.71  -567.617136    2      1      
iter:  17  01:56:26  -5.59  -4.04  -567.617657    2      1      
iter:  18  01:59:01  -5.77  -4.11  -567.617350    2      1      
iter:  19  02:01:36  -5.72  -3.81  -567.617291    2      1      
iter:  20  02:04:11  -6.14  -4.33  -567.617450    2      1      
iter:  21  02:06:46  -6.45  -4.26  -567.617218    2      1      
iter:  22  02:09:20  -6.62  -4.15  -567.617349    2      1      
iter:  23  02:11:55  -6.66  -4.38  -567.617033    2      1      
iter:  24  02:14:30  -6.25  -4.19  -567.617895    2      1      
iter:  25  02:17:05  -6.36  -3.92  -567.617191    2      1      
iter:  26  02:19:40  -6.11  -4.12  -567.616988    2      1      
iter:  27  02:22:15  -6.23  -4.12  -567.617873    2      1      
iter:  28  02:24:50  -6.44  -3.83  -567.617129    2      1      
iter:  29  02:27:25  -6.67  -4.14  -567.617280    2      1      
iter:  30  02:29:59  -6.63  -4.54  -567.617074    2      1      
iter:  31  02:32:34  -6.92  -4.27  -567.617337    2      1      
iter:  32  02:35:09  -6.93  -4.32  -567.617227    2      1      
iter:  33  02:37:45  -6.81  -4.55  -567.617138    2      1      
iter:  34  02:40:20  -6.92  -4.19  -567.617328    2      1      
iter:  35  02:42:55  -6.96  -4.20  -567.617169    2      1      
iter:  36  02:45:28  -7.36  -4.61  -567.617286    2      1      
iter:  37  02:47:59  -7.36  -4.47  -567.617088    2      1      
iter:  38  02:50:30  -7.82  -4.58  -567.617115    2      1      

Converged after 38 iterations.

Dipole moment: (-45.174641, -29.170987, -0.406427) |e|*Ang

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

Kinetic:       +334.746187
Potential:     -463.083655
External:        +0.000000
XC:            -466.095392
Entropy (-ST):   -2.986473
Local:          +28.308982
--------------------------
Free energy:   -569.110352
Extrapolated:  -567.617115

Fermi level: -6.44424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.48624    0.13411
  0   331     -6.43348    0.10514
  0   332     -6.42070    0.09809
  0   333     -6.40275    0.08839

  1   330     -6.52484    0.30723
  1   331     -6.49223    0.27455
  1   332     -6.47219    0.25307
  1   333     -6.44696    0.22524



Forces in eV/Ang:
  0 O    -0.00000    0.00476    1.74002
  1 Mn    0.00000   -0.05351   -2.42154
  2 Mn   -0.00000    0.00226    2.76275
  3 O    -0.92338   -0.00138   -1.01157
  4 O     0.92338   -0.00138   -1.01157
  5 O     0.00000   -0.02832    0.28968
  6 O     0.00000   -0.03742   -0.70028
  7 Mn   -0.00000    0.13540    0.13350
  8 Mn   -0.00000    0.09766   -0.54447
  9 O     0.04446   -0.07185   -0.04172
 10 O    -0.04446   -0.07185   -0.04172
 11 O    -0.00000    0.22450    0.26932
 12 O     0.00000   -0.02977    0.08552
 13 Mn    0.00000   -0.06488   -0.03735
 14 Mn   -0.00000    0.05903   -0.00002
 15 O    -0.04223   -0.01578    0.05952
 16 O     0.04223   -0.01578    0.05952
 17 O     0.00000   -0.02481   -0.10072
 18 O    -0.00000    0.05943    0.04484
 19 Mn    0.00000   -0.01859    0.23090
 20 Mn   -0.00000    0.22181    0.26251
 21 O    -0.05446    0.03717   -0.09308
 22 O     0.05446    0.03717   -0.09308
 23 O     0.00000   -0.10710   -0.16130
 24 O     0.00000   -0.01441    1.69504
 25 Mn   -0.00000    0.04126   -2.54915
 26 Mn    0.00000   -0.00089    2.76651
 27 O    -0.92108   -0.00120   -1.01534
 28 O     0.92108   -0.00120   -1.01534
 29 O    -0.00000    0.02231    0.44507
 30 O    -0.00000    0.04563   -0.69448
 31 Mn    0.00000   -0.00538    0.17595
 32 Mn    0.00000   -0.09851   -0.21741
 33 O     0.08440    0.03643   -0.09013
 34 O    -0.08440    0.03643   -0.09013
 35 O     0.00000   -0.23629    0.23799
 36 O     0.00000   -0.06416   -0.14258
 37 Mn   -0.00000    0.07167    0.05873
 38 Mn    0.00000   -0.00441    0.02858
 39 O     0.00225    0.01891   -0.03723
 40 O    -0.00225    0.01891   -0.03723
 41 O     0.00000   -0.03556    0.06902
 42 O    -0.00000    0.01231   -0.10081
 43 Mn    0.00000   -0.07088    0.08464
 44 Mn    0.00000   -1.84322    4.03076
 45 O     0.07011   -0.02926   -0.00837
 46 O    -0.07011   -0.02926   -0.00837
 47 O     0.00000   -0.04131   -0.04904
 48 O    -0.00000    0.00645    1.65909
 49 Mn   -0.00000    0.00381   -2.42926
 50 Mn    0.00000   -0.00028    2.72747
 51 O    -0.91720    0.00217   -1.01097
 52 O     0.91720    0.00217   -1.01097
 53 O    -0.00000    0.00903    0.42272
 54 O     0.00000   -0.00539   -0.61299
 55 Mn    0.00000   -0.13717    0.18813
 56 Mn   -0.00000    0.05703    0.07231
 57 O     0.02285    0.04238    0.01270
 58 O    -0.02285    0.04238    0.01270
 59 O    -0.00000    0.03163    0.18982
 60 O    -0.00000    0.01948   -0.00114
 61 Mn   -0.00000    0.03822    0.09813
 62 Mn    0.00000   -0.12769   -0.02313
 63 O    -0.00960    0.00718   -0.07524
 64 O     0.00960    0.00718   -0.07524
 65 O    -0.00000    0.01466    0.06072
 66 O     0.00000   -0.07124    0.03768
 67 Mn   -0.00000    0.08022    0.04355
 68 Mn    0.00000   -0.02586    0.10447
 69 O    -0.18514   -0.09054    0.59794
 70 O     0.18514   -0.09054    0.59794
 71 O    -0.00000    0.08485   -0.11320
 72 N     0.00000   -0.29436   -0.06699
 73 N     0.00000   -0.36570    0.25388
 74 O    -0.00000    2.54446   -5.00336

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  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    1.374394   23.305298    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.362109   24.413076    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.764595   23.195393    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:52:44  -2.90   +inf  -567.950377    3      1      
iter:   2  05:55:20  -1.85  -2.41  -611.167743    3      1      
iter:   3  05:57:55  -2.52  -1.40  -571.223462    3      1      
iter:   4  06:00:31  -2.57  -1.91  -567.701289    3      1      
iter:   5  06:03:06  -2.93  -2.84  -567.678923    3      1      
iter:   6  06:05:41  -3.50  -2.96  -567.651676    3      1      
iter:   7  06:08:16  -3.77  -3.38  -567.655179    2      1      
iter:   8  06:10:52  -4.02  -3.29  -567.657449    3      1      
iter:   9  06:13:27  -4.11  -3.25  -567.708845    2      1      
iter:  10  06:16:01  -4.23  -2.72  -567.653292    2      1      
iter:  11  06:18:36  -3.78  -3.28  -567.774153    3      1      
iter:  12  06:21:11  -3.99  -2.68  -567.653662    3      1      
iter:  13  06:23:46  -4.73  -3.31  -567.649797    2      1      
iter:  14  06:26:21  -4.95  -3.44  -567.650238    2      1      
iter:  15  06:28:56  -4.99  -3.42  -567.651537    2      1      
iter:  16  06:31:31  -5.27  -3.42  -567.654384    2      1      
iter:  17  06:34:07  -4.44  -3.16  -567.663370    3      1      
iter:  18  06:36:42  -4.49  -3.11  -567.648277    3      1      
iter:  19  06:39:17  -5.08  -3.50  -567.649540    3      1      
iter:  20  06:41:52  -5.24  -3.40  -567.648369    2      1      
iter:  21  06:44:27  -5.32  -3.60  -567.647462    2      1      
iter:  22  06:47:02  -5.33  -3.46  -567.653329    2      1      
iter:  23  06:49:37  -4.90  -3.32  -567.646488    3      1      
iter:  24  06:52:12  -5.39  -3.82  -567.647152    2      1      
iter:  25  06:54:47  -4.97  -3.68  -567.654014    2      1      
iter:  26  06:57:22  -5.25  -3.23  -567.646260    3      1      
iter:  27  06:59:57  -5.78  -4.02  -567.646398    2      1      
iter:  28  07:02:33  -6.02  -4.18  -567.646105    2      1      
iter:  29  07:05:08  -6.32  -3.97  -567.646207    2      1      
iter:  30  07:07:44  -5.81  -4.17  -567.645991    2      1      
iter:  31  07:10:18  -5.45  -4.09  -567.646441    2      1      
iter:  32  07:12:53  -5.49  -3.78  -567.646964    2      1      
iter:  33  07:15:29  -6.00  -3.86  -567.645958    2      1      
iter:  34  07:18:04  -6.00  -4.11  -567.648509    2      1      
iter:  35  07:20:41  -6.15  -3.60  -567.646010    2      1      
iter:  36  07:23:17  -6.80  -4.67  -567.646133    2      1      
iter:  37  07:25:54  -6.94  -4.69  -567.646023    2      1      
iter:  38  07:28:30  -6.90  -4.58  -567.645989    2      1      
iter:  39  07:31:06  -6.71  -4.21  -567.646182    2      1      
iter:  40  07:33:43  -6.40  -4.29  -567.645963    2      1      
iter:  41  07:36:19  -6.45  -3.87  -567.646584    2      1      
iter:  42  07:38:55  -6.91  -4.16  -567.646056    2      1      
iter:  43  07:41:32  -7.38  -4.50  -567.646146    2      1      
iter:  44  07:44:09  -7.52  -4.65  -567.646168    2      1      

Converged after 44 iterations.

