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

User:   hao@node424.cluster
Date:   Wed Jun 30 08:17:07 2021
Arch:   x86_64
Pid:    25045
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: -857491.641883

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: 137.21 MiB
  Calculator: 1054.53 MiB
    Density: 75.87 MiB
      Arrays: 15.24 MiB
      Localized functions: 54.83 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.57 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.60 MiB
    Wavefunctions: 965.09 MiB
      Arrays psit_nG: 462.90 MiB
      Eigensolver: 493.01 MiB
      Projections: 1.65 MiB
      Projectors: 7.53 MiB

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

Number of atoms: 74
Number of atomic orbitals: 512
Number of bands in calculation: 399
Bands to converge: occupied states only
Number of valence electrons: 658

... initialized

Initializing position-dependent things.

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

                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn      Mn            
            O  O     O           
        OMn   O  MnO             
          O                      
       Mn   On  MnO              
        O Mn  O   Mn   O         
            O   OMn  O           
        Mn       O               
          OMn  Mn  OnO           
            O   OMn              
        OMn   O    OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.015943   23.650142    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.027337   24.174147    ( 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  08:21:05  +0.81   +inf  -623.106480    3      1      
iter:   2  08:24:02  +0.00  -1.08  -643.388565    4      1      
iter:   3  08:26:59  +0.48  -1.07  -1146.683361    3      1      
iter:   4  08:29:54  +0.50  -0.86  -1073.726594    36     1      
iter:   5  08:32:49  -0.35  -0.87  -895.253734    35     1      
iter:   6  08:35:43  -0.55  -0.97  -699.503325    38     1      
iter:   7  08:38:39  +0.13  -1.17  -782.475660    38     1      
iter:   8  08:41:34  +0.51  -1.03  -744.181364    3      1      
iter:   9  08:44:30  -0.71  -1.06  -614.617187    37     1      
iter:  10  08:47:27  -1.14  -1.29  -587.774154    4      1      
iter:  11  08:50:24  -0.50  -1.35  -631.278049    37     1      
iter:  12  08:53:20  -0.98  -1.24  -584.840659    38     1      
iter:  13  08:56:15  -0.81  -1.38  -584.004493    3      1      
iter:  14  08:59:12  -0.80  -1.41  -581.284522    36     1      
iter:  15  09:02:08  -0.78  -1.43  -691.824826    4      1      
iter:  16  09:05:04  -1.14  -1.21  -569.850652    3      1      
iter:  17  09:08:01  -1.54  -1.53  -564.839895    3      1      
iter:  18  09:10:56  -2.32  -1.62  -565.022732    3      1      
iter:  19  09:13:53  -2.34  -1.62  -565.135634    4      1      
iter:  20  09:16:49  -1.88  -1.63  -572.992896    3      1      
iter:  21  09:19:45  -1.57  -1.56  -578.792654    36     1      
iter:  22  09:22:42  -1.66  -1.52  -574.348199    37     1      
iter:  23  09:25:39  -2.05  -1.55  -566.718242    3      1      
iter:  24  09:28:36  -1.93  -1.69  -570.109929    3      1      
iter:  25  09:31:32  -2.28  -1.64  -564.576579    4      1      
iter:  26  09:34:28  -2.85  -1.79  -564.257229    3      1      
iter:  27  09:37:25  -2.72  -1.82  -566.165479    3      1      
iter:  28  09:40:20  -2.30  -1.76  -567.836891    36     1      
iter:  29  09:43:19  -1.86  -1.80  -573.455750    37     1      
iter:  30  09:46:16  -1.88  -1.72  -567.889547    38     1      
