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

User:   hao@node490.cluster
Date:   Mon May 31 09:45:43 2021
Arch:   x86_64
Pid:    19336
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: 136.34 MiB
  Calculator: 1064.65 MiB
    Density: 76.14 MiB
      Arrays: 15.24 MiB
      Localized functions: 55.10 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.59 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.62 MiB
    Wavefunctions: 974.93 MiB
      Arrays psit_nG: 467.54 MiB
      Eigensolver: 498.14 MiB
      Projections: 1.68 MiB
      Projectors: 7.56 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O   N                
                 O               
          OMn  O   MnO           
            O    Mn              
        OMn   O    O             
          O     Mn               
       Mn   OnO  OO    O         
        O Mn      Mn             
            O   OMn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    1.988848   24.531352    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.461396   25.532719    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.344072   22.739352    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:49:41  +0.81   +inf  -631.123164    3      1      
iter:   2  09:52:32  +0.02  -1.08  -668.487891    3      1      
iter:   3  09:55:23  +0.23  -1.06  -1023.625991    32     1      
iter:   4  09:58:13  +0.47  -0.88  -1043.068800    4      1      
iter:   5  10:01:02  -0.49  -0.87  -779.223189    37     1      
iter:   6  10:03:49  -0.44  -1.15  -662.645821    34     1      
iter:   7  10:06:35  +0.05  -1.18  -717.123503    38     1      
iter:   8  10:09:23  -0.19  -1.12  -668.707780    35     1      
iter:   9  10:12:09  -1.12  -1.17  -597.249237    37     1      
iter:  10  10:14:56  -0.49  -1.32  -690.670273    34     1      
iter:  11  10:17:42  -0.36  -1.12  -677.922208    38     1      
iter:  12  10:20:29  -0.54  -1.21  -617.021429    39     1      
iter:  13  10:23:16  -0.68  -1.34  -602.262399    39     1      
iter:  14  10:26:02  -0.83  -1.33  -653.183143    35     1      
iter:  15  10:28:49  -1.31  -1.21  -580.172626    4      1      
iter:  16  10:31:36  -1.75  -1.48  -571.380799    4      1      
iter:  17  10:34:22  -2.12  -1.57  -572.285203    3      1      
iter:  18  10:37:09  -2.22  -1.57  -574.133589    37     1      
iter:  19  10:39:57  -1.90  -1.53  -573.025544    3      1      
iter:  20  10:42:43  -1.73  -1.60  -572.408448    37     1      
iter:  21  10:45:31  -1.53  -1.66  -585.821198    37     1      
iter:  22  10:48:18  -2.09  -1.48  -571.172601    35     1      
iter:  23  10:51:04  -2.21  -1.72  -571.745295    4      1      
iter:  24  10:53:52  -1.97  -1.74  -575.004851    3      1      
iter:  25  10:56:39  -1.85  -1.74  -574.139232    38     1      
iter:  26  10:59:26  -1.94  -1.82  -580.316137    37     1      
iter:  27  11:02:11  -1.93  -1.67  -571.239176    32     1      
iter:  28  11:04:59  -1.95  -2.08  -575.964656    37     1      
iter:  29  11:07:46  -2.37  -1.81  -570.892780    4      1      
iter:  30  11:10:33  -2.48  -2.15  -572.548497    3      1      
iter:  31  11:13:21  -2.74  -1.95  -570.876214    4      1      
iter:  32  11:16:08  -2.91  -2.15  -571.247762    3      1      
iter:  33  11:18:55  -3.26  -2.08  -570.533128    3      1      
iter:  34  11:21:41  -2.78  -2.25  -571.337174    4      1      
iter:  35  11:24:27  -2.74  -2.11  -570.718187    4      1      
iter:  36  11:27:14  -2.98  -2.22  -571.767279    3      1      
iter:  37  11:29:59  -2.88  -2.01  -570.950654    3      1      
iter:  38  11:32:46  -2.85  -2.21  -571.552685    3      1      
iter:  39  11:35:35  -3.16  -2.08  -570.455905    3      1      
iter:  40  11:38:22  -3.41  -2.35  -570.711904    3      1      
iter:  41  11:41:09  -3.27  -2.29  -570.505727    3      1      
iter:  42  11:43:57  -3.33  -2.35  -570.711905    3      1      
iter:  43  11:46:44  -3.35  -2.29  -570.607144    3      1      
iter:  44  11:49:31  -2.88  -2.36  -571.620565    4      1      
iter:  45  11:52:17  -2.94  -2.11  -570.595473    3      1      
iter:  46  11:55:04  -3.31  -2.37  -570.823384    3      1      
iter:  47  11:57:50  -3.30  -2.27  -570.582099    4      1      
iter:  48  12:00:36  -3.54  -2.41  -570.502450    3      1      
iter:  49  12:03:23  -3.99  -2.42  -570.422325    3      1      
iter:  50  12:06:10  -3.60  -2.57  -570.616993    4      1      
iter:  51  12:08:56  -3.52  -2.40  -570.495838    3      1      
iter:  52  12:11:44  -3.81  -2.46  -570.654287    3      1      
iter:  53  12:14:30  -3.46  -2.37  -570.609190    3      1      
iter:  54  12:17:21  -3.41  -2.45  -570.479770    3      1      
iter:  55  12:20:09  -4.01  -2.54  -570.421757    3      1      
iter:  56  12:22:57  -4.17  -2.63  -570.438197    3      1      
iter:  57  12:25:46  -3.86  -2.63  -570.454470    3      1      
iter:  58  12:28:31  -4.11  -2.58  -570.452164    3      1      
iter:  59  12:31:18  -4.01  -2.62  -570.533773    3      1      
iter:  60  12:34:06  -3.56  -2.55  -570.507188    3      1      
iter:  61  12:36:51  -3.79  -2.57  -570.475983    2      1      
iter:  62  12:39:37  -4.08  -2.62  -570.429798    3      1      
iter:  63  12:42:25  -3.96  -2.72  -570.454030    3      1      
iter:  64  12:45:12  -4.35  -2.67  -570.402738    3      1      
iter:  65  12:47:59  -5.12  -2.83  -570.402824    2      1      
iter:  66  12:50:45  -4.39  -2.87  -570.434799    3      1      
iter:  67  12:53:34  -4.01  -2.78  -570.500086    3      1      
iter:  68  12:56:21  -4.00  -2.59  -570.440639    3      1      
iter:  69  12:59:08  -4.06  -2.73  -570.460791    3      1      
iter:  70  13:01:56  -3.92  -2.75  -570.479298    2      1      
iter:  71  13:04:41  -4.47  -2.66  -570.404344    3      1      
iter:  72  13:07:28  -4.96  -2.96  -570.408369    3      1      
iter:  73  13:10:15  -4.44  -2.99  -570.441759    3      1      
iter:  74  13:13:02  -4.26  -2.84  -570.431622    3      1      
iter:  75  13:15:53  -4.47  -2.85  -570.414460    3      1      
iter:  76  13:18:43  -3.98  -3.05  -570.580658    3      1      
iter:  77  13:21:30  -4.15  -2.54  -570.415634    3      1      
iter:  78  13:24:17  -4.79  -2.99  -570.409564    3      1      
iter:  79  13:27:03  -5.07  -3.11  -570.407201    3      1      
iter:  80  13:29:52  -5.00  -3.10  -570.408177    3      1      
iter:  81  13:32:39  -5.50  -3.16  -570.405673    3      1      
iter:  82  13:35:29  -4.56  -3.23  -570.468294    3      1      
iter:  83  13:38:16  -4.53  -2.79  -570.413362    3      1      
iter:  84  13:41:05  -4.85  -3.08  -570.407466    3      1      
iter:  85  13:43:52  -5.18  -3.20  -570.407558    3      1      
iter:  86  13:46:38  -5.02  -3.31  -570.408680    3      1      
iter:  87  13:49:25  -5.61  -3.11  -570.404007    3      1      
iter:  88  13:52:11  -5.69  -3.38  -570.405600    2      1      
iter:  89  13:54:58  -5.23  -3.29  -570.411626    3      1      
iter:  90  13:57:45  -5.16  -3.21  -570.407328    2      1      
iter:  91  14:00:31  -5.31  -3.29  -570.404730    3      1      
iter:  92  14:03:20  -4.68  -3.40  -570.441442    2      1      
iter:  93  14:06:06  -4.80  -2.90  -570.405626    3      1      
iter:  94  14:08:54  -5.52  -3.37  -570.405439    2      1      
iter:  95  14:11:42  -5.87  -3.47  -570.405211    2      1      
iter:  96  14:14:27  -5.68  -3.44  -570.405539    2      1      
iter:  97  14:17:16  -5.80  -3.49  -570.406437    2      1      
iter:  98  14:20:02  -5.43  -3.48  -570.407945    2      1      
iter:  99  14:22:49  -5.09  -3.29  -570.415953    2      1      
iter: 100  14:25:36  -5.27  -3.13  -570.407133    3      1      
iter: 101  14:28:25  -5.54  -3.40  -570.407292    3      1      
iter: 102  14:31:12  -5.78  -3.53  -570.405859    2      1      
iter: 103  14:33:59  -6.33  -3.64  -570.405564    2      1      
iter: 104  14:36:45  -6.69  -3.68  -570.406347    2      1      
iter: 105  14:39:31  -5.35  -3.66  -570.413910    2      1      
iter: 106  14:42:19  -5.38  -3.10  -570.406582    2      1      
iter: 107  14:45:06  -5.60  -3.55  -570.404948    3      1      
iter: 108  14:47:55  -5.83  -3.70  -570.405705    2      1      
iter: 109  14:50:41  -6.12  -3.69  -570.405471    2      1      
iter: 110  14:53:29  -7.02  -3.79  -570.405168    2      1      
iter: 111  14:56:15  -5.95  -3.84  -570.409073    2      1      
iter: 112  14:59:03  -6.03  -3.45  -570.405513    2      1      
iter: 113  15:01:48  -6.23  -3.83  -570.405681    2      1      
iter: 114  15:04:35  -6.40  -3.84  -570.405467    2      1      
iter: 115  15:07:21  -6.07  -3.83  -570.405282    2      1      
iter: 116  15:10:08  -6.50  -3.80  -570.405569    2      1      
iter: 117  15:12:57  -6.46  -3.97  -570.405259    2      1      
iter: 118  15:15:45  -6.45  -3.75  -570.405666    2      1      
iter: 119  15:18:30  -6.64  -3.93  -570.405686    2      1      
iter: 120  15:21:18  -6.89  -3.91  -570.405431    2      1      
iter: 121  15:24:05  -6.65  -4.05  -570.405908    2      1      
iter: 122  15:26:52  -6.53  -4.04  -570.405199    2      1      
iter: 123  15:29:38  -6.66  -4.01  -570.406230    2      1      
iter: 124  15:32:25  -6.40  -3.82  -570.405268    2      1      
iter: 125  15:35:12  -6.60  -3.88  -570.405218    2      1      
iter: 126  15:38:00  -7.04  -3.95  -570.405367    2      1      
iter: 127  15:40:46  -7.33  -4.14  -570.405313    2      1      
iter: 128  15:43:32  -7.29  -4.16  -570.405392    2      1      
iter: 129  15:46:18  -7.27  -4.17  -570.405146    2      1      
iter: 130  15:49:04  -6.97  -4.15  -570.405562    2      1      
iter: 131  15:51:50  -6.17  -4.09  -570.408575    2      1      
iter: 132  15:54:36  -6.25  -3.50  -570.405442    2      1      
iter: 133  15:57:22  -6.79  -4.19  -570.405382    2      1      
iter: 134  16:00:02  -7.39  -4.26  -570.405376    2      1      
iter: 135  16:02:39  -7.75  -4.30  -570.405474    2      1      

Converged after 135 iterations.

Dipole moment: (-45.165884, -28.876029, -0.091499) |e|*Ang

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

Kinetic:       +346.731965
Potential:     -474.379635
External:        +0.000000
XC:            -469.667503
Entropy (-ST):   -2.909647
Local:          +28.364522
--------------------------
Free energy:   -571.860297
Extrapolated:  -570.405474

Fermi level: -6.12474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16262    0.13191
  0   331     -6.12029    0.10864
  0   332     -6.10641    0.10096
  0   333     -6.08233    0.08790

  1   330     -6.20266    0.30467
  1   331     -6.17051    0.27220
  1   332     -6.15127    0.25152
  1   333     -6.12639    0.22405



Forces in eV/Ang:
  0 O    -0.00000    0.00601    1.72872
  1 Mn    0.00000   -0.05651   -2.41774
  2 Mn   -0.00000    0.00321    2.76525
  3 O    -0.92239   -0.00154   -1.01577
  4 O     0.92239   -0.00154   -1.01577
  5 O     0.00000   -0.02722    0.29062
  6 O     0.00000   -0.03735   -0.69784
  7 Mn   -0.00000    0.13672    0.13432
  8 Mn   -0.00000    0.09509   -0.53789
  9 O     0.04339   -0.07226   -0.04330
 10 O    -0.04339   -0.07226   -0.04330
 11 O    -0.00000    0.22397    0.26874
 12 O     0.00000   -0.04480    0.06887
 13 Mn    0.00000   -0.01539   -0.04326
 14 Mn   -0.00000    0.05962   -0.01747
 15 O    -0.04167   -0.01584    0.06004
 16 O     0.04167   -0.01584    0.06004
 17 O     0.00000   -0.02381    0.03965
 18 O    -0.00000    0.07947    0.07507
 19 Mn    0.00000   -0.05020    0.17227
 20 Mn    0.00000   -0.00991   -0.48806
 21 O    -0.13593    0.14293    0.08037
 22 O     0.13593    0.14293    0.08037
 23 O     0.00000   -0.05652   -0.09386
 24 O     0.00000   -0.01520    1.67993
 25 Mn   -0.00000    0.04677   -2.53972
 26 Mn    0.00000   -0.00132    2.76888
 27 O    -0.91998   -0.00060   -1.01932
 28 O     0.91998   -0.00060   -1.01932
 29 O    -0.00000    0.02268    0.44525
 30 O    -0.00000    0.04561   -0.69261
 31 Mn    0.00000   -0.00530    0.17343
 32 Mn    0.00000   -0.10515   -0.22398
 33 O     0.08427    0.03733   -0.09075
 34 O    -0.08427    0.03733   -0.09075
 35 O     0.00000   -0.23803    0.23914
 36 O     0.00000   -0.04886   -0.12016
 37 Mn   -0.00000    0.07638   -0.01635
 38 Mn    0.00000    0.01030    0.03653
 39 O     0.00287    0.01966   -0.03925
 40 O    -0.00287    0.01966   -0.03925
 41 O     0.00000   -0.04751    0.02614
 42 O     0.00000   -0.02530   -0.08102
 43 Mn    0.00000   -0.06134    0.01789
 44 Mn    0.00000   -0.01049    0.27460
 45 O    -0.03026   -0.15460    0.17736
 46 O     0.03026   -0.15460    0.17736
 47 O     0.00000   -0.06241    0.06241
 48 O    -0.00000    0.00704    1.64774
 49 Mn    0.00000    0.00011   -2.42061
 50 Mn    0.00000   -0.00114    2.72996
 51 O    -0.91623    0.00184   -1.01478
 52 O     0.91623    0.00184   -1.01478
 53 O    -0.00000    0.00892    0.42577
 54 O     0.00000   -0.00561   -0.61100
 55 Mn    0.00000   -0.13811    0.18802
 56 Mn   -0.00000    0.05881    0.07234
 57 O     0.02196    0.04122    0.01424
 58 O    -0.02196    0.04122    0.01424
 59 O    -0.00000    0.03230    0.18812
 60 O    -0.00000    0.02583   -0.00561
 61 Mn    0.00000   -0.01041    0.02183
 62 Mn    0.00000   -0.13584   -0.02213
 63 O    -0.01106    0.00505   -0.07652
 64 O     0.01106    0.00505   -0.07652
 65 O     0.00000    0.00695    0.15425
 66 O     0.00000   -0.05535    0.03879
 67 Mn   -0.00000    0.14668    0.02228
 68 Mn    0.00000   -0.04355   -0.01154
 69 O    -0.00341    0.11930    0.02921
 70 O     0.00341    0.11930    0.02921
 71 O    -0.00000    0.04289   -0.03691
 72 N    -0.00000    0.03546    0.33682
 73 N     0.00000   -0.14853   -0.32400
 74 O     0.00000   -0.00201    0.00844

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    1.990870   24.536105    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.460226   25.528150    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.344362   22.739451    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:09:08  -3.27   +inf  -570.755061    35     1      
iter:   2  16:12:01  -1.90  -2.42  -606.571451    36     1      
iter:   3  16:14:53  -2.33  -1.45  -571.559448    3      1      
iter:   4  16:17:44  -2.77  -2.19  -570.796936    3      1      
iter:   5  16:20:37  -3.08  -2.42  -570.417829    3      1      
iter:   6  16:23:28  -3.39  -3.22  -570.447556    2      1      
iter:   7  16:26:19  -3.97  -2.85  -570.412661    3      1      
iter:   8  16:29:10  -4.11  -3.47  -570.432876    3      1      
iter:   9  16:31:58  -4.33  -2.99  -570.413038    3      1      
iter:  10  16:34:44  -4.32  -3.36  -570.434820    3      1      
iter:  11  16:37:30  -4.63  -2.91  -570.411594    2      1      
iter:  12  16:40:17  -4.60  -3.37  -570.412871    3      1      
iter:  13  16:43:01  -4.83  -3.20  -570.415886    3      1      
iter:  14  16:45:48  -5.02  -3.17  -570.408164    3      1      
iter:  15  16:48:35  -5.26  -3.57  -570.413348    3      1      
iter:  16  16:51:20  -4.70  -3.26  -570.438146    3      1      
iter:  17  16:54:06  -4.82  -2.93  -570.408676    2      1      
iter:  18  16:56:53  -4.80  -3.42  -570.408429    3      1      
iter:  19  16:59:40  -4.52  -3.38  -570.421310    3      1      
iter:  20  17:02:26  -4.76  -3.02  -570.409229    3      1      
iter:  21  17:05:13  -5.04  -3.39  -570.407185    3      1      
iter:  22  17:08:01  -4.83  -3.50  -570.425940    3      1      
iter:  23  17:10:46  -5.09  -3.04  -570.406924    2      1      
iter:  24  17:13:32  -5.66  -3.49  -570.406205    2      1      
iter:  25  17:16:20  -5.44  -3.55  -570.408075    3      1      
iter:  26  17:19:06  -4.94  -3.35  -570.407653    3      1      
iter:  27  17:21:52  -5.01  -3.31  -570.404059    3      1      
iter:  28  17:24:40  -4.95  -3.67  -570.403160    3      1      
iter:  29  17:27:26  -4.84  -3.52  -570.413685    3      1      
iter:  30  17:30:11  -4.99  -3.18  -570.403452    3      1      
iter:  31  17:32:57  -5.75  -3.76  -570.402459    2      1      
iter:  32  17:35:46  -6.11  -4.11  -570.403226    2      1      
iter:  33  17:38:32  -6.55  -3.80  -570.402517    2      1      
iter:  34  17:41:18  -6.52  -4.13  -570.402616    2      1      
iter:  35  17:44:03  -6.27  -3.96  -570.402601    2      1      
iter:  36  17:46:48  -5.76  -4.09  -570.402565    2      1      
iter:  37  17:49:33  -5.88  -3.59  -570.402477    2      1      
iter:  38  17:52:19  -6.13  -4.04  -570.401794    3      1      
iter:  39  17:55:03  -6.21  -4.05  -570.402639    3      1      
iter:  40  17:57:55  -6.61  -3.98  -570.402351    2      1      
iter:  41  18:00:45  -7.00  -4.23  -570.402158    2      1      
iter:  42  18:03:37  -7.04  -4.44  -570.402204    2      1      
iter:  43  18:06:29  -6.91  -4.20  -570.402037    2      1      
iter:  44  18:09:20  -7.05  -4.34  -570.402347    2      1      
iter:  45  18:12:12  -6.64  -4.29  -570.401895    2      1      
iter:  46  18:15:04  -6.76  -4.01  -570.401951    2      1      
iter:  47  18:17:53  -7.14  -4.32  -570.402086    2      1      
iter:  48  18:20:43  -7.55  -4.46  -570.402037    2      1      

Converged after 48 iterations.