Dipole moment: (-45.174637, -29.176933, -0.402303) |e|*Ang

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

Kinetic:       +334.007925
Potential:     -462.500702
External:        +0.000000
XC:            -465.967217
Entropy (-ST):   -2.985981
Local:          +28.306817
--------------------------
Free energy:   -569.139158
Extrapolated:  -567.646168

Fermi level: -6.44093

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.48300    0.13414
  0   331     -6.43037    0.10525
  0   332     -6.41732    0.09805
  0   333     -6.39996    0.08866

  1   330     -6.52134    0.30704
  1   331     -6.48935    0.27500
  1   332     -6.46856    0.25273
  1   333     -6.44308    0.22461



Forces in eV/Ang:
  0 O    -0.00000    0.00409    1.73921
  1 Mn    0.00000   -0.05500   -2.42556
  2 Mn   -0.00000    0.00163    2.76280
  3 O    -0.92380   -0.00252   -1.01148
  4 O     0.92380   -0.00252   -1.01148
  5 O     0.00000   -0.02864    0.28960
  6 O     0.00000   -0.03739   -0.70045
  7 Mn   -0.00000    0.13513    0.13343
  8 Mn   -0.00000    0.09713   -0.54524
  9 O     0.04435   -0.07199   -0.04233
 10 O    -0.04435   -0.07199   -0.04233
 11 O    -0.00000    0.22464    0.26837
 12 O     0.00000   -0.02965    0.08411
 13 Mn    0.00000   -0.07000   -0.03715
 14 Mn   -0.00000    0.05913   -0.00188
 15 O    -0.04248   -0.01491    0.05854
 16 O     0.04248   -0.01491    0.05854
 17 O     0.00000   -0.02380   -0.10379
 18 O    -0.00000    0.05897    0.04508
 19 Mn    0.00000   -0.01888    0.22555
 20 Mn   -0.00000    0.23011    0.26035
 21 O    -0.05592    0.04021   -0.09318
 22 O     0.05592    0.04021   -0.09318
 23 O     0.00000   -0.10661   -0.15915
 24 O     0.00000   -0.01269    1.69397
 25 Mn   -0.00000    0.04217   -2.55207
 26 Mn   -0.00000    0.00067    2.76675
 27 O    -0.92154   -0.00052   -1.01523
 28 O     0.92154   -0.00052   -1.01523
 29 O    -0.00000    0.02324    0.44500
 30 O    -0.00000    0.04585   -0.69530
 31 Mn    0.00000   -0.00539    0.17586
 32 Mn    0.00000   -0.09792   -0.21845
 33 O     0.08427    0.03653   -0.09055
 34 O    -0.08427    0.03653   -0.09055
 35 O     0.00000   -0.23640    0.23708
 36 O     0.00000   -0.06568   -0.14364
 37 Mn   -0.00000    0.07195    0.05710
 38 Mn    0.00000   -0.00374    0.02723
 39 O     0.00231    0.01905   -0.03803
 40 O    -0.00231    0.01905   -0.03803
 41 O     0.00000   -0.03682    0.06784
 42 O    -0.00000    0.01259   -0.10065
 43 Mn    0.00000   -0.07035    0.08369
 44 Mn    0.00000   -1.90566    4.05279
 45 O     0.08001   -0.04176   -0.03015
 46 O    -0.08001   -0.04176   -0.03015
 47 O     0.00000   -0.04149   -0.04792
 48 O    -0.00000    0.00543    1.65790
 49 Mn   -0.00000    0.00443   -2.43536
 50 Mn    0.00000   -0.00121    2.72790
 51 O    -0.91752    0.00265   -1.01083
 52 O     0.91752    0.00265   -1.01083
 53 O    -0.00000    0.00838    0.42226
 54 O     0.00000   -0.00561   -0.61434
 55 Mn    0.00000   -0.13695    0.18809
 56 Mn   -0.00000    0.05722    0.07172
 57 O     0.02272    0.04242    0.01217
 58 O    -0.02272    0.04242    0.01217
 59 O    -0.00000    0.03160    0.18890
 60 O    -0.00000    0.02018   -0.00397
 61 Mn   -0.00000    0.04422    0.09495
 62 Mn    0.00000   -0.12880   -0.02456
 63 O    -0.00970    0.00608   -0.07615
 64 O     0.00970    0.00608   -0.07615
 65 O    -0.00000    0.01430    0.06149
 66 O     0.00000   -0.07161    0.03776
 67 Mn   -0.00000    0.07894    0.03808
 68 Mn    0.00000   -0.02584    0.10559
 69 O    -0.18689   -0.09115    0.60000
 70 O     0.18689   -0.09115    0.60000
 71 O    -0.00000    0.08450   -0.11187
 72 N     0.00000   -0.30873    0.60379
 73 N     0.00000   -0.40025   -0.35055
 74 O    -0.00000    2.58993   -4.98996