iter:  31  09:49:13  -1.86  -1.92  -571.131940    3      1      
iter:  32  09:52:12  -2.32  -1.78  -566.920973    3      1      
iter:  33  09:55:08  -2.26  -1.99  -568.213033    3      1      
iter:  34  09:58:03  -2.61  -1.83  -564.815053    3      1      
iter:  35  10:00:59  -3.13  -2.23  -564.689123    3      1      
iter:  36  10:03:53  -3.50  -2.25  -564.675928    3      1      
iter:  37  10:06:49  -3.73  -2.28  -564.628158    3      1      
iter:  38  10:09:45  -3.22  -2.31  -565.056176    3      1      
iter:  39  10:12:42  -2.85  -2.21  -566.370975    3      1      
iter:  40  10:15:39  -2.70  -2.01  -565.328793    3      1      
iter:  41  10:18:37  -2.56  -2.19  -566.534442    3      1      
iter:  42  10:21:35  -2.71  -2.03  -565.666888    4      1      
iter:  43  10:24:31  -3.00  -2.15  -564.692044    4      1      
iter:  44  10:27:29  -3.75  -2.41  -564.677664    2      1      
iter:  45  10:30:27  -3.78  -2.46  -564.715348    2      1      
iter:  46  10:33:22  -3.24  -2.50  -565.012746    3      1      
iter:  47  10:36:20  -3.25  -2.30  -564.875056    3      1      
iter:  48  10:39:17  -3.37  -2.40  -564.901354    3      1      
iter:  49  10:42:14  -3.04  -2.51  -564.962942    3      1      
iter:  50  10:45:12  -3.15  -2.44  -565.271190    3      1      
iter:  51  10:48:07  -3.63  -2.25  -564.672169    3      1      
iter:  52  10:51:04  -3.93  -2.79  -564.677728    2      1      
iter:  53  10:54:02  -4.42  -2.78  -564.652376    3      1      
iter:  54  10:56:58  -4.88  -2.83  -564.646870    3      1      
iter:  55  10:59:55  -4.58  -2.91  -564.664729    3      1      
iter:  56  11:02:51  -3.94  -2.86  -564.805664    2      1      
iter:  57  11:05:47  -3.99  -2.55  -564.690363    2      1      
iter:  58  11:08:44  -4.21  -2.72  -564.660568    2      1      
iter:  59  11:11:40  -4.17  -2.95  -564.672494    3      1      
iter:  60  11:14:38  -4.60  -2.88  -564.657058    3      1      
iter:  61  11:17:35  -4.91  -2.99  -564.647770    3      1      
iter:  62  11:20:32  -5.02  -3.09  -564.655826    2      1      
iter:  63  11:23:29  -4.75  -3.03  -564.682345    3      1      
iter:  64  11:26:24  -4.71  -2.85  -564.650920    3      1      
iter:  65  11:29:21  -4.50  -3.15  -564.659231    3      1      
iter:  66  11:32:15  -4.65  -2.99  -564.663777    3      1      
iter:  67  11:35:11  -4.85  -3.02  -564.652794    3      1      
iter:  68  11:38:08  -5.35  -3.17  -564.651639    3      1      
iter:  69  11:41:04  -4.85  -3.23  -564.670345    3      1      
iter:  70  11:44:02  -4.90  -2.89  -564.648259    2      1      
iter:  71  11:47:00  -5.38  -3.27  -564.649790    2      1      
iter:  72  11:49:57  -5.28  -3.31  -564.654772    3      1      
iter:  73  11:52:55  -5.17  -3.14  -564.648342    3      1      
iter:  74  11:55:52  -5.62  -3.27  -564.647982    2      1      
iter:  75  11:58:48  -5.15  -3.37  -564.666206    2      1      
iter:  76  12:01:44  -5.13  -3.03  -564.648990    2      1      
iter:  77  12:04:41  -5.51  -3.37  -564.647491    2      1      
iter:  78  12:07:37  -5.59  -3.39  -564.652723    2      1      
iter:  79  12:10:33  -5.36  -3.27  -564.650597    3      1      
iter:  80  12:13:30  -5.72  -3.31  -564.648136    3      1      
iter:  81  12:16:26  -5.67  -3.44  -564.650163    2      1      
iter:  82  12:19:23  -5.60  -3.25  -564.648974    2      1      
iter:  83  12:22:21  -5.73  -3.45  -564.649321    2      1      
iter:  84  12:25:16  -5.85  -3.46  -564.649618    2      1      