Dipole moment: (-45.166292, -28.871747, -0.101313) |e|*Ang

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

Kinetic:       +347.991082
Potential:     -475.215462
External:        +0.000000
XC:            -470.040301
Entropy (-ST):   -2.909795
Local:          +28.317541
--------------------------
Free energy:   -571.856934
Extrapolated:  -570.402037

Fermi level: -6.13353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17126    0.13183
  0   331     -6.12887    0.10852
  0   332     -6.11524    0.10098
  0   333     -6.09095    0.08781

  1   330     -6.21146    0.30469
  1   331     -6.17918    0.27209
  1   332     -6.16026    0.25176
  1   333     -6.13547    0.22439



Forces in eV/Ang:
  0 O    -0.00000    0.00462    1.73212
  1 Mn    0.00000   -0.05762   -2.41618
  2 Mn   -0.00000    0.00175    2.76842
  3 O    -0.92156   -0.00238   -1.01378
  4 O     0.92156   -0.00238   -1.01378
  5 O     0.00000   -0.02788    0.29045
  6 O     0.00000   -0.03744   -0.69799
  7 Mn   -0.00000    0.13697    0.13452
  8 Mn   -0.00000    0.09543   -0.53735
  9 O     0.04417   -0.07192   -0.04282
 10 O    -0.04417   -0.07192   -0.04282
 11 O    -0.00000    0.22398    0.26987
 12 O     0.00000   -0.04443    0.06989
 13 Mn    0.00000   -0.01360   -0.04387
 14 Mn   -0.00000    0.06039   -0.01548
 15 O    -0.04166   -0.01600    0.06039
 16 O     0.04166   -0.01600    0.06039
 17 O     0.00000   -0.02381    0.04107
 18 O    -0.00000    0.07931    0.07518
 19 Mn    0.00000   -0.05026    0.17217
 20 Mn    0.00000   -0.01086   -0.49614
 21 O    -0.13502    0.14263    0.07793
 22 O     0.13502    0.14263    0.07793
 23 O     0.00000   -0.05745   -0.10514
 24 O     0.00000   -0.01392    1.68342
 25 Mn   -0.00000    0.04663   -2.53567
 26 Mn    0.00000   -0.00016    2.77191
 27 O    -0.91902   -0.00080   -1.01723
 28 O     0.91902   -0.00080   -1.01723
 29 O    -0.00000    0.02320    0.44494
 30 O    -0.00000    0.04561   -0.69259
 31 Mn    0.00000   -0.00558    0.17362
 32 Mn    0.00000   -0.10585   -0.22351
 33 O     0.08506    0.03710   -0.09017
 34 O    -0.08506    0.03710   -0.09017
 35 O     0.00000   -0.23816    0.24028
 36 O     0.00000   -0.04886   -0.11883
 37 Mn   -0.00000    0.07715   -0.01498
 38 Mn    0.00000    0.00906    0.03827
 39 O     0.00284    0.01941   -0.03896
 40 O    -0.00284    0.01941   -0.03896
 41 O     0.00000   -0.04698    0.02745
 42 O     0.00000   -0.02526   -0.08056
 43 Mn    0.00000   -0.06249    0.01610
 44 Mn    0.00000   -0.00818    0.28472
 45 O    -0.02988   -0.15302    0.17485
 46 O     0.02988   -0.15302    0.17485
 47 O     0.00000   -0.06173    0.05558
 48 O    -0.00000    0.00716    1.65094
 49 Mn   -0.00000    0.00134   -2.41877
 50 Mn    0.00000   -0.00084    2.73331
 51 O    -0.91537    0.00289   -1.01280
 52 O     0.91537    0.00289   -1.01280
 53 O    -0.00000    0.00902    0.42515
 54 O     0.00000   -0.00553   -0.61229
 55 Mn    0.00000   -0.13808    0.18811
 56 Mn   -0.00000    0.05920    0.07247
 57 O     0.02271    0.04113    0.01465
 58 O    -0.02271    0.04113    0.01465
 59 O    -0.00000    0.03239    0.18908
 60 O    -0.00000    0.02599   -0.00403
 61 Mn    0.00000   -0.01400    0.02280
 62 Mn    0.00000   -0.13480   -0.02144
 63 O    -0.01122    0.00524   -0.07611
 64 O     0.01122    0.00524   -0.07611
 65 O     0.00000    0.00645    0.15437
 66 O     0.00000   -0.05496    0.03882
 67 Mn   -0.00000    0.14703    0.02212
 68 Mn    0.00000   -0.04271   -0.01710
 69 O    -0.00300    0.11836    0.02806
 70 O     0.00300    0.11836    0.02806
 71 O    -0.00000    0.04279   -0.04524
 72 N     0.00000   -0.53283   -0.88838
 73 N    -0.00000    0.46043    0.94021
 74 O    -0.00000    0.00433   -0.01670

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    1.989495   24.532789    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.462607   25.531736    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.344583   22.739381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:49:50  -3.29   +inf  -571.531130    4      1      
iter:   2  19:52:40  -1.27  -2.14  -685.690191    4      1      
iter:   3  19:55:27  -2.01  -1.25  -583.837009    3      1      
iter:   4  19:58:14  -2.06  -1.67  -570.584932    3      1      
iter:   5  20:01:00  -2.44  -2.67  -570.478136    3      1      
iter:   6  20:03:46  -2.91  -2.75  -570.445450    3      1      
iter:   7  20:06:33  -3.03  -2.87  -570.487877    3      1      
iter:   8  20:09:17  -3.50  -2.76  -570.421151    3      1      
iter:   9  20:12:03  -3.87  -3.24  -570.476171    3      1      
iter:  10  20:14:50  -3.99  -2.76  -570.416355    3      1      
iter:  11  20:17:36  -4.19  -3.23  -570.430966    3      1      
iter:  12  20:20:24  -4.07  -2.96  -570.428223    3      1      
iter:  13  20:23:10  -4.14  -3.03  -570.421069    3      1      
iter:  14  20:25:58  -4.59  -3.23  -570.413032    3      1      
iter:  15  20:28:45  -4.20  -3.23  -570.451144    3      1      
iter:  16  20:31:32  -4.52  -2.92  -570.412269    3      1      
iter:  17  20:34:19  -5.19  -3.24  -570.409170    2      1      
iter:  18  20:37:06  -5.24  -3.47  -570.408171    2      1      
iter:  19  20:39:53  -5.45  -3.41  -570.411099    3      1      
iter:  20  20:42:39  -5.30  -3.35  -570.409416    3      1      
iter:  21  20:45:25  -4.86  -3.57  -570.417481    3      1      
iter:  22  20:48:13  -4.86  -3.20  -570.410731    3      1      
iter:  23  20:51:00  -5.28  -3.41  -570.409119    3      1      
iter:  24  20:53:46  -5.48  -3.46  -570.409360    3      1      
iter:  25  20:56:32  -5.38  -3.31  -570.407270    3      1      
iter:  26  20:59:18  -5.45  -3.63  -570.408364    3      1      
iter:  27  21:02:04  -5.25  -3.74  -570.409050    2      1      
iter:  28  21:04:51  -5.64  -3.52  -570.407437    2      1      
iter:  29  21:07:37  -6.08  -3.54  -570.406897    2      1      
iter:  30  21:10:23  -6.69  -3.77  -570.406915    2      1      
iter:  31  21:13:09  -6.50  -3.80  -570.406981    2      1      
iter:  32  21:15:54  -6.11  -3.62  -570.406160    2      1      
iter:  33  21:18:40  -6.10  -3.77  -570.407513    3      1      
iter:  34  21:21:25  -5.27  -3.65  -570.420087    3      1      
iter:  35  21:24:13  -5.26  -3.18  -570.407335    3      1      
iter:  36  21:26:59  -5.76  -3.68  -570.406777    2      1      
iter:  37  21:29:45  -6.32  -3.64  -570.406651    2      1      
iter:  38  21:32:30  -6.24  -3.72  -570.407083    2      1      
iter:  39  21:35:15  -5.88  -3.65  -570.406167    3      1      
iter:  40  21:38:01  -5.52  -3.75  -570.407662    3      1      
iter:  41  21:40:48  -5.56  -3.77  -570.405779    2      1      
iter:  42  21:43:32  -5.76  -3.75  -570.406815    2      1      
iter:  43  21:46:18  -5.94  -3.74  -570.405885    3      1      
iter:  44  21:49:04  -6.08  -3.88  -570.406638    2      1      
iter:  45  21:51:51  -6.22  -3.83  -570.405929    2      1      
iter:  46  21:54:36  -6.95  -4.05  -570.405781    2      1      
iter:  47  21:57:22  -6.56  -4.08  -570.406366    2      1      
iter:  48  22:00:08  -6.52  -4.16  -570.405993    2      1      
iter:  49  22:02:54  -6.38  -4.07  -570.406012    2      1      
iter:  50  22:05:41  -6.67  -4.22  -570.405730    2      1      
iter:  51  22:08:27  -6.09  -4.01  -570.406878    2      1      
iter:  52  22:11:13  -6.25  -3.76  -570.406011    2      1      
iter:  53  22:14:00  -6.96  -4.42  -570.405770    2      1      
iter:  54  22:16:41  -7.38  -4.41  -570.405822    2      1      
iter:  55  22:19:16  -7.43  -4.48  -570.405812    2      1      

Converged after 55 iterations.

Dipole moment: (-45.166080, -28.881408, -0.082197) |e|*Ang

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

Kinetic:       +346.726897
Potential:     -474.215384
External:        +0.000000
XC:            -469.773045
Entropy (-ST):   -2.909845
Local:          +28.310642
--------------------------
Free energy:   -571.860735
Extrapolated:  -570.405812

Fermi level: -6.11606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.15370    0.13178
  0   331     -6.11126    0.10845
  0   332     -6.09787    0.10104
  0   333     -6.07337    0.08775

  1   330     -6.19401    0.30470
  1   331     -6.16187    0.27225
  1   332     -6.14296    0.25194
  1   333     -6.11787    0.22424



Forces in eV/Ang:
  0 O    -0.00000    0.00470    1.73080
  1 Mn    0.00000   -0.05738   -2.41536
  2 Mn   -0.00000    0.00193    2.76584
  3 O    -0.92444   -0.00239   -1.01362
  4 O     0.92444   -0.00239   -1.01362
  5 O     0.00000   -0.02784    0.28978
  6 O     0.00000   -0.03746   -0.70056
  7 Mn   -0.00000    0.13723    0.13440
  8 Mn   -0.00000    0.09554   -0.53707
  9 O     0.04467   -0.07187   -0.04296
 10 O    -0.04467   -0.07187   -0.04296
 11 O    -0.00000    0.22414    0.26841
 12 O     0.00000   -0.04470    0.06957
 13 Mn    0.00000   -0.01401   -0.04350
 14 Mn   -0.00000    0.06025   -0.01526
 15 O    -0.04138   -0.01576    0.06071
 16 O     0.04138   -0.01576    0.06071
 17 O     0.00000   -0.02343    0.04082
 18 O    -0.00000    0.07951    0.07589
 19 Mn    0.00000   -0.05036    0.18275
 20 Mn    0.00000   -0.01291   -0.48885
 21 O    -0.13545    0.14326    0.08384
 22 O     0.13545    0.14326    0.08384
 23 O     0.00000   -0.05710   -0.08331
 24 O     0.00000   -0.01406    1.68222
 25 Mn   -0.00000    0.04669   -2.53514
 26 Mn    0.00000    0.00000    2.76942
 27 O    -0.92204   -0.00057   -1.01715
 28 O     0.92204   -0.00057   -1.01715
 29 O    -0.00000    0.02302    0.44430
 30 O    -0.00000    0.04567   -0.69542
 31 Mn    0.00000   -0.00572    0.17354
 32 Mn    0.00000   -0.10607   -0.22328
 33 O     0.08554    0.03702   -0.09050
 34 O    -0.08554    0.03702   -0.09050
 35 O     0.00000   -0.23844    0.23869
 36 O     0.00000   -0.04923   -0.11924
 37 Mn   -0.00000    0.07637   -0.01536
 38 Mn    0.00000    0.00933    0.03829
 39 O     0.00259    0.01916   -0.03857
 40 O    -0.00259    0.01916   -0.03857
 41 O     0.00000   -0.04829    0.02751
 42 O     0.00000   -0.02565   -0.07947
 43 Mn    0.00000   -0.06261    0.02442
 44 Mn    0.00000   -0.01005    0.28120
 45 O    -0.03015   -0.15607    0.18085
 46 O     0.03015   -0.15607    0.18085
 47 O     0.00000   -0.06303    0.06925
 48 O    -0.00000    0.00717    1.64980
 49 Mn   -0.00000    0.00108   -2.41789
 50 Mn    0.00000   -0.00120    2.73080
 51 O    -0.91839    0.00267   -1.01274
 52 O     0.91839    0.00267   -1.01274
 53 O    -0.00000    0.00902    0.42451
 54 O     0.00000   -0.00558   -0.61493
 55 Mn    0.00000   -0.13821    0.18785
 56 Mn   -0.00000    0.05953    0.07257
 57 O     0.02320    0.04110    0.01432
 58 O    -0.02320    0.04110    0.01432
 59 O    -0.00000    0.03254    0.18722
 60 O    -0.00000    0.02596   -0.00494
 61 Mn    0.00000   -0.01161    0.02256
 62 Mn    0.00000   -0.13475   -0.02117
 63 O    -0.01099    0.00500   -0.07598
 64 O     0.01099    0.00500   -0.07598
 65 O     0.00000    0.00668    0.15622
 66 O     0.00000   -0.05386    0.03977
 67 Mn   -0.00000    0.14691    0.02729
 68 Mn    0.00000   -0.04164   -0.01253
 69 O    -0.00264    0.12052    0.03001
 70 O     0.00264    0.12052    0.03001
 71 O    -0.00000    0.04507   -0.03180
 72 N     0.00000   -0.10176    0.08070
 73 N     0.00000   -0.03840   -0.05544
 74 O     0.00000   -0.01264    0.02259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    1.990487   24.534850    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.463105   25.530096    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.344870   22.739738    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:40:48  -3.75   +inf  -570.779539    3      1      
iter:   2  22:43:33  -1.86  -2.40  -615.838086    3      1      
iter:   3  22:46:22  -2.31  -1.45  -571.346049    3      1      
iter:   4  22:49:08  -2.77  -2.24  -570.481348    3      1      
iter:   5  22:51:54  -3.12  -2.74  -570.413325    3      1      
iter:   6  22:54:42  -3.53  -3.30  -570.408621    3      1      
iter:   7  22:57:28  -3.77  -3.47  -570.416912    3      1      
iter:   8  23:00:14  -4.12  -3.19  -570.412016    3      1      
iter:   9  23:03:00  -4.35  -3.33  -570.407218    3      1      
iter:  10  23:05:47  -4.35  -3.67  -570.414891    2      1      
iter:  11  23:08:33  -4.70  -3.25  -570.406183    2      1      
iter:  12  23:11:19  -5.11  -3.61  -570.405896    2      1      
iter:  13  23:14:06  -5.22  -3.96  -570.407290    3      1      
iter:  14  23:16:53  -5.42  -3.76  -570.406275    2      1      
iter:  15  23:19:38  -5.63  -3.75  -570.405886    2      1      
iter:  16  23:22:25  -5.84  -4.02  -570.405976    3      1      
iter:  17  23:25:11  -5.68  -3.65  -570.406923    2      1      
iter:  18  23:27:57  -5.81  -3.83  -570.406499    3      1      
iter:  19  23:30:44  -6.16  -3.85  -570.405520    2      1      
iter:  20  23:33:30  -6.35  -4.00  -570.405850    2      1      
iter:  21  23:36:15  -6.32  -4.06  -570.405956    2      1      
iter:  22  23:39:02  -6.09  -3.91  -570.407467    2      1      
iter:  23  23:41:49  -6.09  -3.65  -570.406057    3      1      
iter:  24  23:44:34  -5.78  -3.89  -570.405838    3      1      
iter:  25  23:47:26  -5.94  -3.78  -570.405415    3      1      
iter:  26  23:50:14  -6.32  -4.08  -570.406069    2      1      
iter:  27  23:53:01  -6.74  -3.88  -570.405555    2      1      
iter:  28  23:55:49  -6.85  -4.31  -570.405459    2      1      
iter:  29  23:58:36  -7.10  -4.14  -570.405642    2      1      
iter:  30  00:01:22  -6.72  -4.18  -570.405453    2      1      
iter:  31  00:04:09  -6.32  -4.02  -570.405595    2      1      
iter:  32  00:06:56  -6.25  -4.13  -570.405319    2      1      
iter:  33  00:09:42  -6.38  -3.89  -570.405849    2      1      
iter:  34  00:12:29  -6.42  -4.07  -570.405954    2      1      
iter:  35  00:15:15  -6.80  -3.99  -570.405299    2      1      
iter:  36  00:18:03  -7.26  -4.23  -570.405392    2      1      
iter:  37  00:20:49  -7.10  -4.38  -570.405476    2      1      
iter:  38  00:23:36  -6.80  -4.21  -570.405763    2      1      
iter:  39  00:26:27  -6.46  -4.03  -570.404988    2      1      
iter:  40  00:29:16  -6.42  -3.96  -570.405161    3      1      
iter:  41  00:32:04  -6.43  -4.23  -570.405858    2      1      
iter:  42  00:34:51  -6.64  -4.16  -570.405485    2      1      
iter:  43  00:37:36  -7.26  -4.16  -570.405335    2      1      
iter:  44  00:40:24  -7.39  -4.38  -570.405227    2      1      
iter:  45  00:43:10  -7.25  -4.31  -570.405365    2      1      
iter:  46  00:45:54  -6.97  -4.24  -570.405276    2      1      
iter:  47  00:48:41  -6.91  -4.40  -570.405512    2      1      
iter:  48  00:51:28  -6.43  -4.24  -570.405176    2      1      
iter:  49  00:54:13  -6.55  -3.83  -570.405172    2      1      
iter:  50  00:56:59  -7.13  -4.35  -570.405427    2      1      
iter:  51  00:59:45  -7.54  -4.34  -570.405254    2      1      

Converged after 51 iterations.