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  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    1.369364   23.323454    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.348850   24.417714    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.748998   23.182603    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:04:15  -2.50   +inf  -572.933509    4      1      
iter:   2  10:06:59  -0.09  -1.80  -974.363316    36     1      
iter:   3  10:09:42  -1.36  -0.97  -655.496580    36     1      
iter:   4  10:12:26  -1.26  -1.37  -570.351077    37     1      
iter:   5  10:15:10  -1.85  -1.97  -571.069202    4      1      
iter:   6  10:17:53  -2.37  -1.92  -569.302390    3      1      
iter:   7  10:20:36  -1.57  -2.11  -578.558542    4      1      
iter:   8  10:23:19  -2.22  -1.71  -569.525807    4      1      
iter:   9  10:26:01  -2.61  -2.06  -567.966738    3      1      
iter:  10  10:28:44  -3.16  -2.46  -567.715837    3      1      
iter:  11  10:31:27  -3.16  -2.91  -567.801837    3      1      
iter:  12  10:34:10  -3.69  -2.68  -567.739397    3      1      
iter:  13  10:36:52  -3.84  -2.83  -567.749216    2      1      
iter:  14  10:39:35  -3.94  -2.76  -567.704428    3      1      
iter:  15  10:42:17  -3.79  -3.09  -567.785871    3      1      
iter:  16  10:45:00  -4.00  -2.66  -567.736283    3      1      
iter:  17  10:47:43  -4.36  -2.81  -567.697104    3      1      
iter:  18  10:50:26  -4.01  -3.05  -567.723597    3      1      
iter:  19  10:53:10  -4.04  -2.88  -567.700921    3      1      
iter:  20  10:55:52  -4.32  -3.02  -567.699786    2      1      
iter:  21  10:58:36  -4.43  -2.96  -567.727997    3      1      
iter:  22  11:01:18  -4.16  -2.82  -567.724514    3      1      
iter:  23  11:04:02  -4.33  -2.82  -567.682347    3      1      
iter:  24  11:06:45  -4.19  -3.26  -567.690554    3      1      
iter:  25  11:09:27  -4.51  -3.10  -567.683521    3      1      
iter:  26  11:12:11  -4.92  -3.21  -567.680107    3      1      
iter:  27  11:14:52  -5.00  -3.38  -567.683243    3      1      
iter:  28  11:17:35  -4.07  -3.20  -567.889896    3      1      
iter:  29  11:20:18  -4.01  -2.50  -567.708791    3      1      
iter:  30  11:23:01  -4.29  -2.87  -567.689247    3      1      
iter:  31  11:25:45  -4.80  -3.13  -567.686948    3      1      
iter:  32  11:28:28  -4.96  -3.12  -567.680978    2      1      
iter:  33  11:31:11  -4.54  -3.25  -567.693291    3      1      
iter:  34  11:33:55  -4.06  -3.10  -567.760999    3      1      
iter:  35  11:36:37  -4.19  -2.69  -567.675589    3      1      
iter:  36  11:39:20  -4.72  -3.31  -567.682684    2      1      
iter:  37  11:42:03  -4.95  -3.14  -567.675161    3      1      
iter:  38  11:44:46  -5.10  -3.46  -567.679659    3      1      
iter:  39  11:47:29  -5.04  -3.22  -567.680543    3      1      
iter:  40  11:50:13  -4.71  -3.24  -567.686359    3      1      
iter:  41  11:52:56  -4.77  -3.06  -567.672450    3      1      
iter:  42  11:55:40  -5.03  -3.46  -567.673180    3      1      
iter:  43  11:58:23  -4.85  -3.54  -567.677844    2      1      
iter:  44  12:01:06  -5.01  -3.35  -567.675856    2      1      
iter:  45  12:03:49  -4.99  -3.28  -567.682188    3      1      
iter:  46  12:06:32  -5.25  -3.14  -567.674343    3      1      
iter:  47  12:09:15  -5.62  -3.34  -567.674046    3      1      
iter:  48  12:12:00  -5.87  -3.39  -567.674338    2      1      
iter:  49  12:14:43  -5.85  -3.40  -567.672365    2      1      
iter:  50  12:17:26  -5.43  -3.52  -567.671388    2      1      
iter:  51  12:20:09  -4.89  -3.61  -567.674681    2      1      
iter:  52  12:22:52  -5.16  -3.28  -567.674020    2      1      
iter:  53  12:25:35  -5.14  -3.41  -567.672193    2      1      
iter:  54  12:28:19  -5.49  -3.60  -567.672081    3      1      
iter:  55  12:31:01  -6.05  -3.50  -567.670860    2      1      
iter:  56  12:33:44  -6.29  -3.71  -567.670150    2      1      
iter:  57  12:36:26  -5.90  -3.81  -567.670639    2      1      
iter:  58  12:39:09  -5.37  -3.73  -567.673465    2      1      
iter:  59  12:41:51  -5.45  -3.32  -567.670655    2      1      
iter:  60  12:44:34  -5.32  -3.77  -567.672619    3      1      
iter:  61  12:47:17  -5.62  -3.50  -567.670445    3      1      
iter:  62  12:50:00  -6.39  -3.74  -567.670168    2      1      
iter:  63  12:52:43  -6.52  -3.83  -567.670594    2      1      
iter:  64  12:55:25  -5.89  -3.77  -567.669839    2      1      
iter:  65  12:58:07  -5.78  -3.65  -567.669729    2      1      
iter:  66  13:00:50  -5.88  -3.88  -567.670489    2      1      
iter:  67  13:03:32  -5.74  -3.77  -567.670320    2      1      
iter:  68  13:06:15  -6.02  -3.87  -567.670035    2      1      
iter:  69  13:08:58  -6.58  -4.01  -567.669346    2      1      
iter:  70  13:11:41  -6.47  -4.25  -567.670349    2      1      
iter:  71  13:14:24  -6.44  -3.73  -567.669474    2      1      
iter:  72  13:17:07  -6.76  -4.10  -567.669793    2      1      
iter:  73  13:19:47  -6.72  -4.01  -567.669788    2      1      
iter:  74  13:22:26  -7.10  -3.99  -567.669507    2      1      
iter:  75  13:25:04  -7.36  -4.14  -567.669757    2      1      
iter:  76  13:27:43  -6.25  -4.05  -567.670108    2      1      
iter:  77  13:30:22  -6.25  -3.72  -567.669801    2      1      
iter:  78  13:33:01  -6.27  -3.97  -567.669374    2      1      
iter:  79  13:35:40  -6.59  -3.92  -567.669458    2      1      
iter:  80  13:38:18  -6.94  -4.19  -567.669718    2      1      
iter:  81  13:40:56  -7.41  -4.17  -567.669410    2      1      

Converged after 81 iterations.

Dipole moment: (-45.174637, -29.176167, -0.404389) |e|*Ang

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

Kinetic:       +336.442981
Potential:     -464.469089
External:        +0.000000
XC:            -466.461069
Entropy (-ST):   -2.985805
Local:          +28.310669
--------------------------
Free energy:   -569.162313
Extrapolated:  -567.669410

Fermi level: -6.44289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.48489    0.13411
  0   331     -6.43210    0.10513
  0   332     -6.41919    0.09801
  0   333     -6.40206    0.08874

  1   330     -6.52318    0.30693
  1   331     -6.49153    0.27523
  1   332     -6.47046    0.25267
  1   333     -6.44504    0.22461



Forces in eV/Ang:
  0 O    -0.00000    0.00413    1.74214
  1 Mn    0.00000   -0.05461   -2.42273
  2 Mn   -0.00000    0.00168    2.76192
  3 O    -0.92408   -0.00246   -1.01216
  4 O     0.92408   -0.00246   -1.01216
  5 O     0.00000   -0.02883    0.28888
  6 O     0.00000   -0.03710   -0.70166
  7 Mn   -0.00000    0.13553    0.13377
  8 Mn   -0.00000    0.09733   -0.54569
  9 O     0.04501   -0.07181   -0.04239
 10 O    -0.04501   -0.07181   -0.04239
 11 O    -0.00000    0.22480    0.26856
 12 O     0.00000   -0.02961    0.08610
 13 Mn    0.00000   -0.07270   -0.03733
 14 Mn   -0.00000    0.05984   -0.00137
 15 O    -0.04271   -0.01483    0.05832
 16 O     0.04271   -0.01483    0.05832
 17 O     0.00000   -0.02238   -0.09884
 18 O    -0.00000    0.05956    0.04764
 19 Mn    0.00000   -0.01955    0.21614
 20 Mn   -0.00000    0.23746    0.24910
 21 O    -0.05932    0.04438   -0.09557
 22 O     0.05932    0.04438   -0.09557
 23 O     0.00000   -0.10600   -0.17145
 24 O     0.00000   -0.01311    1.69722
 25 Mn   -0.00000    0.04205   -2.54976
 26 Mn   -0.00000    0.00058    2.76578
 27 O    -0.92179   -0.00056   -1.01589
 28 O     0.92179   -0.00056   -1.01589
 29 O    -0.00000    0.02317    0.44412
 30 O    -0.00000    0.04560   -0.69661
 31 Mn    0.00000   -0.00547    0.17630
 32 Mn    0.00000   -0.09805   -0.21915
 33 O     0.08484    0.03648   -0.09068
 34 O    -0.08484    0.03648   -0.09068
 35 O     0.00000   -0.23650    0.23758
 36 O     0.00000   -0.06669   -0.14160
 37 Mn   -0.00000    0.07440    0.05800
 38 Mn    0.00000   -0.00487    0.02778
 39 O     0.00175    0.01901   -0.03835
 40 O    -0.00175    0.01901   -0.03835
 41 O     0.00000   -0.03711    0.06911
 42 O    -0.00000    0.01276   -0.09791
 43 Mn    0.00000   -0.07229    0.07813
 44 Mn    0.00000   -1.97400    4.08610
 45 O     0.08955   -0.05273   -0.05483
 46 O    -0.08955   -0.05273   -0.05483
 47 O     0.00000   -0.04103   -0.04927
 48 O    -0.00000    0.00577    1.66124
 49 Mn   -0.00000    0.00421   -2.43178
 50 Mn    0.00000   -0.00111    2.72700
 51 O    -0.91786    0.00261   -1.01157
 52 O     0.91786    0.00261   -1.01157
 53 O    -0.00000    0.00860    0.42125
 54 O     0.00000   -0.00562   -0.61550
 55 Mn    0.00000   -0.13723    0.18832
 56 Mn   -0.00000    0.05724    0.07185
 57 O     0.02337    0.04223    0.01204
 58 O    -0.02337    0.04223    0.01204
 59 O    -0.00000    0.03155    0.18890
 60 O    -0.00000    0.02144   -0.00334
 61 Mn   -0.00000    0.04381    0.09302
 62 Mn    0.00000   -0.12831   -0.02464
 63 O    -0.01011    0.00578   -0.07658
 64 O     0.01011    0.00578   -0.07658
 65 O    -0.00000    0.01321    0.06689
 66 O     0.00000   -0.07144    0.04135
 67 Mn   -0.00000    0.07946    0.03175
 68 Mn    0.00000   -0.02534    0.10217
 69 O    -0.18954   -0.09208    0.60337
 70 O     0.18954   -0.09208    0.60337
 71 O    -0.00000    0.08294   -0.12223
 72 N     0.00000   -0.33340   -1.37760
 73 N     0.00000   -0.33375    1.56879
 74 O    -0.00000    2.73898   -4.95371