iter:  85  12:28:14  -5.39  -3.34  -564.652132    3      1      
iter:  86  12:31:11  -5.47  -3.30  -564.649154    3      1      
iter:  87  12:34:07  -5.83  -3.51  -564.651846    2      1      
iter:  88  12:37:04  -5.82  -3.37  -564.648518    2      1      
iter:  89  12:40:01  -5.88  -3.53  -564.648450    2      1      
iter:  90  12:42:56  -6.11  -3.55  -564.650531    2      1      
iter:  91  12:45:56  -5.70  -3.46  -564.650901    3      1      
iter:  92  12:48:55  -5.55  -3.40  -564.648166    3      1      
iter:  93  12:51:51  -5.80  -3.56  -564.648814    2      1      
iter:  94  12:54:49  -5.80  -3.47  -564.649806    2      1      
iter:  95  12:57:46  -5.88  -3.56  -564.649039    2      1      
iter:  96  13:00:41  -6.25  -3.62  -564.648240    2      1      
iter:  97  13:03:37  -6.23  -3.61  -564.649471    2      1      
iter:  98  13:06:34  -5.82  -3.60  -564.649516    3      1      
iter:  99  13:09:29  -6.10  -3.62  -564.649817    2      1      
iter: 100  13:12:25  -5.95  -3.60  -564.648553    2      1      
iter: 101  13:15:22  -5.92  -3.59  -564.648858    2      1      
iter: 102  13:18:19  -6.18  -3.68  -564.649720    2      1      
iter: 103  13:21:17  -6.56  -3.68  -564.648940    2      1      
iter: 104  13:24:14  -6.12  -3.76  -564.648660    2      1      
iter: 105  13:27:12  -6.46  -3.73  -564.648803    2      1      
iter: 106  13:30:09  -6.27  -3.78  -564.649852    2      1      
iter: 107  13:33:05  -6.25  -3.69  -564.649036    2      1      
iter: 108  13:36:02  -6.27  -3.81  -564.648383    2      1      
iter: 109  13:38:59  -6.72  -3.75  -564.648956    2      1      
iter: 110  13:41:56  -6.35  -3.86  -564.649147    2      1      
iter: 111  13:44:52  -6.72  -3.83  -564.648824    2      1      
iter: 112  13:47:48  -6.58  -3.90  -564.648414    2      1      
iter: 113  13:50:46  -6.73  -3.83  -564.648869    2      1      
iter: 114  13:53:41  -6.44  -3.95  -564.649494    2      1      
iter: 115  13:56:38  -6.76  -3.82  -564.648611    2      1      
iter: 116  13:59:36  -6.51  -3.88  -564.648511    2      1      
iter: 117  14:02:33  -6.69  -3.93  -564.648779    2      1      
iter: 118  14:05:30  -6.68  -4.01  -564.649129    2      1      
iter: 119  14:08:27  -7.09  -3.93  -564.648724    2      1      
iter: 120  14:11:22  -6.65  -4.03  -564.648611    2      1      
iter: 121  14:14:19  -6.78  -3.91  -564.649341    2      1      
iter: 122  14:17:16  -6.76  -3.89  -564.649223    2      1      
iter: 123  14:20:12  -6.77  -4.02  -564.648816    2      1      
iter: 124  14:23:11  -6.56  -4.07  -564.648654    2      1      
iter: 125  14:26:11  -6.82  -3.92  -564.648973    2      1      
iter: 126  14:29:08  -6.84  -4.08  -564.649286    2      1      
iter: 127  14:32:05  -6.89  -3.99  -564.648480    2      1      
iter: 128  14:35:04  -7.15  -3.96  -564.648618    2      1      
iter: 129  14:38:00  -7.07  -4.17  -564.648796    2      1      
iter: 130  14:40:56  -6.82  -4.16  -564.648955    2      1      
iter: 131  14:43:51  -6.94  -4.02  -564.648593    2      1      
iter: 132  14:46:47  -7.10  -4.16  -564.648610    2      1      
iter: 133  14:49:44  -6.86  -4.12  -564.649481    2      1      
iter: 134  14:52:41  -7.10  -3.91  -564.648989    2      1      
iter: 135  14:55:37  -7.23  -4.25  -564.648799    2      1      
iter: 136  14:58:35  -7.21  -4.25  -564.648819    2      1      
iter: 137  15:01:33  -7.20  -4.18  -564.648985    2      1      
iter: 138  15:04:17  -7.47  -4.27  -564.648976    2      1      