Dipole moment: (-45.166247, -28.871669, -0.102057) |e|*Ang

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

Kinetic:       +347.346038
Potential:     -474.713788
External:        +0.000000
XC:            -469.899074
Entropy (-ST):   -2.909659
Local:          +28.316400
--------------------------
Free energy:   -571.860083
Extrapolated:  -570.405254

Fermi level: -6.13501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17301    0.13197
  0   331     -6.13061    0.10867
  0   332     -6.11682    0.10103
  0   333     -6.09276    0.08798

  1   330     -6.21296    0.30470
  1   331     -6.18087    0.27231
  1   332     -6.16162    0.25161
  1   333     -6.13649    0.22387



Forces in eV/Ang:
  0 O    -0.00000    0.00475    1.73272
  1 Mn    0.00000   -0.05743   -2.41687
  2 Mn   -0.00000    0.00212    2.76840
  3 O    -0.92314   -0.00212   -1.01305
  4 O     0.92314   -0.00212   -1.01305
  5 O     0.00000   -0.02811    0.28998
  6 O     0.00000   -0.03750   -0.70033
  7 Mn   -0.00000    0.13642    0.13443
  8 Mn   -0.00000    0.09421   -0.53754
  9 O     0.04411   -0.07278   -0.04308
 10 O    -0.04411   -0.07278   -0.04308
 11 O    -0.00000    0.22386    0.26871
 12 O     0.00000   -0.04476    0.06929
 13 Mn    0.00000   -0.01446   -0.04401
 14 Mn   -0.00000    0.06018   -0.01697
 15 O    -0.04180   -0.01562    0.05911
 16 O     0.04180   -0.01562    0.05911
 17 O     0.00000   -0.02374    0.03810
 18 O    -0.00000    0.07960    0.07469
 19 Mn    0.00000   -0.05037    0.16596
 20 Mn    0.00000   -0.00840   -0.49138
 21 O    -0.13452    0.14255    0.07497
 22 O     0.13452    0.14255    0.07497
 23 O     0.00000   -0.05608   -0.10181
 24 O     0.00000   -0.01420    1.68416
 25 Mn   -0.00000    0.04659   -2.53669
 26 Mn    0.00000   -0.00044    2.77201
 27 O    -0.92081   -0.00077   -1.01665
 28 O     0.92081   -0.00077   -1.01665
 29 O    -0.00000    0.02339    0.44461
 30 O    -0.00000    0.04574   -0.69476
 31 Mn    0.00000   -0.00541    0.17353
 32 Mn    0.00000   -0.10413   -0.22379
 33 O     0.08504    0.03734   -0.09051
 34 O    -0.08504    0.03734   -0.09051
 35 O     0.00000   -0.23785    0.23917
 36 O     0.00000   -0.04900   -0.11991
 37 Mn   -0.00000    0.07574   -0.01627
 38 Mn    0.00000    0.00949    0.03711
 39 O     0.00208    0.01952   -0.04005
 40 O    -0.00208    0.01952   -0.04005
 41 O     0.00000   -0.04826    0.02711
 42 O     0.00000   -0.02568   -0.08097
 43 Mn    0.00000   -0.06107    0.01383
 44 Mn    0.00000   -0.00782    0.29055
 45 O    -0.02955   -0.15270    0.17339
 46 O     0.02955   -0.15270    0.17339
 47 O     0.00000   -0.06219    0.05688
 48 O    -0.00000    0.00729    1.65174
 49 Mn   -0.00000    0.00120   -2.41926
 50 Mn    0.00000   -0.00094    2.73343
 51 O    -0.91698    0.00259   -1.01209
 52 O     0.91698    0.00259   -1.01209
 53 O    -0.00000    0.00897    0.42528
 54 O     0.00000   -0.00563   -0.61384
 55 Mn    0.00000   -0.13770    0.18807
 56 Mn   -0.00000    0.05875    0.07229
 57 O     0.02263    0.04171    0.01430
 58 O    -0.02263    0.04171    0.01430
 59 O    -0.00000    0.03227    0.18767
 60 O    -0.00000    0.02567   -0.00626
 61 Mn    0.00000   -0.01015    0.02216
 62 Mn    0.00000   -0.13513   -0.02248
 63 O    -0.01122    0.00463   -0.07738
 64 O     0.01122    0.00463   -0.07738
 65 O     0.00000    0.00652    0.15187
 66 O     0.00000   -0.05538    0.03843
 67 Mn   -0.00000    0.14720    0.01784
 68 Mn    0.00000   -0.04492   -0.01470
 69 O    -0.00208    0.11828    0.02563
 70 O     0.00208    0.11828    0.02563
 71 O    -0.00000    0.04177   -0.04583
 72 N     0.00000   -0.26913   -0.31260
 73 N    -0.00000    0.16425    0.33791
 74 O     0.00000   -0.00298   -0.01877

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    1.990129   24.533694    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.465217   25.531675    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.345223   22.739797    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:55:23  -4.02   +inf  -570.486725    3      1      
iter:   2  01:58:14  -2.48  -2.70  -583.635833    3      1      
iter:   3  02:01:03  -2.90  -1.62  -570.635785    3      1      
iter:   4  02:03:52  -3.26  -2.55  -570.473188    3      1      
iter:   5  02:06:40  -3.66  -2.81  -570.411655    3      1      
iter:   6  02:09:26  -4.11  -3.35  -570.406688    3      1      
iter:   7  02:12:14  -4.30  -3.82  -570.407425    3      1      
iter:   8  02:15:02  -4.74  -3.69  -570.406618    2      1      
iter:   9  02:17:48  -4.95  -3.94  -570.406688    3      1      
iter:  10  02:20:35  -5.23  -3.80  -570.407136    3      1      
iter:  11  02:23:22  -5.33  -3.83  -570.410539    3      1      
iter:  12  02:26:08  -5.22  -3.43  -570.407560    3      1      
iter:  13  02:28:55  -5.45  -3.44  -570.406555    2      1      
iter:  14  02:31:41  -5.41  -3.75  -570.406529    3      1      
iter:  15  02:34:28  -5.75  -3.63  -570.406451    3      1      
iter:  16  02:37:16  -6.13  -3.97  -570.405878    2      1      
iter:  17  02:40:02  -6.22  -3.93  -570.406095    2      1      
iter:  18  02:42:50  -5.94  -3.77  -570.408967    3      1      
iter:  19  02:45:39  -5.77  -3.54  -570.406006    3      1      
iter:  20  02:48:24  -5.79  -4.08  -570.406751    3      1      
iter:  21  02:51:11  -5.99  -3.80  -570.405695    3      1      
iter:  22  02:53:58  -6.28  -3.94  -570.406112    2      1      
iter:  23  02:56:47  -6.78  -4.09  -570.406058    2      1      
iter:  24  02:59:33  -6.82  -4.29  -570.405790    2      1      
iter:  25  03:02:20  -6.96  -3.95  -570.406071    2      1      
iter:  26  03:05:08  -6.46  -4.23  -570.405982    2      1      
iter:  27  03:07:55  -6.33  -4.10  -570.405970    3      1      
iter:  28  03:10:42  -6.45  -3.92  -570.405984    2      1      
iter:  29  03:13:30  -6.69  -4.02  -570.405820    2      1      
iter:  30  03:16:17  -6.70  -4.02  -570.406356    2      1      
iter:  31  03:19:03  -6.92  -4.13  -570.405737    2      1      
iter:  32  03:21:50  -6.85  -4.08  -570.405894    2      1      
iter:  33  03:24:37  -6.11  -4.06  -570.406820    2      1      
iter:  34  03:27:23  -6.18  -3.76  -570.405768    2      1      
iter:  35  03:30:10  -6.48  -4.15  -570.405945    2      1      
iter:  36  03:32:56  -6.52  -4.16  -570.405554    2      1      
iter:  37  03:35:43  -6.61  -3.87  -570.405940    2      1      
iter:  38  03:38:30  -7.12  -4.30  -570.405824    2      1      
iter:  39  03:41:16  -6.78  -4.51  -570.405764    3      1      
iter:  40  03:43:59  -6.44  -4.02  -570.406189    2      1      
iter:  41  03:46:47  -6.77  -4.14  -570.405785    2      1      
iter:  42  03:49:23  -6.71  -4.38  -570.406177    2      1      
iter:  43  03:51:59  -6.52  -4.16  -570.405612    2      1      
iter:  44  03:54:35  -6.87  -4.31  -570.405703    2      1      
iter:  45  03:57:11  -7.26  -4.32  -570.405820    2      1      
iter:  46  03:59:46  -7.13  -4.57  -570.405590    2      1      
iter:  47  04:02:22  -7.41  -4.17  -570.405721    2      1      

Converged after 47 iterations.

Dipole moment: (-45.166126, -28.881700, -0.081199) |e|*Ang

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

Kinetic:       +346.627044
Potential:     -474.124849
External:        +0.000000
XC:            -469.764738
Entropy (-ST):   -2.909913
Local:          +28.311778
--------------------------
Free energy:   -571.860678
Extrapolated:  -570.405721

Fermi level: -6.11471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.15240    0.13180
  0   331     -6.10995    0.10847
  0   332     -6.09648    0.10101
  0   333     -6.07188    0.08767

  1   330     -6.19274    0.30478
  1   331     -6.16047    0.27219
  1   332     -6.14163    0.25196
  1   333     -6.11669    0.22443



Forces in eV/Ang:
  0 O    -0.00000    0.00673    1.72880
  1 Mn    0.00000   -0.05480   -2.41666
  2 Mn   -0.00000    0.00379    2.76711
  3 O    -0.92233   -0.00038   -1.01469
  4 O     0.92233   -0.00038   -1.01469
  5 O     0.00000   -0.02677    0.28958
  6 O     0.00000   -0.03749   -0.69995
  7 Mn   -0.00000    0.13672    0.13436
  8 Mn   -0.00000    0.09508   -0.53729
  9 O     0.04418   -0.07199   -0.04318
 10 O    -0.04418   -0.07199   -0.04318
 11 O    -0.00000    0.22358    0.26984
 12 O     0.00000   -0.04497    0.07005
 13 Mn    0.00000   -0.01425   -0.04375
 14 Mn   -0.00000    0.05921   -0.01527
 15 O    -0.04158   -0.01691    0.06072
 16 O     0.04158   -0.01691    0.06072
 17 O     0.00000   -0.02375    0.04055
 18 O    -0.00000    0.07909    0.07512
 19 Mn    0.00000   -0.05042    0.18215
 20 Mn    0.00000   -0.01255   -0.49149
 21 O    -0.13537    0.14261    0.08511
 22 O     0.13537    0.14261    0.08511
 23 O     0.00000   -0.05711   -0.08589
 24 O     0.00000   -0.01700    1.68034
 25 Mn   -0.00000    0.04584   -2.54011
 26 Mn    0.00000   -0.00284    2.77035
 27 O    -0.91989   -0.00130   -1.01827
 28 O     0.91989   -0.00130   -1.01827
 29 O    -0.00000    0.02168    0.44419
 30 O    -0.00000    0.04556   -0.69402
 31 Mn    0.00000   -0.00552    0.17307
 32 Mn    0.00000   -0.10537   -0.22346
 33 O     0.08498    0.03712   -0.09090
 34 O    -0.08498    0.03712   -0.09090
 35 O     0.00000   -0.23763    0.24034
 36 O     0.00000   -0.04834   -0.11845
 37 Mn   -0.00000    0.07753   -0.01535
 38 Mn    0.00000    0.01014    0.03873
 39 O     0.00307    0.01967   -0.03852
 40 O    -0.00307    0.01967   -0.03852
 41 O     0.00000   -0.04611    0.02721
 42 O     0.00000   -0.02480   -0.08089
 43 Mn    0.00000   -0.06195    0.02370
 44 Mn    0.00000   -0.00634    0.29980
 45 O    -0.03058   -0.15537    0.18272
 46 O     0.03058   -0.15537    0.18272
 47 O     0.00000   -0.06196    0.06848
 48 O    -0.00000    0.00809    1.64831
 49 Mn    0.00000   -0.00067   -2.41748
 50 Mn    0.00000   -0.00020    2.73112
 51 O    -0.91627    0.00141   -1.01370
 52 O     0.91627    0.00141   -1.01370
 53 O    -0.00000    0.00945    0.42466
 54 O     0.00000   -0.00545   -0.61197
 55 Mn    0.00000   -0.13794    0.18799
 56 Mn   -0.00000    0.05917    0.07237
 57 O     0.02272    0.04118    0.01441
 58 O    -0.02272    0.04118    0.01441
 59 O    -0.00000    0.03227    0.18947
 60 O    -0.00000    0.02602   -0.00376
 61 Mn    0.00000   -0.01417    0.02276
 62 Mn    0.00000   -0.13486   -0.02100
 63 O    -0.01094    0.00607   -0.07565
 64 O     0.01094    0.00607   -0.07565
 65 O     0.00000    0.00664    0.15567
 66 O     0.00000   -0.05511    0.03840
 67 Mn   -0.00000    0.14645    0.03015
 68 Mn    0.00000   -0.04283   -0.01370
 69 O    -0.00232    0.12114    0.03034
 70 O     0.00232    0.12114    0.03034
 71 O    -0.00000    0.04376   -0.03108
 72 N     0.00000   -0.09992    0.05602
 73 N     0.00000   -0.03127   -0.03786
 74 O     0.00000   -0.01159   -0.00204

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    1.990615   24.533951    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.468018   25.532197    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.345839   22.739857    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:08:40  -3.45   +inf  -571.606360    3      1      
iter:   2  04:11:30  -1.30  -2.12  -686.590846    34     1      
iter:   3  04:14:17  -2.01  -1.24  -584.390600    3      1      
iter:   4  04:17:06  -1.99  -1.66  -570.673575    3      1      
iter:   5  04:19:54  -2.38  -2.54  -570.876965    3      1      
iter:   6  04:22:41  -2.84  -2.36  -570.438917    4      1      
iter:   7  04:25:29  -2.92  -2.95  -570.530520    3      1      
iter:   8  04:28:16  -3.44  -2.67  -570.420052    3      1      
iter:   9  04:31:02  -3.81  -3.27  -570.448894    3      1      
iter:  10  04:33:49  -3.92  -2.83  -570.408508    3      1      
iter:  11  04:36:35  -4.17  -3.53  -570.412342    2      1      
iter:  12  04:39:21  -4.19  -3.33  -570.427291    3      1      
iter:  13  04:42:08  -4.29  -3.00  -570.415328    3      1      
iter:  14  04:44:55  -4.70  -3.35  -570.407060    2      1      
iter:  15  04:47:42  -4.36  -3.45  -570.447044    2      1      
iter:  16  04:50:30  -4.69  -2.91  -570.407004    3      1      
iter:  17  04:53:19  -5.36  -3.66  -570.406400    2      1      
iter:  18  04:56:06  -5.80  -3.64  -570.406211    2      1      
iter:  19  04:58:55  -5.74  -3.71  -570.405970    2      1      
iter:  20  05:01:42  -5.84  -3.76  -570.406804    2      1      
iter:  21  05:04:30  -5.34  -3.84  -570.409472    2      1      
iter:  22  05:07:16  -5.52  -3.54  -570.405688    3      1      
iter:  23  05:10:05  -5.63  -3.70  -570.406452    2      1      
iter:  24  05:12:52  -6.04  -3.81  -570.405813    2      1      
iter:  25  05:15:38  -6.19  -4.09  -570.405834    2      1      
iter:  26  05:18:25  -6.73  -3.84  -570.405513    2      1      
iter:  27  05:21:11  -6.48  -3.97  -570.405381    2      1      
iter:  28  05:24:00  -5.78  -4.06  -570.409591    2      1      
iter:  29  05:26:47  -5.83  -3.49  -570.405695    3      1      
iter:  30  05:29:35  -6.38  -4.13  -570.405256    2      1      
iter:  31  05:32:20  -6.41  -4.05  -570.405416    2      1      
iter:  32  05:34:55  -6.66  -4.31  -570.405446    2      1      
iter:  33  05:37:31  -7.17  -4.27  -570.405405    2      1      
iter:  34  05:40:07  -7.25  -4.45  -570.405285    2      1      
iter:  35  05:42:43  -7.12  -4.56  -570.405334    2      1      
iter:  36  05:45:19  -7.06  -4.48  -570.405732    2      1      
iter:  37  05:47:54  -7.30  -4.25  -570.405287    1      1      
iter:  38  05:50:30  -7.28  -4.49  -570.405362    2      1      
iter:  39  05:53:06  -7.73  -4.53  -570.405356    2      1      

Converged after 39 iterations.