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  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    1.363853   23.328460    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.334030   24.437574    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.734144   23.169735    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:23:55  -2.49   +inf  -568.160403    4      1      
iter:   2  14:26:38  -1.77  -2.33  -623.891246    34     1      
iter:   3  14:29:20  -2.28  -1.38  -573.033038    3      1      
iter:   4  14:32:04  -2.38  -1.87  -568.550960    4      1      
iter:   5  14:34:47  -2.64  -2.22  -567.848718    3      1      
iter:   6  14:37:30  -3.10  -2.59  -567.744855    3      1      
iter:   7  14:40:13  -3.27  -3.02  -567.887548    3      1      
iter:   8  14:42:57  -3.68  -2.56  -567.727183    3      1      
iter:   9  14:45:39  -3.71  -3.24  -567.849149    3      1      
iter:  10  14:48:23  -3.79  -2.57  -567.771633    3      1      
iter:  11  14:51:05  -3.79  -2.88  -567.863943    3      1      
iter:  12  14:53:48  -4.08  -2.54  -567.779391    3      1      
iter:  13  14:56:31  -4.02  -2.73  -567.775927    3      1      
iter:  14  14:59:13  -3.85  -2.80  -567.746397    3      1      
iter:  15  15:01:57  -4.08  -2.95  -567.728680    2      1      
iter:  16  15:04:39  -4.45  -3.01  -567.741507    3      1      
iter:  17  15:07:23  -4.61  -2.89  -567.728057    3      1      
iter:  18  15:10:05  -4.70  -2.98  -567.729374    3      1      
iter:  19  15:12:48  -4.72  -2.98  -567.721069    3      1      
iter:  20  15:15:31  -4.65  -3.13  -567.715467    2      1      
iter:  21  15:18:14  -4.37  -3.16  -567.734684    2      1      
iter:  22  15:20:58  -4.29  -3.07  -567.713111    3      1      
iter:  23  15:23:41  -4.63  -3.40  -567.710874    3      1      
iter:  24  15:26:24  -4.34  -3.44  -567.716441    2      1      
iter:  25  15:29:08  -4.60  -3.21  -567.713965    3      1      
iter:  26  15:31:51  -4.93  -3.29  -567.709913    3      1      
iter:  27  15:34:35  -5.16  -3.64  -567.708780    2      1      
iter:  28  15:37:18  -5.23  -3.76  -567.708353    2      1      
iter:  29  15:40:02  -5.45  -3.61  -567.708808    2      1      
iter:  30  15:42:45  -5.30  -3.91  -567.708629    3      1      
iter:  31  15:45:28  -5.12  -3.78  -567.710524    2      1      
iter:  32  15:48:11  -5.25  -3.58  -567.709389    3      1      
iter:  33  15:50:54  -5.14  -3.47  -567.708493    3      1      
iter:  34  15:53:38  -5.26  -3.66  -567.709159    2      1      
iter:  35  15:56:21  -5.60  -3.72  -567.708164    2      1      
iter:  36  15:59:05  -5.77  -3.61  -567.707940    2      1      
iter:  37  16:01:48  -5.95  -3.99  -567.707665    2      1      
iter:  38  16:04:31  -5.99  -4.01  -567.708547    2      1      
iter:  39  16:07:15  -5.98  -3.81  -567.707979    2      1      
iter:  40  16:09:58  -6.10  -4.04  -567.707540    2      1      
iter:  41  16:12:41  -5.94  -4.04  -567.709472    2      1      
iter:  42  16:15:25  -6.03  -3.65  -567.708051    2      1      
iter:  43  16:18:07  -6.32  -3.89  -567.708082    2      1      
iter:  44  16:20:52  -6.50  -4.07  -567.707715    2      1      
iter:  45  16:23:35  -6.72  -4.12  -567.707739    2      1      
iter:  46  16:26:17  -6.83  -4.29  -567.708054    2      1      
iter:  47  16:28:59  -6.43  -4.12  -567.707703    2      1      
iter:  48  16:31:43  -6.34  -3.95  -567.708232    2      1      
iter:  49  16:34:25  -6.42  -3.89  -567.707717    2      1      
iter:  50  16:37:09  -6.40  -4.06  -567.708205    2      1      
iter:  51  16:39:52  -6.51  -4.05  -567.708107    2      1      
iter:  52  16:42:36  -6.76  -4.04  -567.707599    2      1      
iter:  53  16:45:19  -7.00  -4.32  -567.707800    2      1      
iter:  54  16:48:02  -6.81  -4.27  -567.707727    2      1      
iter:  55  16:50:47  -6.53  -4.03  -567.708034    2      1      
iter:  56  16:53:30  -6.57  -4.04  -567.707643    2      1      
iter:  57  16:56:14  -6.53  -4.13  -567.707663    2      1      
iter:  58  16:58:57  -6.57  -3.92  -567.708074    2      1      
iter:  59  17:01:40  -7.17  -4.19  -567.707775    2      1      
iter:  60  17:04:24  -7.21  -4.41  -567.707911    2      1      
iter:  61  17:07:07  -7.04  -4.26  -567.707772    2      1      
iter:  62  17:09:50  -7.13  -4.34  -567.707920    2      1      
iter:  63  17:12:33  -7.09  -4.34  -567.708042    2      1      
iter:  64  17:15:15  -6.76  -4.07  -567.707456    2      1      
iter:  65  17:17:58  -7.21  -4.19  -567.707683    2      1      
iter:  66  17:20:41  -7.38  -4.52  -567.707679    2      1      
iter:  67  17:23:25  -7.51  -4.53  -567.707745    2      1      

Converged after 67 iterations.

Dipole moment: (-45.174557, -29.192480, -0.398069) |e|*Ang

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

Kinetic:       +333.888202
Potential:     -462.421629
External:        +0.000000
XC:            -465.987403
Entropy (-ST):   -2.985760
Local:          +28.305965
--------------------------
Free energy:   -569.200626
Extrapolated:  -567.707745

Fermi level: -6.43681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.47858    0.13399
  0   331     -6.42567    0.10493
  0   332     -6.41308    0.09799
  0   333     -6.39582    0.08865

  1   330     -6.51728    0.30710
  1   331     -6.48554    0.27532
  1   332     -6.46485    0.25318
  1   333     -6.43905    0.22472