Converged after 138 iterations.

Dipole moment: (-45.163383, -27.019368, 0.122599) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +336.332469
Potential:     -462.035532
External:        +0.000000
XC:            -465.350300
Entropy (-ST):   -2.955662
Local:          +27.882218
--------------------------
Free energy:   -566.126807
Extrapolated:  -564.648976

Fermi level: -5.90620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95681    0.13865
  0   328     -5.90795    0.11209
  0   329     -5.90348    0.10960
  0   330     -5.89624    0.10559

  1   327     -5.96012    0.28073
  1   328     -5.94516    0.26497
  1   329     -5.94061    0.26009
  1   330     -5.92335    0.24123



Forces in eV/Ang:
  0 O    -0.00000    0.00634    1.72193
  1 Mn    0.00000   -0.04686   -2.46982
  2 Mn    0.00000   -0.00021    2.77004
  3 O    -0.91897   -0.00330   -1.02103
  4 O     0.91897   -0.00330   -1.02103
  5 O     0.00000   -0.00430    0.34936
  6 O     0.00000   -0.03455   -0.70397
  7 Mn   -0.00000    0.16536    0.24936
  8 Mn   -0.00000    0.01599   -0.64824
  9 O     0.02663   -0.05244   -0.01726
 10 O    -0.02663   -0.05244   -0.01726
 11 O    -0.00000    0.18553    0.33498
 12 O    -0.00000    0.02581   -0.03016
 13 Mn    0.00000   -0.03578   -0.00312
 14 Mn   -0.00000    0.01426    0.01723
 15 O    -0.00588    0.00160   -0.00157
 16 O     0.00588    0.00160   -0.00157
 17 O    -0.00000    0.03303    0.03913
 18 O    -0.00000    0.01704    0.00443
 19 Mn   -0.00000    0.02820    0.04997
 20 Mn    0.00000    0.00530   -0.28104
 21 O    -0.02054    0.11346    0.10491
 22 O     0.02054    0.11346    0.10491
 23 O    -0.00000    0.00894   -0.04113
 24 O     0.00000   -0.01095    1.68483
 25 Mn   -0.00000    0.02923   -2.50040
 26 Mn   -0.00000    0.00105    2.76513
 27 O    -0.92353    0.00091   -1.02153
 28 O     0.92353    0.00091   -1.02153
 29 O    -0.00000    0.00998    0.40025
 30 O    -0.00000    0.04842   -0.69450
 31 Mn    0.00000   -0.01068    0.29973
 32 Mn    0.00000   -0.08925   -0.31151
 33 O     0.02716    0.01725   -0.04656
 34 O    -0.02716    0.01725   -0.04656
 35 O     0.00000   -0.27496    0.32159
 36 O     0.00000    0.00091    0.04812
 37 Mn   -0.00000    0.03369   -0.04629
 38 Mn   -0.00000    0.01353    0.01281
 39 O    -0.02690   -0.00663    0.01185
 40 O     0.02690   -0.00663    0.01185
 41 O     0.00000   -0.00543   -0.00871
 42 O     0.00000   -0.01860    0.00727
 43 Mn    0.00000   -0.02834    0.01933
 44 Mn   -0.00000    0.06364    0.07694
 45 O    -0.02446   -0.12966   -0.01795
 46 O     0.02446   -0.12966   -0.01795
 47 O    -0.00000    0.06202    0.03735
 48 O    -0.00000    0.00805    1.66191
 49 Mn   -0.00000    0.01159   -2.40459
 50 Mn    0.00000   -0.00089    2.74269
 51 O    -0.91827    0.00233   -1.01929
 52 O     0.91827    0.00233   -1.01929
 53 O    -0.00000    0.00561    0.46651
 54 O     0.00000   -0.01256   -0.63438
 55 Mn    0.00000   -0.15566    0.23863
 56 Mn   -0.00000    0.03897   -0.09177
 57 O    -0.02423    0.03568    0.04249
 58 O     0.02423    0.03568    0.04249
 59 O    -0.00000    0.07811    0.35374
 60 O     0.00000   -0.02749    0.03898
 61 Mn    0.00000   -0.00776   -0.05123
 62 Mn    0.00000   -0.00929   -0.00220
 63 O     0.00460   -0.00486    0.00869
 64 O    -0.00460   -0.00486    0.00869
 65 O    -0.00000    0.00942   -0.03375
 66 O    -0.00000    0.01281   -0.01929
 67 Mn    0.00000   -0.00119    0.02553
 68 Mn    0.00000   -0.04177    0.07781
 69 O     0.00844   -0.00711   -0.00045
 70 O    -0.00844   -0.00711   -0.00045
 71 O     0.00000   -0.02033   -0.06583
 72 N    -0.00000    3.83529    2.15506
 73 N     0.00000   -3.81997   -1.82475