Dipole moment: (-45.166199, -28.877164, -0.090332) |e|*Ang

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

Kinetic:       +346.465342
Potential:     -474.001190
External:        +0.000000
XC:            -469.726997
Entropy (-ST):   -2.909811
Local:          +28.312394
--------------------------
Free energy:   -571.860261
Extrapolated:  -570.405356

Fermi level: -6.12367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16166    0.13197
  0   331     -6.11926    0.10867
  0   332     -6.10547    0.10103
  0   333     -6.08134    0.08794

  1   330     -6.20166    0.30474
  1   331     -6.16948    0.27225
  1   332     -6.15025    0.25158
  1   333     -6.12522    0.22395



Forces in eV/Ang:
  0 O    -0.00000    0.00497    1.73201
  1 Mn    0.00000   -0.05705   -2.41678
  2 Mn   -0.00000    0.00247    2.76730
  3 O    -0.92385   -0.00191   -1.01304
  4 O     0.92385   -0.00191   -1.01304
  5 O     0.00000   -0.02787    0.28932
  6 O     0.00000   -0.03740   -0.69982
  7 Mn   -0.00000    0.13657    0.13400
  8 Mn   -0.00000    0.09472   -0.53728
  9 O     0.04367   -0.07249   -0.04309
 10 O    -0.04367   -0.07249   -0.04309
 11 O    -0.00000    0.22391    0.26779
 12 O     0.00000   -0.04471    0.06875
 13 Mn    0.00000   -0.01454   -0.04390
 14 Mn   -0.00000    0.05920   -0.01715
 15 O    -0.04154   -0.01624    0.05944
 16 O     0.04154   -0.01624    0.05944
 17 O     0.00000   -0.02320    0.03827
 18 O    -0.00000    0.07946    0.07579
 19 Mn    0.00000   -0.05070    0.17024
 20 Mn    0.00000   -0.01041   -0.48999
 21 O    -0.13511    0.14271    0.07861
 22 O     0.13511    0.14271    0.07861
 23 O     0.00000   -0.05652   -0.09382
 24 O     0.00000   -0.01441    1.68351
 25 Mn   -0.00000    0.04651   -2.53722
 26 Mn    0.00000   -0.00097    2.77077
 27 O    -0.92129   -0.00086   -1.01658
 28 O     0.92129   -0.00086   -1.01658
 29 O    -0.00000    0.02320    0.44381
 30 O    -0.00000    0.04562   -0.69433
 31 Mn    0.00000   -0.00535    0.17308
 32 Mn    0.00000   -0.10472   -0.22360
 33 O     0.08452    0.03732   -0.09056
 34 O    -0.08452    0.03732   -0.09056
 35 O     0.00000   -0.23787    0.23822
 36 O     0.00000   -0.04831   -0.12011
 37 Mn   -0.00000    0.07662   -0.01647
 38 Mn    0.00000    0.01035    0.03698
 39 O     0.00264    0.01966   -0.03968
 40 O    -0.00264    0.01966   -0.03968
 41 O     0.00000   -0.04709    0.02684
 42 O     0.00000   -0.02545   -0.08035
 43 Mn    0.00000   -0.06106    0.01700
 44 Mn    0.00000   -0.00542    0.29869
 45 O    -0.03066   -0.15311    0.17830
 46 O     0.03066   -0.15311    0.17830
 47 O     0.00000   -0.06235    0.06195
 48 O    -0.00000    0.00728    1.65141
 49 Mn   -0.00000    0.00091   -2.41898
 50 Mn    0.00000   -0.00077    2.73188
 51 O    -0.91775    0.00246   -1.01205
 52 O     0.91775    0.00246   -1.01205
 53 O    -0.00000    0.00900    0.42424
 54 O     0.00000   -0.00559   -0.61346
 55 Mn    0.00000   -0.13792    0.18766
 56 Mn   -0.00000    0.05873    0.07260
 57 O     0.02221    0.04145    0.01437
 58 O    -0.02221    0.04145    0.01437
 59 O    -0.00000    0.03224    0.18703
 60 O    -0.00000    0.02554   -0.00588
 61 Mn    0.00000   -0.01219    0.02268
 62 Mn    0.00000   -0.13509   -0.02211
 63 O    -0.01097    0.00526   -0.07704
 64 O     0.01097    0.00526   -0.07704
 65 O     0.00000    0.00605    0.15239
 66 O     0.00000   -0.05510    0.03862
 67 Mn   -0.00000    0.14770    0.02110
 68 Mn    0.00000   -0.04445   -0.01346
 69 O    -0.00198    0.11930    0.02657
 70 O     0.00198    0.11930    0.02657
 71 O    -0.00000    0.04284   -0.04027
 72 N     0.00000   -0.01333    0.25237
 73 N     0.00000   -0.15430   -0.24869
 74 O     0.00000   -0.01423   -0.01267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    1.991763   24.535364    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.470579   25.531545    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.346575   22.739687    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:46:59  -4.18   +inf  -570.479563    3      1      
iter:   2  06:49:51  -2.54  -2.77  -579.936409    4      1      
iter:   3  06:52:39  -2.93  -1.68  -570.626847    3      1      
iter:   4  06:55:25  -3.39  -2.50  -570.459689    3      1      
iter:   5  06:58:13  -3.74  -2.87  -570.406382    2      1      
iter:   6  07:01:00  -4.15  -3.72  -570.407541    2      1      
iter:   7  07:03:46  -4.54  -3.54  -570.406565    2      1      
iter:   8  07:06:33  -4.82  -3.76  -570.406306    2      1      
iter:   9  07:09:20  -5.07  -4.01  -570.407125    3      1      
iter:  10  07:12:05  -5.23  -3.60  -570.405801    3      1      
iter:  11  07:14:52  -5.60  -4.33  -570.407003    2      1      
iter:  12  07:17:38  -5.82  -3.77  -570.405736    2      1      
iter:  13  07:20:28  -6.02  -4.22  -570.405969    2      1      
iter:  14  07:23:14  -6.22  -4.14  -570.406052    2      1      
iter:  15  07:26:01  -6.15  -4.14  -570.405874    2      1      
iter:  16  07:28:47  -6.46  -4.28  -570.405925    2      1      
iter:  17  07:31:33  -6.39  -4.07  -570.405319    2      1      
iter:  18  07:34:21  -6.70  -4.07  -570.405913    2      1      
iter:  19  07:37:07  -7.07  -4.22  -570.405804    2      1      
iter:  20  07:39:53  -7.47  -4.34  -570.405754    2      1      

Converged after 20 iterations.

Dipole moment: (-45.166697, -28.872546, -0.099932) |e|*Ang

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

Kinetic:       +346.805648
Potential:     -474.288129
External:        +0.000000
XC:            -469.784746
Entropy (-ST):   -2.909156
Local:          +28.316052
--------------------------
Free energy:   -571.860332
Extrapolated:  -570.405754

Fermi level: -6.13370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.17190    0.13208
  0   331     -6.12957    0.10882
  0   332     -6.11555    0.10105
  0   333     -6.09164    0.08808

  1   330     -6.21164    0.30469
  1   331     -6.17965    0.27239
  1   332     -6.16005    0.25133
  1   333     -6.13486    0.22351



Forces in eV/Ang:
  0 O    -0.00000    0.00609    1.72994
  1 Mn    0.00000   -0.05567   -2.41959
  2 Mn   -0.00000    0.00335    2.76826
  3 O    -0.92264   -0.00132   -1.01404
  4 O     0.92264   -0.00132   -1.01404
  5 O     0.00000   -0.02718    0.28985
  6 O     0.00000   -0.03710   -0.69882
  7 Mn   -0.00000    0.13685    0.13466
  8 Mn   -0.00000    0.09467   -0.53820
  9 O     0.04399   -0.07215   -0.04309
 10 O    -0.04399   -0.07215   -0.04309
 11 O    -0.00000    0.22378    0.26978
 12 O     0.00000   -0.04500    0.06920
 13 Mn    0.00000   -0.01570   -0.04282
 14 Mn   -0.00000    0.05977   -0.01847
 15 O    -0.04190   -0.01611    0.05958
 16 O     0.04190   -0.01611    0.05958
 17 O     0.00000   -0.02479    0.03741
 18 O    -0.00000    0.07994    0.07648
 19 Mn    0.00000   -0.05094    0.15968
 20 Mn    0.00000   -0.00508   -0.48761
 21 O    -0.13379    0.14233    0.07643
 22 O     0.13379    0.14233    0.07643
 23 O     0.00000   -0.05554   -0.09650
 24 O     0.00000   -0.01582    1.68132
 25 Mn   -0.00000    0.04631   -2.54210
 26 Mn    0.00000   -0.00176    2.77179
 27 O    -0.92025   -0.00076   -1.01762
 28 O     0.92025   -0.00076   -1.01762
 29 O    -0.00000    0.02241    0.44417
 30 O    -0.00000    0.04523   -0.69353
 31 Mn    0.00000   -0.00566    0.17371
 32 Mn    0.00000   -0.10503   -0.22462
 33 O     0.08479    0.03704   -0.09062
 34 O    -0.08479    0.03704   -0.09062
 35 O     0.00000   -0.23787    0.24051
 36 O     0.00000   -0.04928   -0.11870
 37 Mn   -0.00000    0.07530   -0.01593
 38 Mn    0.00000    0.01028    0.03646
 39 O     0.00282    0.02005   -0.04018
 40 O    -0.00282    0.02005   -0.04018
 41 O     0.00000   -0.04722    0.02769
 42 O     0.00000   -0.02563   -0.08110
 43 Mn    0.00000   -0.06011    0.01316
 44 Mn    0.00000   -0.00514    0.29551
 45 O    -0.02933   -0.14971    0.17320
 46 O     0.02933   -0.14971    0.17320
 47 O     0.00000   -0.06267    0.06353
 48 O    -0.00000    0.00753    1.64931
 49 Mn    0.00000   -0.00025   -2.42153
 50 Mn    0.00000   -0.00085    2.73302
 51 O    -0.91663    0.00184   -1.01311
 52 O     0.91663    0.00184   -1.01311
 53 O    -0.00000    0.00918    0.42474
 54 O     0.00000   -0.00549   -0.61184
 55 Mn    0.00000   -0.13788    0.18831
 56 Mn   -0.00000    0.05920    0.07143
 57 O     0.02253    0.04140    0.01466
 58 O    -0.02253    0.04140    0.01466
 59 O    -0.00000    0.03225    0.18940
 60 O    -0.00000    0.02634   -0.00474
 61 Mn    0.00000   -0.00888    0.02325
 62 Mn    0.00000   -0.13591   -0.02293
 63 O    -0.01093    0.00488   -0.07667
 64 O     0.01093    0.00488   -0.07667
 65 O     0.00000    0.00667    0.15253
 66 O     0.00000   -0.05659    0.03908
 67 Mn   -0.00000    0.14871    0.01479
 68 Mn    0.00000   -0.04792   -0.01415
 69 O    -0.00033    0.11673    0.02221
 70 O     0.00033    0.11673    0.02221
 71 O    -0.00000    0.04171   -0.04733
 72 N     0.00000   -0.04084    0.12297
 73 N     0.00000   -0.07407   -0.18609
 74 O     0.00000   -0.00658   -0.01904

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    1.992533   24.536021    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.472184   25.530547    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.347074   22.739311    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:26  -3.37   +inf  -572.332134    4      1      
iter:   2  08:48:19  -0.76  -2.02  -770.754679    3      1      
iter:   3  08:51:06  -1.94  -1.09  -615.796703    2      1      
iter:   4  08:53:52  -1.89  -1.44  -577.788434    3      1      
iter:   5  08:56:40  -2.06  -1.81  -571.737082    4      1      
iter:   6  08:59:26  -2.32  -2.16  -570.817833    3      1      
iter:   7  09:02:13  -2.14  -2.42  -573.684258    3      1      
iter:   8  09:04:59  -2.76  -1.91  -570.624506    3      1      
iter:   9  09:07:46  -3.23  -2.51  -570.470675    3      1      
iter:  10  09:10:33  -3.57  -2.73  -570.474836    3      1      
iter:  11  09:13:20  -3.67  -2.74  -570.497722    3      1      
iter:  12  09:16:06  -3.78  -2.79  -570.431569    3      1      
iter:  13  09:18:53  -4.17  -3.07  -570.415445    3      1      
iter:  14  09:21:40  -4.49  -3.18  -570.408552    3      1      
iter:  15  09:24:28  -4.78  -3.44  -570.415221    2      1      
iter:  16  09:27:14  -4.83  -3.35  -570.412526    3      1      
iter:  17  09:30:02  -5.12  -3.46  -570.408336    3      1      
iter:  18  09:32:48  -5.35  -3.81  -570.407553    2      1      
iter:  19  09:35:35  -5.40  -3.78  -570.412828    2      1      
iter:  20  09:38:22  -5.59  -3.35  -570.408393    2      1      
iter:  21  09:41:09  -5.65  -3.75  -570.407564    2      1      
iter:  22  09:43:56  -5.67  -3.67  -570.406999    3      1      
iter:  23  09:46:42  -5.81  -3.81  -570.408635    2      1      
iter:  24  09:49:27  -6.34  -3.66  -570.407807    2      1      
iter:  25  09:52:15  -5.91  -3.81  -570.407156    2      1      
iter:  26  09:54:59  -6.09  -3.77  -570.407503    2      1      
iter:  27  09:57:48  -6.55  -3.80  -570.407388    2      1      
iter:  28  10:00:32  -6.37  -3.86  -570.407661    2      1      
iter:  29  10:03:19  -5.47  -3.77  -570.410053    3      1      
iter:  30  10:06:04  -5.46  -3.30  -570.407499    3      1      
iter:  31  10:08:51  -5.99  -3.72  -570.407117    2      1      
iter:  32  10:11:35  -5.87  -3.83  -570.406860    2      1      
iter:  33  10:14:20  -6.23  -3.84  -570.406904    2      1      
iter:  34  10:17:07  -6.60  -3.83  -570.406198    2      1      
iter:  35  10:19:51  -6.37  -3.94  -570.406013    2      1      
iter:  36  10:22:41  -5.36  -4.01  -570.410536    3      1      
iter:  37  10:25:26  -5.49  -3.23  -570.406174    3      1      
iter:  38  10:28:06  -6.19  -3.99  -570.405342    2      1      
iter:  39  10:30:41  -6.52  -4.28  -570.405342    2      1      
iter:  40  10:33:17  -6.86  -4.26  -570.405640    2      1      
iter:  41  10:35:53  -7.48  -4.30  -570.405442    2      1      

Converged after 41 iterations.

Dipole moment: (-45.166578, -28.874909, -0.092868) |e|*Ang

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

Kinetic:       +346.991984
Potential:     -474.435251
External:        +0.000000
XC:            -469.820490
Entropy (-ST):   -2.909397
Local:          +28.313015
--------------------------
Free energy:   -571.860140
Extrapolated:  -570.405442

Fermi level: -6.12699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16507    0.13201
  0   331     -6.12285    0.10881
  0   332     -6.10883    0.10105
  0   333     -6.08485    0.08804

  1   330     -6.20500    0.30476
  1   331     -6.17280    0.27226
  1   332     -6.15349    0.25150
  1   333     -6.12830    0.22368



Forces in eV/Ang:
  0 O    -0.00000    0.00461    1.73274
  1 Mn    0.00000   -0.05754   -2.42012
  2 Mn   -0.00000    0.00210    2.76648
  3 O    -0.92176   -0.00206   -1.01470
  4 O     0.92176   -0.00206   -1.01470
  5 O     0.00000   -0.02807    0.28921
  6 O     0.00000   -0.03736   -0.70122
  7 Mn   -0.00000    0.13648    0.13424
  8 Mn   -0.00000    0.09465   -0.53834
  9 O     0.04417   -0.07240   -0.04376
 10 O    -0.04417   -0.07240   -0.04376
 11 O    -0.00000    0.22412    0.26872
 12 O     0.00000   -0.04496    0.06877
 13 Mn    0.00000   -0.01490   -0.04469
 14 Mn   -0.00000    0.05965   -0.01820
 15 O    -0.04234   -0.01602    0.05936
 16 O     0.04234   -0.01602    0.05936
 17 O     0.00000   -0.02220    0.03897
 18 O    -0.00000    0.08031    0.07844
 19 Mn    0.00000   -0.05106    0.16154
 20 Mn    0.00000   -0.00895   -0.48754
 21 O    -0.13732    0.14300    0.07578
 22 O     0.13732    0.14300    0.07578
 23 O     0.00000   -0.05627   -0.09738
 24 O     0.00000   -0.01407    1.68431
 25 Mn   -0.00000    0.04642   -2.53940
 26 Mn    0.00000   -0.00052    2.76990
 27 O    -0.91926   -0.00083   -1.01828
 28 O     0.91926   -0.00083   -1.01828
 29 O    -0.00000    0.02343    0.44365
 30 O    -0.00000    0.04560   -0.69573
 31 Mn    0.00000   -0.00537    0.17296
 32 Mn    0.00000   -0.10482   -0.22491
 33 O     0.08488    0.03732   -0.09135
 34 O    -0.08488    0.03732   -0.09135
 35 O     0.00000   -0.23793    0.23968
 36 O     0.00000   -0.04854   -0.11893
 37 Mn   -0.00000    0.07638   -0.01716
 38 Mn    0.00000    0.01019    0.03628
 39 O     0.00244    0.01990   -0.04076
 40 O    -0.00244    0.01990   -0.04076
 41 O     0.00000   -0.04653    0.02695
 42 O     0.00000   -0.02569   -0.07779
 43 Mn    0.00000   -0.06136    0.00958
 44 Mn    0.00000   -0.00333    0.27952
 45 O    -0.03137   -0.15097    0.17529
 46 O     0.03137   -0.15097    0.17529
 47 O     0.00000   -0.06210    0.06126
 48 O    -0.00000    0.00740    1.65156
 49 Mn   -0.00000    0.00148   -2.42236
 50 Mn    0.00000   -0.00083    2.73168
 51 O    -0.91566    0.00260   -1.01377
 52 O     0.91566    0.00260   -1.01377
 53 O    -0.00000    0.00909    0.42436
 54 O     0.00000   -0.00557   -0.61471
 55 Mn    0.00000   -0.13786    0.18785
 56 Mn   -0.00000    0.05876    0.07147
 57 O     0.02274    0.04138    0.01378
 58 O    -0.02274    0.04138    0.01378
 59 O    -0.00000    0.03207    0.18819
 60 O    -0.00000    0.02606   -0.00566
 61 Mn    0.00000   -0.01165    0.02282
 62 Mn    0.00000   -0.13593   -0.02327
 63 O    -0.01172    0.00487   -0.07761
 64 O     0.01172    0.00487   -0.07761
 65 O     0.00000    0.00417    0.15204
 66 O     0.00000   -0.05548    0.04090
 67 Mn   -0.00000    0.14977    0.01435
 68 Mn    0.00000   -0.04550   -0.01180
 69 O    -0.00147    0.11841    0.02294
 70 O     0.00147    0.11841    0.02294
 71 O    -0.00000    0.04209   -0.04768
 72 N     0.00000   -0.14851   -0.01853
 73 N     0.00000   -0.02005    0.05262
 74 O     0.00000   -0.01698   -0.00006