Forces in eV/Ang:
  0 O    -0.00000    0.00464    1.73879
  1 Mn    0.00000   -0.05309   -2.42478
  2 Mn   -0.00000    0.00221    2.76287
  3 O    -0.92483   -0.00150   -1.01230
  4 O     0.92483   -0.00150   -1.01230
  5 O     0.00000   -0.02840    0.28902
  6 O     0.00000   -0.03738   -0.70295
  7 Mn   -0.00000    0.13524    0.13331
  8 Mn   -0.00000    0.09689   -0.54562
  9 O     0.04483   -0.07198   -0.04253
 10 O    -0.04483   -0.07198   -0.04253
 11 O    -0.00000    0.22440    0.26884
 12 O     0.00000   -0.02940    0.08664
 13 Mn    0.00000   -0.07662   -0.03719
 14 Mn   -0.00000    0.05920   -0.00027
 15 O    -0.04252   -0.01539    0.05895
 16 O     0.04252   -0.01539    0.05895
 17 O     0.00000   -0.02240   -0.10587
 18 O    -0.00000    0.05754    0.04381
 19 Mn    0.00000   -0.01853    0.23017
 20 Mn   -0.00000    0.24161    0.24119
 21 O    -0.05993    0.04749   -0.08716
 22 O     0.05993    0.04749   -0.08716
 23 O     0.00000   -0.10697   -0.15996
 24 O     0.00000   -0.01431    1.69382
 25 Mn   -0.00000    0.04133   -2.55279
 26 Mn    0.00000   -0.00074    2.76664
 27 O    -0.92254   -0.00112   -1.01605
 28 O     0.92254   -0.00112   -1.01605
 29 O    -0.00000    0.02235    0.44436
 30 O    -0.00000    0.04576   -0.69717
 31 Mn    0.00000   -0.00566    0.17550
 32 Mn    0.00000   -0.09750   -0.21899
 33 O     0.08475    0.03645   -0.09077
 34 O    -0.08475    0.03645   -0.09077
 35 O     0.00000   -0.23614    0.23745
 36 O     0.00000   -0.06728   -0.14202
 37 Mn   -0.00000    0.07660    0.05797
 38 Mn    0.00000   -0.00412    0.02882
 39 O     0.00212    0.01886   -0.03727
 40 O    -0.00212    0.01886   -0.03727
 41 O     0.00000   -0.03696    0.06732
 42 O    -0.00000    0.01405   -0.10117
 43 Mn    0.00000   -0.07289    0.08917
 44 Mn    0.00000   -2.03999    4.10773
 45 O     0.10237   -0.07089   -0.07609
 46 O    -0.10237   -0.07089   -0.07609
 47 O     0.00000   -0.04019   -0.04547
 48 O    -0.00000    0.00644    1.65801
 49 Mn   -0.00000    0.00349   -2.43259
 50 Mn    0.00000   -0.00035    2.72763
 51 O    -0.91861    0.00221   -1.01169
 52 O     0.91861    0.00221   -1.01169
 53 O    -0.00000    0.00880    0.42123
 54 O     0.00000   -0.00555   -0.61572
 55 Mn    0.00000   -0.13685    0.18793
 56 Mn   -0.00000    0.05749    0.07183
 57 O     0.02312    0.04242    0.01199
 58 O    -0.02312    0.04242    0.01199
 59 O    -0.00000    0.03159    0.18936
 60 O    -0.00000    0.02185   -0.00499
 61 Mn   -0.00000    0.04475    0.09038
 62 Mn    0.00000   -0.12813   -0.02426
 63 O    -0.00983    0.00648   -0.07580
 64 O     0.00983    0.00648   -0.07580
 65 O    -0.00000    0.01356    0.06714
 66 O     0.00000   -0.07111    0.03813
 67 Mn   -0.00000    0.07509    0.03820
 68 Mn    0.00000   -0.02233    0.10051
 69 O    -0.19166   -0.09065    0.60544
 70 O     0.19166   -0.09065    0.60544
 71 O    -0.00000    0.08417   -0.10967
 72 N     0.00000   -0.41335    0.71474
 73 N     0.00000   -0.27029   -0.48819
 74 O    -0.00000    2.73026   -4.93783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.356618   23.344977    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.316349   24.450961    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.718917   23.156667    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:05:12  -2.59   +inf  -569.021337    3      1      
iter:   2  19:07:56  -1.20  -2.12  -705.707061    3      1      
iter:   3  19:10:40  -1.98  -1.16  -586.541763    3      1      
iter:   4  19:13:22  -1.88  -1.63  -568.375429    3      1      
iter:   5  19:16:05  -2.33  -2.32  -568.098521    3      1      
iter:   6  19:18:48  -2.96  -2.40  -568.103699    3      1      
iter:   7  19:21:31  -2.99  -2.44  -567.778955    3      1      
iter:   8  19:24:15  -3.20  -2.84  -567.802043    3      1      
iter:   9  19:26:59  -3.58  -2.81  -567.762627    2      1      
iter:  10  19:29:42  -3.91  -3.01  -567.748775    2      1      
iter:  11  19:32:25  -4.18  -3.31  -567.762637    2      1      
iter:  12  19:35:08  -4.43  -3.08  -567.748009    3      1      
iter:  13  19:37:52  -4.51  -3.44  -567.747825    3      1      
iter:  14  19:40:35  -4.42  -3.42  -567.752412    3      1      
iter:  15  19:43:19  -4.37  -3.41  -567.749387    2      1      
iter:  16  19:46:01  -4.71  -3.33  -567.766048    2      1      
iter:  17  19:48:45  -4.75  -3.01  -567.747935    2      1      
iter:  18  19:51:28  -4.77  -3.37  -567.745638    2      1      
iter:  19  19:54:12  -4.93  -3.49  -567.752561    3      1      
iter:  20  19:56:55  -5.01  -3.23  -567.747070    3      1      
iter:  21  19:59:39  -5.57  -3.56  -567.746128    2      1      
iter:  22  20:02:23  -5.67  -3.56  -567.744462    2      1      
iter:  23  20:05:06  -5.53  -3.82  -567.744721    2      1      
iter:  24  20:07:49  -5.66  -3.68  -567.745702    2      1      
iter:  25  20:10:33  -5.78  -3.63  -567.745599    2      1      
iter:  26  20:13:16  -5.42  -3.70  -567.744171    2      1      
iter:  27  20:15:59  -5.47  -3.68  -567.744327    2      1      
iter:  28  20:18:42  -5.56  -3.80  -567.747199    2      1      
iter:  29  20:21:24  -5.54  -3.42  -567.744388    2      1      
iter:  30  20:24:08  -5.20  -3.76  -567.748532    2      1      
iter:  31  20:26:52  -5.36  -3.28  -567.743893    2      1      
iter:  32  20:29:35  -5.67  -3.81  -567.742775    2      1      
iter:  33  20:32:18  -5.93  -3.89  -567.743859    2      1      
iter:  34  20:35:01  -6.07  -3.84  -567.743054    2      1      
iter:  35  20:37:45  -6.42  -3.95  -567.743327    2      1      
iter:  36  20:40:28  -6.57  -4.26  -567.743231    2      1      
iter:  37  20:43:11  -6.84  -4.08  -567.742959    2      1      
iter:  38  20:45:54  -6.82  -4.29  -567.743177    2      1      
iter:  39  20:48:38  -6.47  -4.19  -567.742755    2      1      
iter:  40  20:51:22  -6.41  -4.00  -567.743721    2      1      
iter:  41  20:54:05  -6.67  -3.87  -567.743052    2      1      
iter:  42  20:56:47  -6.65  -4.12  -567.743037    1      1      
iter:  43  20:59:31  -6.88  -4.18  -567.743104    2      1      
iter:  44  21:02:15  -7.38  -4.36  -567.742926    2      1      
iter:  45  21:04:57  -7.02  -4.35  -567.743434    2      1      
iter:  46  21:07:41  -6.76  -4.08  -567.742846    2      1      
iter:  47  21:10:26  -6.98  -4.08  -567.743046    2      1      
iter:  48  21:13:09  -6.84  -4.39  -567.743039    2      1      
iter:  49  21:15:53  -6.82  -4.17  -567.742932    2      1      
iter:  50  21:18:36  -7.21  -4.23  -567.743070    2      1      
iter:  51  21:21:19  -7.24  -4.43  -567.742762    2      1      
iter:  52  21:24:01  -7.22  -4.36  -567.743118    2      1      
iter:  53  21:26:43  -7.56  -4.25  -567.742977    2      1      

Converged after 53 iterations.

Dipole moment: (-45.174574, -29.201259, -0.398060) |e|*Ang

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

Kinetic:       +334.446518
Potential:     -462.881213
External:        +0.000000
XC:            -466.120061
Entropy (-ST):   -2.985673
Local:          +28.304614
--------------------------
Free energy:   -569.235814
Extrapolated:  -567.742977

Fermi level: -6.43679

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.47843    0.13392
  0   331     -6.42557    0.10489
  0   332     -6.41295    0.09793
  0   333     -6.39608    0.08880

  1   330     -6.51701    0.30686
  1   331     -6.48585    0.27567
  1   332     -6.46457    0.25290
  1   333     -6.43888    0.22455



Forces in eV/Ang:
  0 O    -0.00000    0.00314    1.74040
  1 Mn    0.00000   -0.05525   -2.42371
  2 Mn   -0.00000    0.00102    2.76122
  3 O    -0.92414   -0.00312   -1.01224
  4 O     0.92414   -0.00312   -1.01224
  5 O     0.00000   -0.02934    0.29019
  6 O     0.00000   -0.03737   -0.70185
  7 Mn   -0.00000    0.13479    0.13350
  8 Mn   -0.00000    0.09648   -0.54598
  9 O     0.04488   -0.07227   -0.04272
 10 O    -0.04488   -0.07227   -0.04272
 11 O    -0.00000    0.22453    0.26812
 12 O     0.00000   -0.02932    0.08680
 13 Mn    0.00000   -0.08153   -0.03657
 14 Mn   -0.00000    0.05991   -0.00084
 15 O    -0.04272   -0.01466    0.05886
 16 O     0.04272   -0.01466    0.05886
 17 O     0.00000   -0.02125   -0.10390
 18 O    -0.00000    0.05717    0.04563
 19 Mn    0.00000   -0.01916    0.22397
 20 Mn   -0.00000    0.24988    0.22750
 21 O    -0.06214    0.05190   -0.08669
 22 O     0.06214    0.05190   -0.08669
 23 O     0.00000   -0.10663   -0.16707
 24 O     0.00000   -0.01176    1.69518
 25 Mn   -0.00000    0.04228   -2.54928
 26 Mn   -0.00000    0.00147    2.76541
 27 O    -0.92190   -0.00037   -1.01603
 28 O     0.92190   -0.00037   -1.01603
 29 O    -0.00000    0.02368    0.44553
 30 O    -0.00000    0.04592   -0.69667
 31 Mn    0.00000   -0.00547    0.17574
 32 Mn    0.00000   -0.09668   -0.21954
 33 O     0.08476    0.03661   -0.09081
 34 O    -0.08476    0.03661   -0.09081
 35 O     0.00000   -0.23619    0.23700
 36 O     0.00000   -0.06882   -0.14194
 37 Mn   -0.00000    0.07841    0.05837
 38 Mn    0.00000   -0.00446    0.02851
 39 O     0.00201    0.01894   -0.03746
 40 O    -0.00201    0.01894   -0.03746
 41 O     0.00000   -0.03871    0.06867
 42 O    -0.00000    0.01476   -0.09924
 43 Mn    0.00000   -0.07441    0.08640
 44 Mn    0.00000   -2.10569    4.13542
 45 O     0.11439   -0.08435   -0.10252
 46 O    -0.11439   -0.08435   -0.10252
 47 O     0.00000   -0.03982   -0.04450
 48 O    -0.00000    0.00539    1.65915
 49 Mn   -0.00000    0.00471   -2.43355
 50 Mn    0.00000   -0.00136    2.72684
 51 O    -0.91786    0.00311   -1.01162
 52 O     0.91786    0.00311   -1.01162
 53 O    -0.00000    0.00828    0.42222
 54 O     0.00000   -0.00571   -0.61603
 55 Mn    0.00000   -0.13664    0.18817
 56 Mn   -0.00000    0.05720    0.07181
 57 O     0.02322    0.04251    0.01179
 58 O    -0.02322    0.04251    0.01179
 59 O    -0.00000    0.03153    0.18872
 60 O    -0.00000    0.02272   -0.00676
 61 Mn   -0.00000    0.04865    0.08790
 62 Mn    0.00000   -0.12880   -0.02500
 63 O    -0.01018    0.00555   -0.07612
 64 O     0.01018    0.00555   -0.07612
 65 O    -0.00000    0.01282    0.07125
 66 O     0.00000   -0.07104    0.04053
 67 Mn   -0.00000    0.07430    0.03399
 68 Mn    0.00000   -0.02272    0.09718
 69 O    -0.19398   -0.09047    0.60860
 70 O     0.19398   -0.09047    0.60860
 71 O    -0.00000    0.08319   -0.11396
 72 N     0.00000   -0.31713    0.37340
 73 N     0.00000   -0.31652   -0.24722
 74 O    -0.00000    2.83003   -4.93649