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    1.994669   24.537744    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.477258   25.529884    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.348423   22.738822    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:21:37  -3.37   +inf  -571.814623    3      1      
iter:   2  11:24:32  -1.07  -2.09  -726.474234    3      1      
iter:   3  11:27:23  -2.02  -1.13  -600.493393    3      1      
iter:   4  11:30:15  -1.95  -1.51  -575.164315    2      1      
iter:   5  11:33:06  -2.17  -1.91  -571.452924    4      1      
iter:   6  11:35:58  -2.48  -2.21  -570.515383    3      1      
iter:   7  11:38:50  -2.38  -2.73  -571.517293    3      1      
iter:   8  11:41:42  -3.03  -2.13  -570.494964    3      1      
iter:   9  11:44:33  -3.39  -2.71  -570.444719    3      1      
iter:  10  11:47:23  -3.68  -2.83  -570.461852    3      1      
iter:  11  11:50:11  -3.83  -2.85  -570.430543    3      1      
iter:  12  11:52:58  -4.03  -3.08  -570.415634    3      1      
iter:  13  11:55:43  -4.35  -3.24  -570.408961    3      1      
iter:  14  11:58:31  -4.58  -3.50  -570.406273    2      1      
iter:  15  12:01:17  -4.89  -3.76  -570.415858    2      1      
iter:  16  12:04:04  -4.90  -3.30  -570.408747    2      1      
iter:  17  12:06:50  -5.22  -3.60  -570.407077    2      1      
iter:  18  12:09:38  -5.19  -3.84  -570.409277    3      1      
iter:  19  12:12:24  -5.42  -3.52  -570.408372    3      1      
iter:  20  12:15:11  -5.76  -3.59  -570.407101    2      1      
iter:  21  12:17:58  -5.36  -3.83  -570.406856    2      1      
iter:  22  12:20:45  -5.55  -3.47  -570.407067    2      1      
iter:  23  12:23:33  -6.11  -3.75  -570.407022    2      1      
iter:  24  12:26:18  -6.51  -3.74  -570.406551    2      1      
iter:  25  12:29:04  -6.41  -3.89  -570.406603    2      1      
iter:  26  12:31:51  -6.76  -3.86  -570.406741    2      1      
iter:  27  12:34:35  -6.29  -3.81  -570.405712    2      1      
iter:  28  12:37:21  -5.63  -3.81  -570.406944    2      1      
iter:  29  12:40:07  -5.53  -3.49  -570.406205    2      1      
iter:  30  12:42:54  -5.83  -3.74  -570.406584    2      1      
iter:  31  12:45:39  -6.20  -3.91  -570.406279    2      1      
iter:  32  12:48:14  -6.64  -3.84  -570.405453    2      1      
iter:  33  12:50:50  -6.42  -4.11  -570.405661    2      1      
iter:  34  12:53:26  -6.00  -3.92  -570.405887    2      1      
iter:  35  12:56:02  -6.14  -3.69  -570.405439    2      1      
iter:  36  12:58:38  -6.64  -4.16  -570.405401    2      1      
iter:  37  13:01:14  -6.89  -4.09  -570.405014    2      1      
iter:  38  13:03:50  -6.99  -4.26  -570.405721    2      1      
iter:  39  13:06:26  -6.58  -3.99  -570.405503    2      1      
iter:  40  13:09:01  -6.23  -4.02  -570.405268    2      1      
iter:  41  13:11:38  -6.38  -3.89  -570.405335    2      1      
iter:  42  13:14:13  -6.75  -4.14  -570.405289    2      1      
iter:  43  13:16:49  -6.73  -4.31  -570.405173    2      1      
iter:  44  13:19:24  -6.53  -4.09  -570.404605    2      1      
iter:  45  13:22:00  -6.48  -4.05  -570.405446    2      1      
iter:  46  13:24:36  -6.54  -4.12  -570.405285    2      1      
iter:  47  13:27:12  -7.10  -4.14  -570.405124    2      1      
iter:  48  13:29:48  -7.74  -4.33  -570.405104    2      1      

Converged after 48 iterations.

Dipole moment: (-45.166635, -28.874758, -0.092478) |e|*Ang

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

Kinetic:       +347.376209
Potential:     -474.765092
External:        +0.000000
XC:            -469.875426
Entropy (-ST):   -2.908926
Local:          +28.313668
--------------------------
Free energy:   -571.859568
Extrapolated:  -570.405104

Fermi level: -6.12670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16481    0.13203
  0   331     -6.12258    0.10882
  0   332     -6.10866    0.10111
  0   333     -6.08465    0.08809

  1   330     -6.20456    0.30462
  1   331     -6.17271    0.27246
  1   332     -6.15296    0.25123
  1   333     -6.12764    0.22327



Forces in eV/Ang:
  0 O    -0.00000    0.00460    1.73140
  1 Mn    0.00000   -0.05753   -2.41965
  2 Mn   -0.00000    0.00187    2.76693
  3 O    -0.92333   -0.00211   -1.01492
  4 O     0.92333   -0.00211   -1.01492
  5 O     0.00000   -0.02810    0.28961
  6 O     0.00000   -0.03733   -0.70005
  7 Mn   -0.00000    0.13643    0.13499
  8 Mn   -0.00000    0.09417   -0.53882
  9 O     0.04473   -0.07250   -0.04351
 10 O    -0.04473   -0.07250   -0.04351
 11 O    -0.00000    0.22391    0.26792
 12 O     0.00000   -0.04647    0.06767
 13 Mn    0.00000   -0.01693   -0.04355
 14 Mn   -0.00000    0.06035   -0.01898
 15 O    -0.04249   -0.01525    0.05968
 16 O     0.04249   -0.01525    0.05968
 17 O     0.00000   -0.02283    0.04118
 18 O    -0.00000    0.08053    0.07881
 19 Mn    0.00000   -0.05148    0.16178
 20 Mn    0.00000   -0.00832   -0.48789
 21 O    -0.13533    0.14241    0.07703
 22 O     0.13533    0.14241    0.07703
 23 O     0.00000   -0.05718   -0.09517
 24 O     0.00000   -0.01403    1.68317
 25 Mn   -0.00000    0.04657   -2.53942
 26 Mn    0.00000   -0.00036    2.77034
 27 O    -0.92097   -0.00083   -1.01865
 28 O     0.92097   -0.00083   -1.01865
 29 O    -0.00000    0.02342    0.44402
 30 O    -0.00000    0.04563   -0.69457
 31 Mn    0.00000   -0.00555    0.17360
 32 Mn    0.00000   -0.10423   -0.22552
 33 O     0.08542    0.03727   -0.09130
 34 O    -0.08542    0.03727   -0.09130
 35 O     0.00000   -0.23784    0.23905
 36 O     0.00000   -0.04966   -0.11913
 37 Mn   -0.00000    0.07354   -0.01811
 38 Mn    0.00000    0.01041    0.03548
 39 O     0.00221    0.01989   -0.04080
 40 O    -0.00221    0.01989   -0.04080
 41 O     0.00000   -0.04892    0.02704
 42 O     0.00000   -0.02562   -0.07748
 43 Mn    0.00000   -0.06129    0.00816
 44 Mn    0.00000   -0.00128    0.26383
 45 O    -0.03063   -0.15052    0.17670
 46 O     0.03063   -0.15052    0.17670
 47 O     0.00000   -0.06171    0.06525
 48 O    -0.00000    0.00737    1.65110
 49 Mn   -0.00000    0.00135   -2.42197
 50 Mn    0.00000   -0.00075    2.73179
 51 O    -0.91719    0.00267   -1.01396
 52 O     0.91719    0.00267   -1.01396
 53 O    -0.00000    0.00903    0.42456
 54 O     0.00000   -0.00561   -0.61366
 55 Mn    0.00000   -0.13766    0.18848
 56 Mn   -0.00000    0.05904    0.07101
 57 O     0.02323    0.04152    0.01387
 58 O    -0.02323    0.04152    0.01387
 59 O    -0.00000    0.03214    0.18743
 60 O    -0.00000    0.02668   -0.00730
 61 Mn    0.00000   -0.00364    0.02193
 62 Mn    0.00000   -0.13694   -0.02379
 63 O    -0.01146    0.00389   -0.07742
 64 O     0.01146    0.00389   -0.07742
 65 O     0.00000    0.00529    0.15587
 66 O     0.00000   -0.05518    0.04119
 67 Mn   -0.00000    0.15039    0.01291
 68 Mn    0.00000   -0.04644   -0.01282
 69 O     0.00075    0.11939    0.02119
 70 O    -0.00075    0.11939    0.02119
 71 O    -0.00000    0.04272   -0.04914
 72 N     0.00000   -0.20585   -0.12331
 73 N    -0.00000    0.05541    0.12746
 74 O     0.00000   -0.01696    0.01538

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    1.995018   24.537865    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.478870   25.530130    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.348728   22.738927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:56:49  -3.18   +inf  -573.323408    3      1      
iter:   2  14:59:42  -0.60  -1.93  -845.180215    4      1      
iter:   3  15:02:31  -1.82  -1.03  -635.705061    36     1      
iter:   4  15:05:23  -1.74  -1.37  -583.417624    3      1      
iter:   5  15:08:16  -1.83  -1.73  -572.743004    37     1      
iter:   6  15:11:08  -2.06  -2.00  -570.621715    3      1      
iter:   7  15:13:59  -1.96  -2.59  -573.393392    3      1      
iter:   8  15:16:49  -2.58  -1.94  -570.836545    4      1      
iter:   9  15:19:38  -2.94  -2.34  -570.495479    3      1      
iter:  10  15:22:24  -3.25  -2.66  -570.485652    3      1      
iter:  11  15:25:10  -3.46  -2.73  -570.469581    3      1      
iter:  12  15:27:58  -3.61  -2.85  -570.428968    3      1      
iter:  13  15:30:44  -3.91  -3.11  -570.413421    3      1      
iter:  14  15:33:30  -4.13  -3.28  -570.409484    2      1      
iter:  15  15:36:16  -4.46  -3.40  -570.425459    2      1      
iter:  16  15:39:03  -4.24  -3.10  -570.444894    3      1      
iter:  17  15:41:48  -4.47  -2.96  -570.408511    3      1      
iter:  18  15:44:35  -4.88  -3.69  -570.408263    2      1      
iter:  19  15:47:20  -5.12  -3.63  -570.409106    2      1      
iter:  20  15:50:06  -5.43  -3.61  -570.408294    2      1      
iter:  21  15:52:54  -5.03  -3.68  -570.409787    3      1      
iter:  22  15:55:40  -5.23  -3.31  -570.407901    3      1      
iter:  23  15:58:27  -5.56  -3.69  -570.410046    3      1      
iter:  24  16:01:14  -5.85  -3.45  -570.407322    2      1      
iter:  25  16:04:01  -5.85  -3.73  -570.407381    2      1      
iter:  26  16:06:47  -6.20  -3.78  -570.407442    2      1      
iter:  27  16:09:34  -6.12  -3.77  -570.406265    2      1      
iter:  28  16:12:20  -5.83  -3.82  -570.406933    2      1      
iter:  29  16:15:07  -4.76  -3.68  -570.456643    3      1      
iter:  30  16:17:52  -4.76  -2.78  -570.407951    3      1      
iter:  31  16:20:42  -5.39  -3.68  -570.406977    2      1      
iter:  32  16:23:28  -5.97  -3.78  -570.406477    2      1      
iter:  33  16:26:12  -6.48  -3.83  -570.406282    2      1      
iter:  34  16:28:58  -6.61  -3.89  -570.406133    2      1      
iter:  35  16:31:43  -6.44  -3.93  -570.405461    2      1      
iter:  36  16:34:29  -5.91  -4.04  -570.404023    2      1      
iter:  37  16:37:15  -6.15  -3.79  -570.404846    2      1      
iter:  38  16:40:00  -6.34  -4.13  -570.405156    2      1      
iter:  39  16:42:45  -6.80  -4.25  -570.404815    2      1      
iter:  40  16:45:30  -7.07  -4.35  -570.404680    2      1      
iter:  41  16:48:17  -7.40  -4.43  -570.404854    2      1      

Converged after 41 iterations.

Dipole moment: (-45.166449, -28.876037, -0.089313) |e|*Ang

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

Kinetic:       +346.973862
Potential:     -474.411853
External:        +0.000000
XC:            -469.823575
Entropy (-ST):   -2.909364
Local:          +28.311393
--------------------------
Free energy:   -571.859536
Extrapolated:  -570.404854

Fermi level: -6.12411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16220    0.13202
  0   331     -6.12003    0.10885
  0   332     -6.10602    0.10109
  0   333     -6.08204    0.08808

  1   330     -6.20191    0.30455
  1   331     -6.17012    0.27246
  1   332     -6.15044    0.25131
  1   333     -6.12530    0.22354



Forces in eV/Ang:
  0 O    -0.00000    0.00484    1.73245
  1 Mn    0.00000   -0.05719   -2.42083
  2 Mn   -0.00000    0.00226    2.76633
  3 O    -0.92218   -0.00204   -1.01479
  4 O     0.92218   -0.00204   -1.01479
  5 O     0.00000   -0.02794    0.28900
  6 O     0.00000   -0.03735   -0.70129
  7 Mn   -0.00000    0.13676    0.13423
  8 Mn   -0.00000    0.09476   -0.53944
  9 O     0.04533   -0.07214   -0.04451
 10 O    -0.04533   -0.07214   -0.04451
 11 O    -0.00000    0.22437    0.26812
 12 O     0.00000   -0.04509    0.06811
 13 Mn    0.00000   -0.01603   -0.04347
 14 Mn   -0.00000    0.06050   -0.01868
 15 O    -0.04295   -0.01535    0.05944
 16 O     0.04295   -0.01535    0.05944
 17 O     0.00000   -0.02185    0.03950
 18 O    -0.00000    0.08004    0.07836
 19 Mn    0.00000   -0.05119    0.16568
 20 Mn    0.00000   -0.00929   -0.48600
 21 O    -0.13704    0.14333    0.07649
 22 O     0.13704    0.14333    0.07649
 23 O     0.00000   -0.05679   -0.09463
 24 O     0.00000   -0.01430    1.68404
 25 Mn   -0.00000    0.04650   -2.54096
 26 Mn    0.00000   -0.00062    2.76982
 27 O    -0.91981   -0.00076   -1.01847
 28 O     0.91981   -0.00076   -1.01847
 29 O    -0.00000    0.02330    0.44358
 30 O    -0.00000    0.04556   -0.69586
 31 Mn    0.00000   -0.00554    0.17317
 32 Mn    0.00000   -0.10495   -0.22625
 33 O     0.08606    0.03717   -0.09196
 34 O    -0.08606    0.03717   -0.09196
 35 O     0.00000   -0.23834    0.23891
 36 O     0.00000   -0.04927   -0.11867
 37 Mn   -0.00000    0.07428   -0.01831
 38 Mn    0.00000    0.00994    0.03549
 39 O     0.00233    0.01972   -0.04074
 40 O    -0.00233    0.01972   -0.04074
 41 O     0.00000   -0.04856    0.02616
 42 O     0.00000   -0.02583   -0.07745
 43 Mn    0.00000   -0.06100    0.01113
 44 Mn    0.00000   -0.00027    0.26537
 45 O    -0.03237   -0.15074    0.17880
 46 O     0.03237   -0.15074    0.17880
 47 O     0.00000   -0.06223    0.06219
 48 O    -0.00000    0.00733    1.65172
 49 Mn   -0.00000    0.00109   -2.42326
 50 Mn    0.00000   -0.00089    2.73126
 51 O    -0.91609    0.00248   -1.01388
 52 O     0.91609    0.00248   -1.01388
 53 O    -0.00000    0.00901    0.42382
 54 O     0.00000   -0.00553   -0.61493
 55 Mn    0.00000   -0.13797    0.18780
 56 Mn   -0.00000    0.05909    0.07031
 57 O     0.02392    0.04126    0.01300
 58 O    -0.02392    0.04126    0.01300
 59 O    -0.00000    0.03226    0.18756
 60 O    -0.00000    0.02566   -0.00584
 61 Mn    0.00000   -0.00561    0.02262
 62 Mn    0.00000   -0.13671   -0.02391
 63 O    -0.01260    0.00409   -0.07768
 64 O     0.01260    0.00409   -0.07768
 65 O     0.00000    0.00406    0.15172
 66 O     0.00000   -0.05508    0.04077
 67 Mn   -0.00000    0.14927    0.01634
 68 Mn    0.00000   -0.04612   -0.01046
 69 O    -0.00019    0.11942    0.02166
 70 O     0.00019    0.11942    0.02166
 71 O    -0.00000    0.04315   -0.04308
 72 N     0.00000   -0.17908   -0.02926
 73 N    -0.00000    0.00786    0.07535
 74 O     0.00000   -0.02843    0.02245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    1.995434   24.538144    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.481317   25.530241    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.348932   22.739194    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:57:21  -3.21   +inf  -572.933039    3      1      
iter:   2  17:00:10  -0.76  -1.96  -814.031694    3      1      
iter:   3  17:02:56  -1.84  -1.04  -624.565329    4      1      
iter:   4  17:05:43  -1.74  -1.41  -581.613009    3      1      
iter:   5  17:08:31  -1.93  -1.77  -572.616833    36     1      
iter:   6  17:11:17  -2.17  -2.02  -570.558621    3      1      
iter:   7  17:14:04  -2.09  -2.65  -572.496425    3      1      
iter:   8  17:16:51  -2.72  -2.01  -570.663930    3      1      
iter:   9  17:19:38  -3.07  -2.46  -570.463909    3      1      
iter:  10  17:22:24  -3.37  -2.74  -570.475779    3      1      
iter:  11  17:25:10  -3.51  -2.82  -570.451205    3      1      
iter:  12  17:27:59  -3.69  -2.95  -570.420880    3      1      
iter:  13  17:30:45  -4.01  -3.19  -570.412679    3      1      
iter:  14  17:33:32  -4.22  -3.34  -570.407653    2      1      
iter:  15  17:36:20  -4.55  -3.50  -570.440368    2      1      
iter:  16  17:39:06  -4.31  -2.96  -570.423958    3      1      
iter:  17  17:41:54  -4.69  -3.17  -570.408741    3      1      
iter:  18  17:44:42  -4.98  -3.65  -570.408768    2      1      
iter:  19  17:47:28  -5.23  -3.63  -570.409490    2      1      
iter:  20  17:50:15  -5.52  -3.54  -570.408528    2      1      
iter:  21  17:53:02  -4.90  -3.63  -570.416027    3      1      
iter:  22  17:55:49  -5.08  -3.11  -570.408270    3      1      
iter:  23  17:58:35  -5.52  -3.69  -570.409730    3      1      
iter:  24  18:01:22  -5.81  -3.47  -570.407542    2      1      
iter:  25  18:04:08  -5.88  -3.69  -570.407384    2      1      
iter:  26  18:06:52  -6.19  -3.80  -570.407613    2      1      
iter:  27  18:09:42  -5.61  -3.76  -570.405332    2      1      
iter:  28  18:12:27  -5.64  -3.62  -570.407438    2      1      
iter:  29  18:15:15  -5.47  -3.66  -570.408161    3      1      
iter:  30  18:18:01  -5.61  -3.47  -570.407582    2      1      
iter:  31  18:20:48  -5.91  -3.70  -570.406727    2      1      
iter:  32  18:23:35  -6.23  -3.83  -570.406264    2      1      
iter:  33  18:26:20  -6.11  -3.87  -570.405847    2      1      
iter:  34  18:29:06  -5.91  -3.83  -570.405350    2      1      
iter:  35  18:31:53  -5.96  -3.89  -570.405795    2      1      
iter:  36  18:34:38  -5.90  -3.94  -570.404964    2      1      
iter:  37  18:37:27  -6.17  -3.85  -570.406458    2      1      
iter:  38  18:40:12  -6.85  -3.78  -570.405527    2      1      
iter:  39  18:43:00  -7.06  -4.09  -570.405453    2      1      
iter:  40  18:45:46  -6.65  -4.05  -570.405194    2      1      
iter:  41  18:48:32  -6.70  -4.14  -570.405475    2      1      
iter:  42  18:51:19  -6.93  -4.11  -570.405486    2      1      
iter:  43  18:54:01  -6.00  -3.98  -570.405536    2      1      
iter:  44  18:56:37  -6.04  -3.53  -570.405369    2      1      
iter:  45  18:59:13  -6.63  -4.10  -570.405300    2      1      
iter:  46  19:01:48  -7.01  -4.13  -570.405387    2      1      
iter:  47  19:04:24  -6.70  -4.14  -570.404993    2      1      
iter:  48  19:07:00  -6.74  -4.21  -570.404920    2      1      
iter:  49  19:09:36  -6.62  -4.30  -570.404579    2      1      
iter:  50  19:12:11  -6.37  -4.21  -570.404768    2      1      
iter:  51  19:14:47  -6.33  -3.95  -570.404901    2      1      
iter:  52  19:17:23  -6.67  -4.07  -570.405246    2      1      
iter:  53  19:19:58  -7.23  -4.11  -570.404816    2      1      
iter:  54  19:22:34  -7.57  -4.45  -570.404833    2      1      

Converged after 54 iterations.

Dipole moment: (-45.166492, -28.876048, -0.089373) |e|*Ang

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

Kinetic:       +346.981800
Potential:     -474.433254
External:        +0.000000
XC:            -469.810365
Entropy (-ST):   -2.909239
Local:          +28.311605
--------------------------
Free energy:   -571.859452
Extrapolated:  -570.404833

Fermi level: -6.12395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16205    0.13202
  0   331     -6.11981    0.10881
  0   332     -6.10592    0.10112
  0   333     -6.08177    0.08802

  1   330     -6.20185    0.30465
  1   331     -6.16985    0.27234
  1   332     -6.15035    0.25139
  1   333     -6.12530    0.22371



Forces in eV/Ang:
  0 O    -0.00000    0.00500    1.73133
  1 Mn    0.00000   -0.05748   -2.42118
  2 Mn   -0.00000    0.00195    2.76616
  3 O    -0.92239   -0.00232   -1.01509
  4 O     0.92239   -0.00232   -1.01509
  5 O     0.00000   -0.02801    0.28831
  6 O     0.00000   -0.03739   -0.70045
  7 Mn   -0.00000    0.13676    0.13451
  8 Mn   -0.00000    0.09404   -0.53888
  9 O     0.04531   -0.07229   -0.04373
 10 O    -0.04531   -0.07229   -0.04373
 11 O    -0.00000    0.22399    0.26862
 12 O     0.00000   -0.04600    0.06917
 13 Mn    0.00000   -0.01445   -0.04395
 14 Mn   -0.00000    0.06041   -0.01791
 15 O    -0.04251   -0.01583    0.05951
 16 O     0.04251   -0.01583    0.05951
 17 O     0.00000   -0.02317    0.03911
 18 O    -0.00000    0.08025    0.07690
 19 Mn    0.00000   -0.05096    0.16436
 20 Mn    0.00000   -0.00918   -0.48726
 21 O    -0.13602    0.14288    0.07710
 22 O     0.13602    0.14288    0.07710
 23 O     0.00000   -0.05627   -0.09436
 24 O     0.00000   -0.01412    1.68291
 25 Mn   -0.00000    0.04676   -2.54158
 26 Mn    0.00000   -0.00023    2.76960
 27 O    -0.91985   -0.00066   -1.01872
 28 O     0.91985   -0.00066   -1.01872
 29 O    -0.00000    0.02349    0.44256
 30 O    -0.00000    0.04549   -0.69526
 31 Mn    0.00000   -0.00597    0.17331
 32 Mn    0.00000   -0.10466   -0.22559
 33 O     0.08597    0.03695   -0.09149
 34 O    -0.08597    0.03695   -0.09149
 35 O     0.00000   -0.23819    0.23933
 36 O     0.00000   -0.04886   -0.11804
 37 Mn   -0.00000    0.07347   -0.01780
 38 Mn    0.00000    0.00960    0.03619
 39 O     0.00197    0.01935   -0.04061
 40 O    -0.00197    0.01935   -0.04061
 41 O     0.00000   -0.04818    0.02615
 42 O     0.00000   -0.02593   -0.07893
 43 Mn    0.00000   -0.06107    0.01174
 44 Mn    0.00000    0.00105    0.27650
 45 O    -0.03209   -0.15080    0.17904
 46 O     0.03209   -0.15080    0.17904
 47 O     0.00000   -0.06271    0.06376
 48 O    -0.00000    0.00698    1.65060
 49 Mn   -0.00000    0.00110   -2.42436
 50 Mn    0.00000   -0.00096    2.73125
 51 O    -0.91624    0.00270   -1.01419
 52 O     0.91624    0.00270   -1.01419
 53 O    -0.00000    0.00888    0.42326
 54 O     0.00000   -0.00547   -0.61436
 55 Mn    0.00000   -0.13751    0.18790
 56 Mn   -0.00000    0.05961    0.07095
 57 O     0.02378    0.04161    0.01360
 58 O    -0.02378    0.04161    0.01360
 59 O    -0.00000    0.03246    0.18812
 60 O    -0.00000    0.02638   -0.00545
 61 Mn    0.00000   -0.00678    0.02287
 62 Mn    0.00000   -0.13548   -0.02324
 63 O    -0.01164    0.00454   -0.07769
 64 O     0.01164    0.00454   -0.07769
 65 O     0.00000    0.00493    0.15249
 66 O     0.00000   -0.05523    0.03950
 67 Mn   -0.00000    0.14927    0.01558
 68 Mn    0.00000   -0.04639   -0.01185
 69 O     0.00015    0.11999    0.02158
 70 O    -0.00015    0.11999    0.02158
 71 O    -0.00000    0.04297   -0.04416
 72 N     0.00000   -0.13348    0.06377
 73 N     0.00000   -0.01865   -0.02263
 74 O     0.00000   -0.02976    0.01012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    1.997117   24.540114    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.485803   25.529071    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.349771   22.739138    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:20:27  -3.22   +inf  -572.625307    3      1      
iter:   2  20:23:17  -0.81  -2.01  -788.077623    3      1      
iter:   3  20:26:05  -1.88  -1.06  -615.359234    3      1      
iter:   4  20:28:54  -1.84  -1.45  -579.815073    3      1      
iter:   5  20:31:40  -2.03  -1.80  -572.443189    36     1      
iter:   6  20:34:27  -2.27  -2.04  -570.583304    3      1      
iter:   7  20:37:14  -2.14  -2.60  -572.739910    3      1      
iter:   8  20:40:00  -2.77  -1.98  -570.658600    3      1      
iter:   9  20:42:46  -3.15  -2.47  -570.473015    3      1      
iter:  10  20:45:32  -3.46  -2.71  -570.487806    3      1      
iter:  11  20:48:18  -3.60  -2.79  -570.436896    3      1      
iter:  12  20:51:05  -3.76  -3.04  -570.426262    3      1      
iter:  13  20:53:52  -4.14  -3.13  -570.410898    3      1      
iter:  14  20:56:38  -4.36  -3.39  -570.406728    3      1      
iter:  15  20:59:26  -4.65  -3.66  -570.411907    2      1      
iter:  16  21:02:13  -4.52  -3.46  -570.412090    3      1      
iter:  17  21:05:01  -4.91  -3.29  -570.407693    3      1      
iter:  18  21:07:46  -5.21  -3.70  -570.407232    2      1      
iter:  19  21:10:33  -5.30  -3.73  -570.413857    2      1      
iter:  20  21:13:19  -5.57  -3.26  -570.408212    2      1      
iter:  21  21:16:05  -5.46  -3.61  -570.406180    2      1      
iter:  22  21:18:51  -5.63  -3.76  -570.409010    2      1      
iter:  23  21:21:39  -5.63  -3.54  -570.408040    2      1      
iter:  24  21:24:24  -5.81  -3.57  -570.407002    3      1      
iter:  25  21:27:10  -5.02  -3.71  -570.417655    2      1      
iter:  26  21:29:56  -5.11  -3.08  -570.407697    2      1      
iter:  27  21:32:44  -5.78  -3.58  -570.406909    2      1      
iter:  28  21:35:30  -6.12  -3.69  -570.406350    2      1      
iter:  29  21:38:17  -6.28  -3.74  -570.406853    2      1      
iter:  30  21:41:03  -6.40  -3.69  -570.406574    2      1      
iter:  31  21:43:50  -5.90  -3.70  -570.404625    2      1      
iter:  32  21:46:36  -5.31  -3.90  -570.408132    3      1      
iter:  33  21:49:23  -5.54  -3.42  -570.406296    2      1      
iter:  34  21:52:10  -6.17  -3.72  -570.405311    2      1      
iter:  35  21:54:59  -6.23  -3.93  -570.405272    2      1      
iter:  36  21:57:47  -6.50  -3.86  -570.405144    2      1      
iter:  37  22:00:32  -6.85  -4.02  -570.404962    2      1      
iter:  38  22:03:20  -6.66  -4.06  -570.404260    2      1      
iter:  39  22:06:07  -6.39  -4.33  -570.403974    2      1      
iter:  40  22:08:48  -6.66  -4.15  -570.404170    2      1      
iter:  41  22:11:24  -6.95  -4.32  -570.404297    2      1      
iter:  42  22:14:00  -7.13  -4.40  -570.404330    2      1      
iter:  43  22:16:35  -7.72  -4.38  -570.404189    2      1      

Converged after 43 iterations.

Dipole moment: (-45.166232, -28.874606, -0.093129) |e|*Ang

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

Kinetic:       +346.980277
Potential:     -474.402427
External:        +0.000000
XC:            -469.840228
Entropy (-ST):   -2.909854
Local:          +28.313116
--------------------------
Free energy:   -571.859116
Extrapolated:  -570.404189

Fermi level: -6.12702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16504    0.13198
  0   331     -6.12268    0.10870
  0   332     -6.10893    0.10109
  0   333     -6.08472    0.08795

  1   330     -6.20491    0.30464
  1   331     -6.17288    0.27230
  1   332     -6.15360    0.25158
  1   333     -6.12858    0.22395



Forces in eV/Ang:
  0 O    -0.00000    0.00474    1.73436
  1 Mn    0.00000   -0.05761   -2.41706
  2 Mn   -0.00000    0.00195    2.76689
  3 O    -0.92193   -0.00223   -1.01406
  4 O     0.92193   -0.00223   -1.01406
  5 O     0.00000   -0.02803    0.28980
  6 O     0.00000   -0.03745   -0.70063
  7 Mn   -0.00000    0.13672    0.13459
  8 Mn   -0.00000    0.09453   -0.53834
  9 O     0.04521   -0.07229   -0.04359
 10 O    -0.04521   -0.07229   -0.04359
 11 O    -0.00000    0.22392    0.26913
 12 O     0.00000   -0.04466    0.06976
 13 Mn    0.00000   -0.01445   -0.04341
 14 Mn   -0.00000    0.05960   -0.01707
 15 O    -0.04269   -0.01641    0.05993
 16 O     0.04269   -0.01641    0.05993
 17 O     0.00000   -0.02216    0.04000
 18 O    -0.00000    0.07925    0.07693
 19 Mn    0.00000   -0.05044    0.16680
 20 Mn    0.00000   -0.01162   -0.49040
 21 O    -0.13640    0.14301    0.07609
 22 O     0.13640    0.14301    0.07609
 23 O     0.00000   -0.05632   -0.09974
 24 O     0.00000   -0.01400    1.68580
 25 Mn   -0.00000    0.04667   -2.53672
 26 Mn    0.00000   -0.00037    2.77037
 27 O    -0.91946   -0.00077   -1.01768
 28 O     0.91946   -0.00077   -1.01768
 29 O    -0.00000    0.02338    0.44424
 30 O    -0.00000    0.04558   -0.69525
 31 Mn    0.00000   -0.00571    0.17362
 32 Mn    0.00000   -0.10496   -0.22486
 33 O     0.08592    0.03710   -0.09110
 34 O    -0.08592    0.03710   -0.09110
 35 O     0.00000   -0.23804    0.23969
 36 O     0.00000   -0.04849   -0.11806
 37 Mn   -0.00000    0.07593   -0.01674
 38 Mn    0.00000    0.01018    0.03687
 39 O     0.00243    0.01951   -0.03961
 40 O    -0.00243    0.01951   -0.03961
 41 O     0.00000   -0.04692    0.02696
 42 O     0.00000   -0.02561   -0.07891
 43 Mn    0.00000   -0.06101    0.01370
 44 Mn   -0.00000    0.00352    0.27628
 45 O    -0.03351   -0.15069    0.18032
 46 O     0.03351   -0.15069    0.18032
 47 O     0.00000   -0.06225    0.05719
 48 O    -0.00000    0.00711    1.65323
 49 Mn   -0.00000    0.00127   -2.41966
 50 Mn    0.00000   -0.00084    2.73185
 51 O    -0.91574    0.00271   -1.01314
 52 O     0.91574    0.00271   -1.01314
 53 O    -0.00000    0.00894    0.42484
 54 O     0.00000   -0.00550   -0.61447
 55 Mn    0.00000   -0.13772    0.18816
 56 Mn   -0.00000    0.05913    0.07136
 57 O     0.02373    0.04149    0.01386
 58 O    -0.02373    0.04149    0.01386
 59 O    -0.00000    0.03240    0.18858
 60 O    -0.00000    0.02546   -0.00389
 61 Mn    0.00000   -0.01061    0.02366
 62 Mn    0.00000   -0.13532   -0.02254
 63 O    -0.01250    0.00539   -0.07669
 64 O     0.01250    0.00539   -0.07669
 65 O     0.00000    0.00474    0.15180
 66 O     0.00000   -0.05521    0.03963
 67 Mn   -0.00000    0.14821    0.01906
 68 Mn    0.00000   -0.04530   -0.01219
 69 O     0.00021    0.12025    0.02020
 70 O    -0.00021    0.12025    0.02020
 71 O    -0.00000    0.04228   -0.04387
 72 N     0.00000   -0.22840   -0.10183
 73 N    -0.00000    0.08512    0.19696
 74 O     0.00000   -0.03085    0.00315