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.350208   23.360924    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.294972   24.467507    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.704681   23.143799    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:36:52  -2.49   +inf  -569.645332    2      1      
iter:   2  23:39:36  -0.88  -2.01  -767.535761    4      1      
iter:   3  23:42:20  -1.92  -1.08  -606.945745    3      1      
iter:   4  23:45:02  -1.77  -1.46  -571.295075    3      1      
iter:   5  23:47:45  -2.02  -1.96  -568.368574    3      1      
iter:   6  23:50:29  -2.58  -2.30  -567.910876    3      1      
iter:   7  23:53:13  -2.43  -2.66  -568.712944    3      1      
iter:   8  23:55:55  -2.96  -2.15  -567.893488    3      1      
iter:   9  23:58:38  -3.31  -2.62  -567.821563    3      1      
iter:  10  00:01:22  -3.65  -2.79  -567.810248    3      1      
iter:  11  00:04:05  -3.82  -3.01  -567.782052    3      1      
iter:  12  00:06:48  -4.04  -3.31  -567.798106    3      1      
iter:  13  00:09:31  -4.25  -3.04  -567.778205    3      1      
iter:  14  00:12:14  -4.32  -3.56  -567.782369    3      1      
iter:  15  00:14:58  -4.42  -3.43  -567.871608    3      1      
iter:  16  00:17:40  -4.40  -2.67  -567.778900    3      1      
iter:  17  00:20:23  -4.57  -3.39  -567.779962    3      1      
iter:  18  00:23:06  -4.59  -3.42  -567.780596    3      1      
iter:  19  00:25:49  -4.96  -3.33  -567.779099    3      1      
iter:  20  00:28:31  -5.06  -3.56  -567.777160    2      1      
iter:  21  00:31:14  -5.05  -3.66  -567.788466    3      1      
iter:  22  00:33:58  -4.91  -3.08  -567.778899    2      1      
iter:  23  00:36:41  -5.01  -3.58  -567.780172    2      1      
iter:  24  00:39:24  -5.03  -3.38  -567.778185    3      1      
iter:  25  00:42:08  -5.15  -3.54  -567.777181    3      1      
iter:  26  00:44:51  -5.37  -3.46  -567.776474    3      1      
iter:  27  00:47:35  -5.38  -3.77  -567.776881    2      1      
iter:  28  00:50:19  -5.57  -3.70  -567.776033    2      1      
iter:  29  00:53:02  -5.52  -3.60  -567.775941    2      1      
iter:  30  00:55:45  -5.66  -3.69  -567.775548    2      1      
iter:  31  00:58:28  -5.81  -3.77  -567.776246    2      1      
iter:  32  01:01:12  -6.03  -3.83  -567.775004    2      1      
iter:  33  01:03:55  -6.47  -3.96  -567.774951    2      1      
iter:  34  01:06:38  -6.23  -4.07  -567.776129    2      1      
iter:  35  01:09:22  -6.10  -3.72  -567.775340    2      1      
iter:  36  01:12:05  -6.21  -3.90  -567.775303    2      1      
iter:  37  01:14:48  -6.10  -3.86  -567.774639    2      1      
iter:  38  01:17:32  -6.05  -3.95  -567.776184    2      1      
iter:  39  01:20:15  -6.35  -3.76  -567.775161    2      1      
iter:  40  01:22:59  -6.39  -4.07  -567.774979    2      1      
iter:  41  01:25:42  -6.41  -3.92  -567.775204    2      1      
iter:  42  01:28:26  -6.62  -4.03  -567.775393    2      1      
iter:  43  01:31:09  -6.58  -3.85  -567.775208    2      1      
iter:  44  01:33:53  -6.16  -4.09  -567.774615    2      1      
iter:  45  01:36:35  -6.19  -3.76  -567.775026    2      1      
iter:  46  01:39:18  -6.50  -4.09  -567.775196    2      1      
iter:  47  01:42:01  -6.48  -3.95  -567.774870    2      1      
iter:  48  01:44:45  -6.68  -4.06  -567.774824    2      1      
iter:  49  01:47:29  -6.78  -4.10  -567.774666    2      1      
iter:  50  01:50:11  -6.67  -4.28  -567.775437    2      1      
iter:  51  01:52:55  -6.58  -3.97  -567.774601    2      1      
iter:  52  01:55:39  -6.67  -4.13  -567.774595    2      1      
iter:  53  01:58:22  -6.54  -4.18  -567.774868    2      1      
iter:  54  02:01:05  -6.59  -4.08  -567.774853    2      1      
iter:  55  02:03:48  -6.73  -4.05  -567.774793    2      1      
iter:  56  02:06:31  -6.88  -4.34  -567.774352    2      1      
iter:  57  02:09:15  -6.78  -4.12  -567.775063    2      1      
iter:  58  02:11:57  -7.04  -4.04  -567.774784    2      1      
iter:  59  02:14:40  -6.81  -4.35  -567.774817    2      1      
iter:  60  02:17:23  -6.72  -4.14  -567.774845    2      1      
iter:  61  02:20:06  -6.80  -4.15  -567.774712    2      1      
iter:  62  02:22:49  -6.99  -4.16  -567.775118    2      1      
iter:  63  02:25:32  -6.78  -4.05  -567.774417    2      1      
iter:  64  02:28:15  -7.13  -4.10  -567.774594    2      1      
iter:  65  02:30:58  -7.13  -4.51  -567.774524    2      1      
iter:  66  02:33:41  -7.05  -4.40  -567.774515    2      1      
iter:  67  02:36:24  -6.96  -4.24  -567.774663    2      1      
iter:  68  02:39:06  -7.19  -4.35  -567.774405    2      1      
iter:  69  02:41:50  -6.90  -4.27  -567.775146    2      1      
iter:  70  02:44:33  -7.25  -4.02  -567.774665    2      1      
iter:  71  02:47:16  -7.40  -4.42  -567.774710    2      1      
iter:  72  02:50:00  -7.37  -4.42  -567.774739    2      1      
iter:  73  02:52:43  -7.23  -4.37  -567.774610    2      1      
iter:  74  02:55:27  -7.48  -4.37  -567.774802    2      1      

Converged after 74 iterations.

Dipole moment: (-45.174580, -29.218361, -0.395581) |e|*Ang

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

Kinetic:       +334.281867
Potential:     -462.764303
External:        +0.000000
XC:            -466.109071
Entropy (-ST):   -2.985393
Local:          +28.309402
--------------------------
Free energy:   -569.267499
Extrapolated:  -567.774802

Fermi level: -6.43468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.47622    0.13386
  0   331     -6.42351    0.10491
  0   332     -6.41056    0.09778
  0   333     -6.39425    0.08895

  1   330     -6.51471    0.30668
  1   331     -6.48405    0.27599
  1   332     -6.46219    0.25259
  1   333     -6.43665    0.22440