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    2.009604   24.553495    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.524923   25.523654    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.356873   22.738460    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:22:53  -2.24   +inf  -570.944711    4      1      
iter:   2  22:25:41  -1.58  -2.28  -641.996321    3      1      
iter:   3  22:28:27  -2.11  -1.35  -573.268041    3      1      
iter:   4  22:31:15  -2.48  -1.99  -570.774351    3      1      
iter:   5  22:34:01  -2.72  -2.48  -570.455937    3      1      
iter:   6  22:36:48  -3.04  -2.81  -570.425399    3      1      
iter:   7  22:39:35  -3.40  -2.92  -570.424642    3      1      
iter:   8  22:42:22  -3.69  -2.99  -570.406794    3      1      
iter:   9  22:45:09  -3.93  -3.28  -570.408374    2      1      
iter:  10  22:47:56  -4.08  -3.33  -570.411152    3      1      
iter:  11  22:50:42  -4.36  -3.21  -570.403849    3      1      
iter:  12  22:53:31  -4.33  -3.53  -570.403542    3      1      
iter:  13  22:56:19  -4.33  -3.38  -570.410601    2      1      
iter:  14  22:59:06  -4.44  -3.30  -570.415210    3      1      
iter:  15  23:01:54  -4.39  -3.17  -570.415205    3      1      
iter:  16  23:04:40  -4.63  -3.05  -570.404024    3      1      
iter:  17  23:07:28  -4.91  -3.37  -570.405769    3      1      
iter:  18  23:10:15  -5.36  -3.35  -570.402221    2      1      
iter:  19  23:13:02  -5.42  -3.70  -570.402936    2      1      
iter:  20  23:15:49  -5.30  -3.56  -570.401090    2      1      
iter:  21  23:18:38  -5.14  -3.57  -570.402634    3      1      
iter:  22  23:21:24  -5.14  -3.53  -570.409483    3      1      
iter:  23  23:24:11  -4.80  -3.21  -570.416111    2      1      
iter:  24  23:26:58  -4.98  -3.05  -570.402792    3      1      
iter:  25  23:29:45  -5.50  -3.61  -570.400595    3      1      
iter:  26  23:32:32  -5.88  -3.78  -570.401494    2      1      
iter:  27  23:35:19  -5.94  -3.74  -570.401257    2      1      
iter:  28  23:38:08  -5.39  -3.70  -570.402939    3      1      
iter:  29  23:40:54  -5.21  -3.35  -570.406614    3      1      
iter:  30  23:43:42  -5.31  -3.29  -570.400929    3      1      
iter:  31  23:46:29  -5.40  -3.50  -570.401590    3      1      
iter:  32  23:49:15  -5.74  -3.75  -570.399980    2      1      
iter:  33  23:52:02  -6.24  -3.95  -570.399760    2      1      
iter:  34  23:54:53  -6.16  -4.02  -570.401331    2      1      
iter:  35  23:57:41  -6.21  -3.70  -570.399987    2      1      
iter:  36  00:00:27  -5.88  -3.80  -570.401705    3      1      
iter:  37  00:03:15  -5.79  -3.66  -570.400462    3      1      
iter:  38  00:06:01  -5.72  -3.73  -570.400654    2      1      
iter:  39  00:08:50  -5.91  -3.91  -570.401005    2      1      
iter:  40  00:11:37  -6.04  -3.77  -570.399639    2      1      
iter:  41  00:14:24  -6.38  -3.80  -570.400407    2      1      
iter:  42  00:17:10  -6.28  -3.90  -570.399858    2      1      
iter:  43  00:19:58  -6.33  -3.89  -570.400087    2      1      
iter:  44  00:22:47  -6.27  -4.09  -570.400111    2      1      
iter:  45  00:25:33  -6.00  -4.00  -570.399713    2      1      
iter:  46  00:28:20  -5.90  -3.88  -570.402208    2      1      
iter:  47  00:31:08  -6.12  -3.59  -570.399730    2      1      
iter:  48  00:33:56  -6.13  -3.89  -570.400111    2      1      
iter:  49  00:36:42  -6.51  -3.99  -570.399802    2      1      
iter:  50  00:39:28  -7.00  -4.23  -570.399694    2      1      
iter:  51  00:42:14  -6.45  -4.32  -570.400449    2      1      
iter:  52  00:45:00  -6.20  -3.94  -570.399577    2      1      
iter:  53  00:47:50  -6.22  -3.77  -570.400484    2      1      
iter:  54  00:50:40  -6.13  -3.90  -570.400395    2      1      
iter:  55  00:53:25  -6.31  -3.86  -570.399910    2      1      
iter:  56  00:56:11  -6.86  -4.18  -570.399991    2      1      
iter:  57  00:58:57  -6.90  -4.20  -570.399675    2      1      
iter:  58  01:01:44  -7.03  -4.37  -570.400189    2      1      
iter:  59  01:04:28  -6.69  -4.10  -570.399525    2      1      
iter:  60  01:07:13  -6.29  -4.13  -570.399939    2      1      
iter:  61  01:10:00  -6.26  -3.87  -570.400021    2      1      
iter:  62  01:12:44  -6.53  -4.00  -570.399617    2      1      
iter:  63  01:15:33  -6.73  -4.16  -570.399886    2      1      
iter:  64  01:18:18  -7.42  -4.35  -570.399595    2      1      

Converged after 64 iterations.

Dipole moment: (-45.166270, -28.872458, -0.096766) |e|*Ang

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

Kinetic:       +347.867857
Potential:     -475.117258
External:        +0.000000
XC:            -470.010236
Entropy (-ST):   -2.909750
Local:          +28.314917
--------------------------
Free energy:   -571.854470
Extrapolated:  -570.399595

Fermi level: -6.12926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16719    0.13194
  0   331     -6.12460    0.10852
  0   332     -6.11117    0.10109
  0   333     -6.08663    0.08778

  1   330     -6.20728    0.30477
  1   331     -6.17497    0.27215
  1   332     -6.15610    0.25186
  1   333     -6.13095    0.22409



Forces in eV/Ang:
  0 O    -0.00000    0.00478    1.73233
  1 Mn    0.00000   -0.05717   -2.41225
  2 Mn   -0.00000    0.00227    2.76878
  3 O    -0.92360   -0.00190   -1.01353
  4 O     0.92360   -0.00190   -1.01353
  5 O     0.00000   -0.02803    0.29164
  6 O     0.00000   -0.03751   -0.69913
  7 Mn   -0.00000    0.13648    0.13492
  8 Mn   -0.00000    0.09463   -0.53732
  9 O     0.04427   -0.07250   -0.04242
 10 O    -0.04427   -0.07250   -0.04242
 11 O    -0.00000    0.22370    0.26940
 12 O     0.00000   -0.04445    0.07033
 13 Mn    0.00000   -0.01217   -0.04364
 14 Mn   -0.00000    0.05986   -0.01611
 15 O    -0.04157   -0.01662    0.06002
 16 O     0.04157   -0.01662    0.06002
 17 O     0.00000   -0.02326    0.04133
 18 O    -0.00000    0.07936    0.07511
 19 Mn    0.00000   -0.05014    0.17354
 20 Mn    0.00000   -0.01590   -0.49549
 21 O    -0.13479    0.14229    0.07845
 22 O     0.13479    0.14229    0.07845
 23 O     0.00000   -0.05688   -0.09913
 24 O     0.00000   -0.01436    1.68378
 25 Mn   -0.00000    0.04649   -2.53201
 26 Mn    0.00000   -0.00078    2.77228
 27 O    -0.92128   -0.00089   -1.01715
 28 O     0.92128   -0.00089   -1.01715
 29 O    -0.00000    0.02325    0.44624
 30 O    -0.00000    0.04567   -0.69358
 31 Mn    0.00000   -0.00538    0.17393
 32 Mn    0.00000   -0.10485   -0.22356
 33 O     0.08507    0.03729   -0.08991
 34 O    -0.08507    0.03729   -0.08991
 35 O     0.00000   -0.23770    0.23984
 36 O     0.00000   -0.04790   -0.11840
 37 Mn   -0.00000    0.07633   -0.01619
 38 Mn    0.00000    0.00964    0.03808
 39 O     0.00293    0.01963   -0.03935
 40 O    -0.00293    0.01963   -0.03935
 41 O     0.00000   -0.04543    0.02799
 42 O     0.00000   -0.02580   -0.08115
 43 Mn    0.00000   -0.06122    0.01616
 44 Mn   -0.00000    0.01950    0.26327
 45 O    -0.03663   -0.14924    0.19033
 46 O     0.03663   -0.14924    0.19033
 47 O     0.00000   -0.06202    0.05941
 48 O    -0.00000    0.00745    1.65138
 49 Mn   -0.00000    0.00101   -2.41415
 50 Mn    0.00000   -0.00076    2.73359
 51 O    -0.91747    0.00250   -1.01255
 52 O     0.91747    0.00250   -1.01255
 53 O    -0.00000    0.00918    0.42694
 54 O     0.00000   -0.00555   -0.61262
 55 Mn    0.00000   -0.13779    0.18860
 56 Mn   -0.00000    0.05871    0.07235
 57 O     0.02283    0.04152    0.01514
 58 O    -0.02283    0.04152    0.01514
 59 O    -0.00000    0.03226    0.18875
 60 O    -0.00000    0.02551   -0.00375
 61 Mn    0.00000   -0.01570    0.02483
 62 Mn    0.00000   -0.13490   -0.02154
 63 O    -0.01103    0.00577   -0.07641
 64 O     0.01103    0.00577   -0.07641
 65 O     0.00000    0.00625    0.15305
 66 O     0.00000   -0.05500    0.03810
 67 Mn   -0.00000    0.14851    0.02387
 68 Mn    0.00000   -0.04664   -0.01433
 69 O     0.00570    0.12475    0.01162
 70 O    -0.00570    0.12475    0.01162
 71 O    -0.00000    0.04264   -0.04300
 72 N     0.00000   -0.48580   -0.70375
 73 N    -0.00000    0.40464    0.73930
 74 O     0.00000   -0.05669    0.01796

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    2.006973   24.550021    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.519406   25.524913    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.355122   22.738940    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:29:17  -3.40   +inf  -571.351520    3      1      
iter:   2  02:32:11  -1.28  -2.21  -664.911641    3      1      
iter:   3  02:35:03  -2.00  -1.33  -576.882966    3      1      
iter:   4  02:37:56  -2.35  -1.84  -571.107603    4      1      
iter:   5  02:40:47  -2.52  -2.24  -570.532026    3      1      
iter:   6  02:43:39  -2.94  -2.67  -570.435156    3      1      
iter:   7  02:46:28  -3.26  -2.96  -570.448306    3      1      
iter:   8  02:49:16  -3.69  -2.88  -570.410825    3      1      
iter:   9  02:52:03  -3.91  -3.35  -570.409667    2      1      
iter:  10  02:54:50  -4.26  -3.31  -570.406436    2      1      
iter:  11  02:57:36  -4.25  -3.41  -570.416694    3      1      
iter:  12  03:00:22  -4.55  -3.17  -570.405479    3      1      
iter:  13  03:03:10  -4.59  -3.34  -570.410081    2      1      
iter:  14  03:05:56  -4.91  -3.41  -570.402882    2      1      
iter:  15  03:08:45  -5.31  -3.66  -570.403695    2      1      
iter:  16  03:11:31  -5.45  -3.58  -570.402658    2      1      
iter:  17  03:14:19  -5.21  -3.79  -570.404859    3      1      
iter:  18  03:17:05  -5.12  -3.36  -570.406628    3      1      
iter:  19  03:19:53  -5.33  -3.51  -570.403781    3      1      
iter:  20  03:22:38  -5.84  -3.61  -570.402506    2      1      
iter:  21  03:25:25  -6.18  -3.66  -570.402151    2      1      
iter:  22  03:28:12  -6.40  -3.96  -570.402353    2      1      
iter:  23  03:30:59  -6.10  -3.74  -570.402342    2      1      
iter:  24  03:33:46  -5.93  -3.74  -570.403294    3      1      
iter:  25  03:36:34  -5.98  -3.85  -570.401882    2      1      
iter:  26  03:39:19  -5.49  -3.89  -570.408392    2      1      
iter:  27  03:42:07  -5.48  -3.39  -570.402170    3      1      
iter:  28  03:44:54  -6.21  -3.68  -570.402005    2      1      
iter:  29  03:47:43  -6.48  -3.99  -570.402077    2      1      
iter:  30  03:50:30  -6.58  -3.97  -570.401694    2      1      
iter:  31  03:53:17  -6.60  -3.87  -570.401969    2      1      
iter:  32  03:56:03  -6.14  -4.07  -570.402265    2      1      
iter:  33  03:58:50  -5.35  -3.75  -570.412686    3      1      
iter:  34  04:01:36  -5.37  -3.21  -570.401727    3      1      
iter:  35  04:04:22  -6.15  -4.05  -570.401575    2      1      
iter:  36  04:07:09  -6.35  -4.13  -570.402074    2      1      
iter:  37  04:09:54  -6.83  -4.09  -570.401702    2      1      
iter:  38  04:12:33  -7.34  -4.17  -570.401681    2      1      
iter:  39  04:15:09  -6.79  -4.32  -570.401646    2      1      
iter:  40  04:17:45  -6.33  -4.28  -570.402422    2      1      
iter:  41  04:20:21  -6.32  -4.06  -570.401706    2      1      
iter:  42  04:22:57  -6.65  -4.12  -570.401493    2      1      
iter:  43  04:25:33  -6.17  -4.30  -570.404257    2      1      
iter:  44  04:28:09  -6.26  -3.59  -570.401678    2      1      
iter:  45  04:30:44  -7.00  -4.47  -570.401747    2      1      
iter:  46  04:33:20  -7.48  -4.68  -570.401685    2      1      

Converged after 46 iterations.

Dipole moment: (-45.166154, -28.876379, -0.089016) |e|*Ang

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

Kinetic:       +347.346839
Potential:     -474.702994
External:        +0.000000
XC:            -469.903216
Entropy (-ST):   -2.909667
Local:          +28.312520
--------------------------
Free energy:   -571.856518
Extrapolated:  -570.401685

Fermi level: -6.12237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16023    0.13190
  0   331     -6.11782    0.10859
  0   332     -6.10424    0.10107
  0   333     -6.07975    0.08778

  1   330     -6.20027    0.30465
  1   331     -6.16807    0.27213
  1   332     -6.14903    0.25167
  1   333     -6.12412    0.22417



Forces in eV/Ang:
  0 O    -0.00000    0.00453    1.73198
  1 Mn    0.00000   -0.05765   -2.41654
  2 Mn   -0.00000    0.00190    2.76688
  3 O    -0.92248   -0.00229   -1.01278
  4 O     0.92248   -0.00229   -1.01278
  5 O     0.00000   -0.02812    0.28954
  6 O     0.00000   -0.03757   -0.69886
  7 Mn   -0.00000    0.13635    0.13420
  8 Mn   -0.00000    0.09449   -0.53709
  9 O     0.04430   -0.07250   -0.04271
 10 O    -0.04430   -0.07250   -0.04271
 11 O    -0.00000    0.22382    0.26901
 12 O     0.00000   -0.04477    0.06920
 13 Mn    0.00000   -0.01386   -0.04322
 14 Mn   -0.00000    0.05961   -0.01637
 15 O    -0.04155   -0.01608    0.06011
 16 O     0.04155   -0.01608    0.06011
 17 O     0.00000   -0.02276    0.04075
 18 O    -0.00000    0.07948    0.07552
 19 Mn    0.00000   -0.05016    0.17822
 20 Mn    0.00000   -0.01590   -0.49205
 21 O    -0.13513    0.14264    0.08123
 22 O     0.13513    0.14264    0.08123
 23 O     0.00000   -0.05644   -0.09042
 24 O     0.00000   -0.01391    1.68342
 25 Mn   -0.00000    0.04659   -2.53576
 26 Mn    0.00000   -0.00025    2.77034
 27 O    -0.92011   -0.00077   -1.01638
 28 O     0.92011   -0.00077   -1.01638
 29 O    -0.00000    0.02342    0.44407
 30 O    -0.00000    0.04578   -0.69343
 31 Mn    0.00000   -0.00542    0.17320
 32 Mn    0.00000   -0.10467   -0.22339
 33 O     0.08508    0.03725   -0.09022
 34 O    -0.08508    0.03725   -0.09022
 35 O     0.00000   -0.23792    0.23944
 36 O     0.00000   -0.04868   -0.11933
 37 Mn   -0.00000    0.07523   -0.01693
 38 Mn    0.00000    0.01020    0.03764
 39 O     0.00282    0.01953   -0.03914
 40 O    -0.00282    0.01953   -0.03914
 41 O     0.00000   -0.04760    0.02779
 42 O     0.00000   -0.02591   -0.08045
 43 Mn    0.00000   -0.06121    0.02043
 44 Mn   -0.00000    0.01853    0.27860
 45 O    -0.03614   -0.15097    0.19112
 46 O     0.03614   -0.15097    0.19112
 47 O     0.00000   -0.06272    0.06486
 48 O    -0.00000    0.00724    1.65090
 49 Mn   -0.00000    0.00140   -2.41890
 50 Mn    0.00000   -0.00092    2.73178
 51 O    -0.91636    0.00276   -1.01180
 52 O     0.91636    0.00276   -1.01180
 53 O    -0.00000    0.00903    0.42459
 54 O     0.00000   -0.00559   -0.61282
 55 Mn    0.00000   -0.13766    0.18784
 56 Mn   -0.00000    0.05890    0.07261
 57 O     0.02289    0.04155    0.01467
 58 O    -0.02289    0.04155    0.01467
 59 O    -0.00000    0.03233    0.18825
 60 O    -0.00000    0.02550   -0.00517
 61 Mn    0.00000   -0.01095    0.02391
 62 Mn    0.00000   -0.13545   -0.02164
 63 O    -0.01116    0.00521   -0.07640
 64 O     0.01116    0.00521   -0.07640
 65 O     0.00000    0.00636    0.15343
 66 O     0.00000   -0.05463    0.03821
 67 Mn   -0.00000    0.14790    0.02685
 68 Mn    0.00000   -0.04596   -0.01197
 69 O     0.00451    0.12517    0.01627
 70 O    -0.00451    0.12517    0.01627
 71 O    -0.00000    0.04340   -0.03674
 72 N     0.00000   -0.29344   -0.31055
 73 N    -0.00000    0.17876    0.42515
 74 O     0.00000   -0.07532    0.02006

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    2.007210   24.549890    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.521568   25.527033    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.353478   22.739814    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:36:45  -3.89   +inf  -570.739414    3      1      
iter:   2  05:39:38  -1.91  -2.43  -613.960167    3      1      
iter:   3  05:42:30  -2.35  -1.46  -571.543086    3      1      
iter:   4  05:45:20  -2.74  -2.22  -570.445416    3      1      
iter:   5  05:48:10  -3.17  -2.93  -570.428772    3      1      
iter:   6  05:50:58  -3.60  -3.03  -570.414687    3      1      
iter:   7  05:53:44  -3.99  -3.22  -570.405799    3      1      
iter:   8  05:56:31  -4.30  -3.46  -570.407742    2      1      
iter:   9  05:59:18  -4.46  -3.32  -570.404506    2      1      
iter:  10  06:02:04  -4.65  -3.65  -570.405346    3      1      
iter:  11  06:04:51  -4.83  -3.49  -570.405226    3      1      
iter:  12  06:07:37  -5.01  -3.33  -570.402747    2      1      
iter:  13  06:10:24  -5.11  -3.83  -570.402929    2      1      
iter:  14  06:13:11  -5.36  -4.08  -570.402815    2      1      
iter:  15  06:15:57  -5.73  -4.02  -570.402654    2      1      
iter:  16  06:18:46  -5.75  -3.91  -570.402713    2      1      
iter:  17  06:21:32  -5.85  -4.14  -570.402296    3      1      
iter:  18  06:24:21  -5.87  -4.16  -570.403276    2      1      
iter:  19  06:27:08  -6.18  -4.05  -570.402247    2      1      
iter:  20  06:29:54  -6.45  -4.21  -570.402399    2      1      
iter:  21  06:32:40  -6.23  -4.36  -570.403092    2      1      
iter:  22  06:35:27  -6.54  -3.84  -570.402353    2      1      
iter:  23  06:38:14  -6.83  -4.64  -570.402544    2      1      
iter:  24  06:41:00  -7.11  -4.47  -570.402286    2      1      
iter:  25  06:43:47  -7.24  -4.57  -570.402436    2      1      
iter:  26  06:46:34  -7.16  -4.54  -570.402448    2      1      
iter:  27  06:49:21  -6.87  -4.47  -570.402251    2      1      
iter:  28  06:52:11  -7.02  -3.99  -570.402445    2      1      
iter:  29  06:54:59  -7.37  -4.62  -570.402361    2      1      
iter:  30  06:57:45  -7.65  -4.62  -570.402496    2      1      

Converged after 30 iterations.

Dipole moment: (-45.166252, -28.876657, -0.087760) |e|*Ang

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

Kinetic:       +346.734631
Potential:     -474.205931
External:        +0.000000
XC:            -469.788902
Entropy (-ST):   -2.909540
Local:          +28.312476
--------------------------
Free energy:   -571.857266
Extrapolated:  -570.402496

Fermi level: -6.12195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16002    0.13201
  0   331     -6.11768    0.10874
  0   332     -6.10382    0.10106
  0   333     -6.07954    0.08789

  1   330     -6.20001    0.30480
  1   331     -6.16775    0.27223
  1   332     -6.14855    0.25160
  1   333     -6.12337    0.22380



Forces in eV/Ang:
  0 O    -0.00000    0.00588    1.72870
  1 Mn    0.00000   -0.05607   -2.42155
  2 Mn   -0.00000    0.00301    2.76760
  3 O    -0.92296   -0.00137   -1.01467
  4 O     0.92296   -0.00137   -1.01467
  5 O     0.00000   -0.02713    0.28855
  6 O     0.00000   -0.03750   -0.70062
  7 Mn   -0.00000    0.13686    0.13393
  8 Mn   -0.00000    0.09520   -0.53791
  9 O     0.04392   -0.07196   -0.04348
 10 O    -0.04392   -0.07196   -0.04348
 11 O    -0.00000    0.22402    0.26907
 12 O     0.00000   -0.04477    0.06889
 13 Mn    0.00000   -0.01485   -0.04339
 14 Mn   -0.00000    0.05963   -0.01736
 15 O    -0.04146   -0.01576    0.05981
 16 O     0.04146   -0.01576    0.05981
 17 O     0.00000   -0.02264    0.03873
 18 O    -0.00000    0.07975    0.07571
 19 Mn    0.00000   -0.05025    0.17329
 20 Mn    0.00000   -0.01243   -0.48893
 21 O    -0.13491    0.14307    0.08049
 22 O     0.13491    0.14307    0.08049
 23 O     0.00000   -0.05581   -0.08933
 24 O     0.00000   -0.01562    1.68008
 25 Mn   -0.00000    0.04619   -2.54330
 26 Mn    0.00000   -0.00162    2.77104
 27 O    -0.92052   -0.00093   -1.01814
 28 O     0.92052   -0.00093   -1.01814
 29 O    -0.00000    0.02236    0.44301
 30 O    -0.00000    0.04569   -0.69501
 31 Mn    0.00000   -0.00554    0.17295
 32 Mn    0.00000   -0.10550   -0.22424
 33 O     0.08478    0.03716   -0.09096
 34 O    -0.08478    0.03716   -0.09096
 35 O     0.00000   -0.23810    0.23953
 36 O     0.00000   -0.04886   -0.11961
 37 Mn   -0.00000    0.07518   -0.01743
 38 Mn    0.00000    0.01068    0.03701
 39 O     0.00344    0.01976   -0.03932
 40 O    -0.00344    0.01976   -0.03932
 41 O     0.00000   -0.04780    0.02766
 42 O     0.00000   -0.02619   -0.08084
 43 Mn    0.00000   -0.06006    0.01916
 44 Mn   -0.00000    0.01602    0.30873
 45 O    -0.03542   -0.15049    0.18940
 46 O     0.03542   -0.15049    0.18940
 47 O     0.00000   -0.06312    0.06550
 48 O    -0.00000    0.00755    1.64807
 49 Mn    0.00000    0.00024   -2.42345
 50 Mn    0.00000   -0.00068    2.73221
 51 O    -0.91686    0.00203   -1.01371
 52 O     0.91686    0.00203   -1.01371
 53 O    -0.00000    0.00912    0.42323
 54 O     0.00000   -0.00554   -0.61374
 55 Mn    0.00000   -0.13806    0.18752
 56 Mn   -0.00000    0.05919    0.07166
 57 O     0.02247    0.04111    0.01405
 58 O    -0.02247    0.04111    0.01405
 59 O    -0.00000    0.03230    0.18845
 60 O    -0.00000    0.02536   -0.00562
 61 Mn    0.00000   -0.00943    0.02358
 62 Mn    0.00000   -0.13608   -0.02214
 63 O    -0.01090    0.00489   -0.07635
 64 O     0.01090    0.00489   -0.07635
 65 O     0.00000    0.00672    0.15164
 66 O     0.00000   -0.05537    0.03814
 67 Mn   -0.00000    0.14745    0.02446
 68 Mn    0.00000   -0.04794   -0.00924
 69 O     0.00319    0.12300    0.01858
 70 O    -0.00319    0.12300    0.01858
 71 O    -0.00000    0.04285   -0.03606
 72 N     0.00000   -0.12239    0.04448
 73 N     0.00000   -0.01032    0.05523
 74 O     0.00000   -0.06721   -0.01159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    2.012645   24.555240    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.539693   25.525997    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.354635   22.739990    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:15:27  -2.91   +inf  -570.978267    3      1      
iter:   2  08:18:22  -1.72  -2.29  -630.623132    36     1      
iter:   3  08:21:12  -2.20  -1.35  -577.789243    4      1      
iter:   4  08:24:04  -2.39  -1.84  -571.100450    38     1      
iter:   5  08:26:53  -2.67  -2.30  -570.411027    3      1      
iter:   6  08:29:41  -3.14  -3.18  -570.404847    3      1      
iter:   7  08:32:26  -3.39  -3.41  -570.404801    3      1      
iter:   8  08:35:14  -3.68  -3.35  -570.403867    2      1      
iter:   9  08:38:01  -3.89  -3.60  -570.404637    3      1      
iter:  10  08:40:47  -4.24  -3.41  -570.432148    2      1      
iter:  11  08:43:34  -4.28  -3.01  -570.403459    3      1      
iter:  12  08:46:22  -4.60  -3.74  -570.403669    3      1      
iter:  13  08:49:08  -4.72  -3.74  -570.404359    2      1      
iter:  14  08:51:57  -4.79  -3.84  -570.403394    2      1      
iter:  15  08:54:44  -4.74  -3.82  -570.413005    3      1      
iter:  16  08:57:31  -4.84  -3.18  -570.405780    3      1      
iter:  17  09:00:18  -5.18  -3.29  -570.404894    2      1      
iter:  18  09:03:05  -5.43  -3.57  -570.403488    3      1      
iter:  19  09:05:53  -5.73  -3.92  -570.402958    2      1      
iter:  20  09:08:40  -5.87  -4.11  -570.402872    2      1      
iter:  21  09:11:28  -5.78  -4.03  -570.403197    2      1      
iter:  22  09:14:13  -5.70  -3.79  -570.405100    2      1      
iter:  23  09:17:01  -5.70  -3.60  -570.402659    2      1      
iter:  24  09:19:48  -5.75  -3.68  -570.402559    3      1      
iter:  25  09:22:34  -5.99  -3.89  -570.402619    2      1      
iter:  26  09:25:21  -6.43  -4.07  -570.402598    2      1      
iter:  27  09:28:09  -6.58  -4.30  -570.402802    2      1      
iter:  28  09:30:56  -6.64  -4.06  -570.402201    2      1      
iter:  29  09:33:41  -6.40  -3.96  -570.402924    2      1      
iter:  30  09:36:33  -6.23  -3.99  -570.402821    2      1      
iter:  31  09:39:21  -6.18  -3.98  -570.402590    2      1      
iter:  32  09:42:07  -6.34  -4.13  -570.402509    2      1      
iter:  33  09:44:55  -6.56  -4.09  -570.402256    2      1      
iter:  34  09:47:42  -6.76  -3.99  -570.402820    2      1      
iter:  35  09:50:29  -6.94  -4.12  -570.402357    2      1      
iter:  36  09:53:16  -6.92  -4.31  -570.402378    2      1      
iter:  37  09:56:01  -6.78  -4.30  -570.402472    2      1      
iter:  38  09:58:47  -6.52  -4.32  -570.402503    2      1      
iter:  39  10:01:34  -6.50  -4.13  -570.403121    2      1      
iter:  40  10:04:21  -6.59  -3.88  -570.402024    2      1      
iter:  41  10:07:09  -6.77  -4.13  -570.402405    2      1      
iter:  42  10:09:58  -7.04  -4.26  -570.402407    2      1      
iter:  43  10:12:45  -7.47  -4.48  -570.402306    2      1      

Converged after 43 iterations.

Dipole moment: (-45.166459, -28.874811, -0.091440) |e|*Ang

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

Kinetic:       +346.836031
Potential:     -474.304612
External:        +0.000000
XC:            -469.791907
Entropy (-ST):   -2.909600
Local:          +28.312981
--------------------------
Free energy:   -571.857107
Extrapolated:  -570.402306

Fermi level: -6.12531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.16313    0.13188
  0   331     -6.12076    0.10858
  0   332     -6.10733    0.10115
  0   333     -6.08271    0.08780

  1   330     -6.20324    0.30468
  1   331     -6.17106    0.27220
  1   332     -6.15205    0.25176
  1   333     -6.12683    0.22392



Forces in eV/Ang:
  0 O    -0.00000    0.00253    1.72982
  1 Mn    0.00000   -0.05914   -2.41822
  2 Mn    0.00000    0.00042    2.76623
  3 O    -0.92303   -0.00370   -1.01392
  4 O     0.92303   -0.00370   -1.01392
  5 O     0.00000   -0.02957    0.29125
  6 O     0.00000   -0.03788   -0.69826
  7 Mn   -0.00000    0.13569    0.13491
  8 Mn   -0.00000    0.09357   -0.53850
  9 O     0.04438   -0.07297   -0.04308
 10 O    -0.04438   -0.07297   -0.04308
 11 O    -0.00000    0.22374    0.26873
 12 O     0.00000   -0.04543    0.06908
 13 Mn    0.00000   -0.01459   -0.04298
 14 Mn   -0.00000    0.06023   -0.01666
 15 O    -0.04203   -0.01585    0.06051
 16 O     0.04203   -0.01585    0.06051
 17 O     0.00000   -0.02327    0.04110
 18 O    -0.00000    0.07944    0.07599
 19 Mn    0.00000   -0.05051    0.17692
 20 Mn    0.00000   -0.01426   -0.49339
 21 O    -0.13523    0.14251    0.08067
 22 O     0.13523    0.14251    0.08067
 23 O     0.00000   -0.05746   -0.09437
 24 O     0.00000   -0.01184    1.68137
 25 Mn   -0.00000    0.04660   -2.53436
 26 Mn   -0.00000    0.00134    2.76988
 27 O    -0.92069   -0.00066   -1.01748
 28 O     0.92069   -0.00066   -1.01748
 29 O    -0.00000    0.02484    0.44569
 30 O    -0.00000    0.04609   -0.69293
 31 Mn    0.00000   -0.00543    0.17358
 32 Mn    0.00000   -0.10374   -0.22488
 33 O     0.08513    0.03727   -0.09058
 34 O    -0.08513    0.03727   -0.09058
 35 O     0.00000   -0.23778    0.23927
 36 O     0.00000   -0.04885   -0.11881
 37 Mn   -0.00000    0.07451   -0.01702
 38 Mn    0.00000    0.00992    0.03739
 39 O     0.00268    0.01968   -0.03928
 40 O    -0.00268    0.01968   -0.03928
 41 O     0.00000   -0.04756    0.02786
 42 O     0.00000   -0.02575   -0.08027
 43 Mn    0.00000   -0.06089    0.01861
 44 Mn   -0.00000    0.01900    0.32126
 45 O    -0.03545   -0.14997    0.18871
 46 O     0.03545   -0.14997    0.18871
 47 O     0.00000   -0.06175    0.06240
 48 O    -0.00000    0.00721    1.64845
 49 Mn   -0.00000    0.00278   -2.42086
 50 Mn    0.00000   -0.00103    2.73231
 51 O    -0.91689    0.00403   -1.01301
 52 O     0.91689    0.00403   -1.01301
 53 O    -0.00000    0.00893    0.42627
 54 O     0.00000   -0.00560   -0.61348
 55 Mn    0.00000   -0.13698    0.18858
 56 Mn   -0.00000    0.05895    0.07118
 57 O     0.02290    0.04202    0.01430
 58 O    -0.02290    0.04202    0.01430
 59 O    -0.00000    0.03235    0.18801
 60 O    -0.00000    0.02600   -0.00575
 61 Mn    0.00000   -0.00888    0.02384
 62 Mn    0.00000   -0.13599   -0.02203
 63 O    -0.01126    0.00484   -0.07632
 64 O     0.01126    0.00484   -0.07632
 65 O     0.00000    0.00644    0.15405
 66 O     0.00000   -0.05476    0.03888
 67 Mn   -0.00000    0.14796    0.02606
 68 Mn    0.00000   -0.04705   -0.01285
 69 O     0.00386    0.12340    0.01598
 70 O    -0.00386    0.12340    0.01598
 71 O    -0.00000    0.04349   -0.04063
 72 N     0.00000   -0.04226    0.03353
 73 N    -0.00000    0.03357   -0.04993
 74 O     0.00000   -0.05586   -0.03503

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    2.019988   24.559923    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.566962   25.519477    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.356112   22.738325    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:29:34  -2.61   +inf  -570.459180    3      1      
iter:   2  10:32:26  -2.76  -2.82  -572.583601    3      1      
iter:   3  10:35:18  -2.96  -2.07  -571.115250    3      1      
iter:   4  10:38:09  -3.30  -2.26  -570.457771    3      1      
iter:   5  10:40:58  -3.66  -2.84  -570.403194    3      1      
iter:   6  10:43:44  -3.89  -3.47  -570.400736    2      1      
iter:   7  10:46:31  -4.15  -3.77  -570.401547    2      1      
iter:   8  10:49:18  -4.32  -3.81  -570.402405    2      1      
iter:   9  10:52:04  -4.56  -3.73  -570.400767    3      1      
iter:  10  10:54:50  -4.56  -3.62  -570.403359    2      1      
iter:  11  10:57:38  -4.46  -3.58  -570.410023    3      1      
iter:  12  11:00:25  -4.76  -3.20  -570.407226    2      1      
iter:  13  11:03:13  -4.95  -3.23  -570.401900    3      1      
iter:  14  11:05:59  -5.21  -3.74  -570.400884    2      1      
iter:  15  11:08:46  -5.44  -3.80  -570.401292    2      1      
iter:  16  11:11:33  -5.60  -4.03  -570.400583    2      1      
iter:  17  11:14:18  -5.60  -4.13  -570.401395    3      1      
iter:  18  11:17:05  -5.51  -3.61  -570.404558    2      1      
iter:  19  11:19:51  -5.47  -3.47  -570.401309    3      1      
iter:  20  11:22:38  -5.54  -3.73  -570.401496    2      1      
iter:  21  11:25:26  -5.74  -3.79  -570.400493    2      1      
iter:  22  11:28:12  -5.98  -4.00  -570.400879    2      1      
iter:  23  11:30:59  -6.27  -4.12  -570.401405    2      1      
iter:  24  11:33:46  -6.21  -3.82  -570.400443    2      1      
iter:  25  11:36:32  -6.06  -3.77  -570.400984    2      1      
iter:  26  11:39:19  -6.00  -3.92  -570.400671    2      1      
iter:  27  11:42:04  -5.93  -3.98  -570.401363    2      1      
iter:  28  11:44:50  -5.88  -4.02  -570.400772    2      1      