Forces in eV/Ang:
  0 O    -0.00000    0.00338    1.73915
  1 Mn    0.00000   -0.05526   -2.42818
  2 Mn   -0.00000    0.00103    2.76162
  3 O    -0.92290   -0.00323   -1.01207
  4 O     0.92290   -0.00323   -1.01207
  5 O     0.00000   -0.02907    0.28939
  6 O     0.00000   -0.03743   -0.70086
  7 Mn   -0.00000    0.13472    0.13317
  8 Mn   -0.00000    0.09647   -0.54650
  9 O     0.04401   -0.07222   -0.04310
 10 O    -0.04401   -0.07222   -0.04310
 11 O    -0.00000    0.22470    0.26773
 12 O     0.00000   -0.02885    0.08610
 13 Mn    0.00000   -0.08741   -0.03651
 14 Mn   -0.00000    0.06010   -0.00179
 15 O    -0.04253   -0.01371    0.05835
 16 O     0.04253   -0.01371    0.05835
 17 O     0.00000   -0.02050   -0.10654
 18 O    -0.00000    0.05657    0.04547
 19 Mn    0.00000   -0.01902    0.22552
 20 Mn   -0.00000    0.25783    0.21557
 21 O    -0.06515    0.05736   -0.08085
 22 O     0.06515    0.05736   -0.08085
 23 O     0.00000   -0.10676   -0.16422
 24 O     0.00000   -0.01192    1.69390
 25 Mn   -0.00000    0.04235   -2.55428
 26 Mn   -0.00000    0.00169    2.76571
 27 O    -0.92059   -0.00023   -1.01584
 28 O     0.92059   -0.00023   -1.01584
 29 O    -0.00000    0.02348    0.44480
 30 O    -0.00000    0.04606   -0.69596
 31 Mn    0.00000   -0.00545    0.17539
 32 Mn    0.00000   -0.09639   -0.22018
 33 O     0.08394    0.03670   -0.09112
 34 O    -0.08394    0.03670   -0.09112
 35 O     0.00000   -0.23632    0.23655
 36 O     0.00000   -0.07074   -0.14310
 37 Mn   -0.00000    0.07995    0.05744
 38 Mn    0.00000   -0.00388    0.02783
 39 O     0.00254    0.01899   -0.03754
 40 O    -0.00254    0.01899   -0.03754
 41 O     0.00000   -0.04072    0.06853
 42 O    -0.00000    0.01522   -0.09914
 43 Mn    0.00000   -0.07519    0.08960
 44 Mn    0.00000   -2.16972    4.15479
 45 O     0.12755   -0.10243   -0.12451
 46 O    -0.12755   -0.10243   -0.12451
 47 O     0.00000   -0.03976   -0.04227
 48 O    -0.00000    0.00528    1.65790
 49 Mn   -0.00000    0.00469   -2.43835
 50 Mn    0.00000   -0.00159    2.72698
 51 O    -0.91660    0.00311   -1.01143
 52 O     0.91660    0.00311   -1.01143
 53 O    -0.00000    0.00813    0.42108
 54 O     0.00000   -0.00577   -0.61545
 55 Mn    0.00000   -0.13665    0.18788
 56 Mn   -0.00000    0.05722    0.07171
 57 O     0.02234    0.04236    0.01135
 58 O    -0.02234    0.04236    0.01135
 59 O    -0.00000    0.03154    0.18843
 60 O    -0.00000    0.02335   -0.00993
 61 Mn   -0.00000    0.05408    0.08465
 62 Mn    0.00000   -0.12999   -0.02572
 63 O    -0.00981    0.00462   -0.07653
 64 O     0.00981    0.00462   -0.07653
 65 O    -0.00000    0.01256    0.07338
 66 O     0.00000   -0.07102    0.04065
 67 Mn   -0.00000    0.07183    0.03307
 68 Mn    0.00000   -0.02316    0.09650
 69 O    -0.19627   -0.08911    0.61157
 70 O     0.19627   -0.08911    0.61157
 71 O    -0.00000    0.08350   -0.11010
 72 N     0.00000   -0.40270    0.48216
 73 N     0.00000   -0.29081   -0.40065
 74 O    -0.00000    2.94955   -4.83878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.343896   23.380880    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.268862   24.483459    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.693120   23.132085    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:14:24  -2.33   +inf  -573.226322    3      1      
iter:   2  03:17:07  -0.08  -1.79  -1005.621987    36     1      
iter:   3  03:19:51  -1.50  -0.95  -679.846961    34     1      
iter:   4  03:22:34  -1.49  -1.24  -587.000788    3      1      
iter:   5  03:25:16  -1.41  -1.63  -568.287930    4      1      
iter:   6  03:27:59  -1.79  -2.40  -568.000459    3      1      
iter:   7  03:30:43  -1.96  -2.60  -568.495471    3      1      
iter:   8  03:33:26  -2.45  -2.22  -568.013116    3      1      
iter:   9  03:36:08  -2.43  -2.55  -568.139552    3      1      
iter:  10  03:38:51  -2.84  -2.40  -567.878283    3      1      
iter:  11  03:41:35  -3.11  -2.80  -567.822579    3      1      
iter:  12  03:44:18  -3.42  -3.15  -567.845760    2      1      
iter:  13  03:46:59  -3.63  -3.00  -567.819778    2      1      
iter:  14  03:49:42  -3.81  -3.23  -567.840895    2      1      
iter:  15  03:52:25  -3.92  -2.93  -567.823423    2      1      
iter:  16  03:55:08  -4.10  -3.18  -567.849578    3      1      
iter:  17  03:57:50  -4.19  -2.94  -567.831075    3      1      
iter:  18  04:00:34  -4.41  -3.07  -567.815049    2      1      
iter:  19  04:03:17  -4.63  -3.42  -567.825965    2      1      
iter:  20  04:06:00  -4.58  -3.11  -567.824451    3      1      
iter:  21  04:08:43  -4.66  -3.18  -567.820426    3      1      
iter:  22  04:11:27  -4.94  -3.30  -567.819776    2      1      
iter:  23  04:14:10  -5.01  -3.25  -567.816947    2      1      
iter:  24  04:16:53  -5.19  -3.36  -567.820451    3      1      
iter:  25  04:19:37  -5.10  -3.24  -567.813317    3      1      
iter:  26  04:22:20  -4.63  -3.46  -567.827331    3      1      
iter:  27  04:25:03  -4.83  -3.16  -567.819075    3      1      
iter:  28  04:27:46  -5.43  -3.25  -567.815003    2      1      
iter:  29  04:30:29  -5.53  -3.43  -567.817213    2      1      
iter:  30  04:33:11  -5.64  -3.34  -567.815680    2      1      
iter:  31  04:35:55  -5.63  -3.37  -567.818007    3      1      
iter:  32  04:38:39  -5.25  -3.31  -567.814783    2      1      
iter:  33  04:41:23  -4.20  -3.38  -567.992077    3      1      
iter:  34  04:44:05  -4.21  -2.51  -567.814368    3      1      
iter:  35  04:46:48  -4.85  -3.41  -567.814094    2      1      
iter:  36  04:49:31  -5.20  -3.44  -567.815291    3      1      
iter:  37  04:52:14  -5.77  -3.41  -567.812450    2      1      
iter:  38  04:54:57  -6.08  -3.59  -567.811599    2      1      
iter:  39  04:57:40  -5.10  -3.67  -567.821073    3      1      
iter:  40  05:00:24  -5.11  -3.16  -567.812457    2      1      
iter:  41  05:03:07  -5.60  -3.66  -567.812840    2      1      
iter:  42  05:05:50  -5.31  -3.53  -567.813181    3      1      
iter:  43  05:08:33  -5.25  -3.33  -567.810956    3      1      
iter:  44  05:11:16  -5.92  -3.77  -567.812443    2      1      
iter:  45  05:13:59  -5.51  -3.61  -567.811470    2      1      
iter:  46  05:16:42  -5.54  -3.65  -567.811225    2      1      
iter:  47  05:19:24  -5.53  -3.69  -567.811973    2      1      
iter:  48  05:22:09  -5.61  -3.65  -567.810995    3      1      
iter:  49  05:24:52  -5.90  -3.61  -567.811586    3      1      
iter:  50  05:27:35  -6.53  -3.71  -567.810258    2      1      
iter:  51  05:30:18  -6.99  -4.03  -567.810299    2      1      
iter:  52  05:33:01  -6.12  -3.95  -567.810328    2      1      
iter:  53  05:35:45  -6.13  -3.81  -567.810503    2      1      
iter:  54  05:38:29  -6.15  -4.08  -567.810007    2      1      
iter:  55  05:41:11  -5.85  -4.07  -567.809916    2      1      
iter:  56  05:43:55  -5.83  -3.60  -567.810619    2      1      
iter:  57  05:46:38  -6.41  -3.99  -567.809761    2      1      
iter:  58  05:49:21  -6.83  -4.38  -567.810020    2      1      
iter:  59  05:52:04  -7.27  -4.18  -567.809829    2      1      
iter:  60  05:54:47  -7.36  -4.67  -567.809748    2      1      
iter:  61  05:57:30  -7.52  -4.50  -567.809718    2      1      

Converged after 61 iterations.

Dipole moment: (-45.174475, -29.239162, -0.396520) |e|*Ang

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

Kinetic:       +334.680790
Potential:     -463.094630
External:        +0.000000
XC:            -466.219270
Entropy (-ST):   -2.986016
Local:          +28.316401
--------------------------
Free energy:   -569.302726
Extrapolated:  -567.809718

Fermi level: -6.43409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.47539    0.13373
  0   331     -6.42230    0.10457
  0   332     -6.40977    0.09767
  0   333     -6.39330    0.08876

  1   330     -6.51417    0.30674
  1   331     -6.48323    0.27575
  1   332     -6.46189    0.25292
  1   333     -6.43693    0.22538



Forces in eV/Ang:
  0 O    -0.00000    0.00466    1.74307
  1 Mn    0.00000   -0.05452   -2.41636
  2 Mn   -0.00000    0.00246    2.76202
  3 O    -0.92250   -0.00284   -1.01039
  4 O     0.92250   -0.00284   -1.01039
  5 O     0.00000   -0.02852    0.29110
  6 O     0.00000   -0.03716   -0.69771
  7 Mn   -0.00000    0.13536    0.13356
  8 Mn   -0.00000    0.09764   -0.54499
  9 O     0.04431   -0.07204   -0.04178
 10 O    -0.04431   -0.07204   -0.04178
 11 O    -0.00000    0.22474    0.26877
 12 O     0.00000   -0.02764    0.08936
 13 Mn    0.00000   -0.08639   -0.03757
 14 Mn   -0.00000    0.06043    0.00092
 15 O    -0.04192   -0.01517    0.05851
 16 O     0.04192   -0.01517    0.05851
 17 O     0.00000   -0.02097   -0.10687
 18 O    -0.00000    0.05562    0.04344
 19 Mn    0.00000   -0.01840    0.23046
 20 Mn   -0.00000    0.26290    0.19798
 21 O    -0.06834    0.06305   -0.07555
 22 O     0.06834    0.06305   -0.07555
 23 O     0.00000   -0.10674   -0.16760
 24 O     0.00000   -0.01237    1.69756
 25 Mn   -0.00000    0.04333   -2.54508
 26 Mn   -0.00000    0.00098    2.76651
 27 O    -0.92021    0.00031   -1.01412
 28 O     0.92021    0.00031   -1.01412
 29 O    -0.00000    0.02329    0.44663
 30 O    -0.00000    0.04579   -0.69325
 31 Mn    0.00000   -0.00518    0.17622
 32 Mn    0.00000   -0.09719   -0.21860
 33 O     0.08438    0.03683   -0.08979
 34 O    -0.08438    0.03683   -0.08979
 35 O     0.00000   -0.23628    0.23742
 36 O     0.00000   -0.07038   -0.14188
 37 Mn   -0.00000    0.08547    0.06038
 38 Mn    0.00000   -0.00588    0.03029
 39 O     0.00261    0.01867   -0.03699
 40 O    -0.00261    0.01867   -0.03699
 41 O     0.00000   -0.03918    0.07023
 42 O    -0.00000    0.01596   -0.10047
 43 Mn    0.00000   -0.07755    0.09417
 44 Mn    0.00000   -2.22332    4.17733
 45 O     0.13861   -0.11912   -0.14341
 46 O    -0.13861   -0.11912   -0.14341
 47 O     0.00000   -0.03963   -0.04297
 48 O    -0.00000    0.00443    1.66187
 49 Mn   -0.00000    0.00310   -2.42793
 50 Mn    0.00000   -0.00231    2.72731
 51 O    -0.91618    0.00213   -1.00974
 52 O     0.91618    0.00213   -1.00974
 53 O    -0.00000    0.00786    0.42292
 54 O     0.00000   -0.00575   -0.61174
 55 Mn    0.00000   -0.13751    0.18841
 56 Mn   -0.00000    0.05656    0.07356
 57 O     0.02269    0.04200    0.01265
 58 O    -0.02269    0.04200    0.01265
 59 O    -0.00000    0.03148    0.18922
 60 O    -0.00000    0.02385   -0.00745
 61 Mn   -0.00000    0.04421    0.08434
 62 Mn    0.00000   -0.12759   -0.02456
 63 O    -0.00955    0.00624   -0.07634
 64 O     0.00955    0.00624   -0.07634
 65 O    -0.00000    0.01190    0.07608
 66 O     0.00000   -0.07034    0.04057
 67 Mn   -0.00000    0.06952    0.03562
 68 Mn    0.00000   -0.02286    0.09289
 69 O    -0.19934   -0.08792    0.61368
 70 O     0.19934   -0.08792    0.61368
 71 O    -0.00000    0.08366   -0.10931
 72 N     0.00000   -0.36641    0.07451
 73 N     0.00000   -0.22654    0.09712
 74 O    -0.00000    2.96809   -4.82915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.338874   23.400701    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.241239   24.502163    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    3.684221   23.121603    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:51:43  -2.37   +inf  -568.320987    3      1      
iter:   2  07:54:27  -1.69  -2.36  -596.034600    37     1      
iter:   3  07:57:11  -2.23  -1.57  -571.795681    37     1      
iter:   4  07:59:54  -2.49  -1.94  -569.085249    35     1      
iter:   5  08:02:38  -2.81  -2.15  -567.992431    3      1      
iter:   6  08:05:21  -3.17  -2.55  -567.873557    3      1      
iter:   7  08:08:04  -3.44  -3.00  -567.851953    3      1      
iter:   8  08:10:47  -3.75  -3.25  -567.849711    2      1      
iter:   9  08:13:31  -3.92  -3.46  -567.849408    2      1      
iter:  10  08:16:15  -3.95  -3.29  -567.848224    3      1      
iter:  11  08:18:58  -4.27  -3.36  -567.889312    2      1      
iter:  12  08:21:40  -4.04  -2.84  -567.850498    3      1      
iter:  13  08:24:24  -4.46  -3.37  -567.848593    2      1      
iter:  14  08:27:07  -4.67  -3.34  -567.845887    2      1      
iter:  15  08:29:50  -4.93  -3.57  -567.845848    2      1      
iter:  16  08:32:33  -5.11  -3.64  -567.844198    2      1      
iter:  17  08:35:16  -5.21  -3.86  -567.846475    3      1      
iter:  18  08:38:00  -5.32  -3.50  -567.845530    3      1      
iter:  19  08:40:43  -5.37  -3.78  -567.844469    2      1      
iter:  20  08:43:26  -5.52  -3.77  -567.844616    2      1      
iter:  21  08:46:09  -5.47  -3.59  -567.844767    2      1      
iter:  22  08:48:53  -5.69  -3.66  -567.845279    2      1      
iter:  23  08:51:36  -5.82  -3.80  -567.845305    3      1      
iter:  24  08:54:20  -5.91  -3.63  -567.844015    3      1      
iter:  25  08:57:03  -6.06  -3.79  -567.844423    2      1      
iter:  26  08:59:46  -6.15  -4.02  -567.845042    2      1      
iter:  27  09:02:30  -5.88  -3.77  -567.844567    2      1      
iter:  28  09:05:12  -5.79  -3.98  -567.843984    2      1      
iter:  29  09:07:56  -5.78  -3.69  -567.845569    3      1      
iter:  30  09:10:40  -5.74  -3.55  -567.845877    3      1      
iter:  31  09:13:23  -5.92  -3.56  -567.843859    2      1      
iter:  32  09:16:06  -6.45  -4.02  -567.843846    2      1      
iter:  33  09:18:49  -6.51  -3.93  -567.843759    2      1      
iter:  34  09:21:33  -6.06  -4.19  -567.844913    2      1      
iter:  35  09:24:17  -6.00  -3.91  -567.844395    2      1      
iter:  36  09:27:00  -5.86  -3.76  -567.845161    3      1      
iter:  37  09:29:43  -5.90  -3.46  -567.844339    2      1      
iter:  38  09:32:27  -6.21  -3.98  -567.844272    2      1      
iter:  39  09:35:10  -6.64  -3.98  -567.843956    2      1      
iter:  40  09:37:52  -6.52  -4.23  -567.843637    2      1      
iter:  41  09:40:36  -6.64  -4.16  -567.844137    2      1      
iter:  42  09:43:19  -6.16  -4.03  -567.845744    2      1      
iter:  43  09:46:02  -6.11  -3.58  -567.843681    2      1      
iter:  44  09:48:45  -6.09  -3.92  -567.844046    2      1      
iter:  45  09:51:28  -6.42  -3.90  -567.843844    2      1      
iter:  46  09:54:12  -6.67  -4.23  -567.844071    2      1      
iter:  47  09:56:55  -7.23  -4.32  -567.843787    2      1      
iter:  48  09:59:39  -6.63  -4.35  -567.843905    2      1      
iter:  49  10:02:22  -6.58  -3.85  -567.844296    2      1      
iter:  50  10:05:05  -6.34  -4.04  -567.844107    2      1      
iter:  51  10:07:48  -6.50  -4.02  -567.843843    2      1      
iter:  52  10:10:31  -6.56  -4.14  -567.843579    2      1      
iter:  53  10:13:15  -7.04  -4.20  -567.843851    2      1      
iter:  54  10:15:59  -6.78  -4.40  -567.844068    2      1      
iter:  55  10:18:43  -7.05  -4.11  -567.843633    2      1      
iter:  56  10:21:26  -6.96  -4.20  -567.843827    2      1      
iter:  57  10:24:10  -6.81  -4.27  -567.843929    2      1      
iter:  58  10:26:54  -6.66  -4.23  -567.844082    2      1      
iter:  59  10:29:38  -6.88  -4.17  -567.843622    2      1      
iter:  60  10:32:21  -6.66  -4.40  -567.843705    2      1      
iter:  61  10:35:04  -6.96  -4.08  -567.844034    2      1      
iter:  62  10:37:48  -7.33  -4.19  -567.843803    2      1      
iter:  63  10:40:31  -7.13  -4.52  -567.843778    2      1      
iter:  64  10:43:15  -7.08  -4.41  -567.843750    2      1      
iter:  65  10:45:57  -7.09  -4.28  -567.844015    2      1      
iter:  66  10:48:41  -6.78  -4.41  -567.843990    2      1      
iter:  67  10:51:25  -6.79  -4.24  -567.843648    2      1      
iter:  68  10:54:08  -7.08  -3.96  -567.843775    2      1      