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn      Mn            
            O  O     O           
        OMn   O  MnO             
          O                      
       Mn   On  MnO              
        O Mn  O   Mn   O         
            O   OMn  O           
        Mn       O               
          OMn  Mn  OnO           
            O   OMn              
        OMn   O    OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.029233   23.657699    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.018559   24.167925    ( 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  15:10:44  -2.41   +inf  -572.205184    37     1      
iter:   2  15:13:40  +0.20  -1.77  -1050.769349    34     1      
iter:   3  15:16:38  -1.00  -0.94  -712.579054    38     1      
iter:   4  15:19:33  -1.50  -1.19  -605.127236    4      1      
iter:   5  15:22:29  -1.43  -1.49  -571.718906    3      1      
iter:   6  15:25:24  -1.50  -1.86  -566.553684    3      1      
iter:   7  15:28:20  -1.35  -2.10  -582.682646    3      1      
iter:   8  15:31:16  -1.93  -1.61  -565.262009    3      1      
iter:   9  15:34:12  -1.89  -2.32  -566.880578    3      1      
iter:  10  15:37:09  -2.29  -2.02  -565.665135    3      1      
iter:  11  15:40:05  -2.61  -2.19  -565.466568    3      1      
iter:  12  15:43:03  -2.67  -2.29  -565.200487    2      1      
iter:  13  15:45:58  -3.02  -2.37  -564.819553    3      1      
iter:  14  15:48:54  -3.48  -2.72  -564.755578    3      1      
iter:  15  15:51:50  -3.53  -3.19  -564.771614    3      1      
iter:  16  15:54:45  -3.73  -2.94  -564.910960    3      1      
iter:  17  15:57:41  -3.66  -2.54  -564.755486    3      1      
iter:  18  16:00:37  -3.86  -3.10  -564.761069    3      1      
iter:  19  16:03:32  -3.81  -2.94  -564.781605    2      1      
iter:  20  16:06:28  -3.93  -2.92  -564.777845    2      1      
iter:  21  16:09:24  -4.24  -2.89  -564.768193    3      1      
iter:  22  16:12:20  -4.49  -2.93  -564.742341    3      1      
iter:  23  16:15:16  -4.64  -3.12  -564.755295    3      1      
iter:  24  16:18:11  -4.76  -3.01  -564.758176    2      1      
iter:  25  16:21:07  -4.60  -2.96  -564.743909    3      1      
iter:  26  16:24:04  -3.79  -3.08  -564.953252    4      1      
iter:  27  16:27:00  -3.79  -2.54  -564.750371    3      1      
iter:  28  16:29:58  -4.31  -3.02  -564.774175    2      1      
iter:  29  16:32:55  -4.47  -2.86  -564.739000    2      1      
iter:  30  16:35:53  -4.82  -3.19  -564.735688    2      1      
iter:  31  16:38:49  -5.42  -3.19  -564.736252    2      1      
iter:  32  16:41:44  -4.73  -3.17  -564.730453    3      1      
iter:  33  16:44:39  -4.45  -3.26  -564.734595    2      1      
iter:  34  16:47:35  -4.77  -3.25  -564.730041    3      1      
iter:  35  16:50:31  -4.97  -3.27  -564.741380    2      1      
iter:  36  16:53:27  -4.83  -3.08  -564.730657    3      1      
iter:  37  16:56:23  -5.13  -3.30  -564.724561    3      1      
iter:  38  16:59:19  -5.11  -3.57  -564.723325    3      1      
iter:  39  17:02:16  -5.41  -3.51  -564.724494    2      1      
iter:  40  17:05:13  -4.76  -3.51  -564.746798    3      1      
iter:  41  17:08:09  -4.66  -3.06  -564.726143    3      1      
iter:  42  17:11:07  -4.97  -3.23  -564.729905    2      1      
iter:  43  17:14:01  -5.51  -3.27  -564.724048    2      1      
iter:  44  17:16:58  -5.88  -3.54  -564.723289    2      1      
iter:  45  17:19:53  -6.49  -3.60  -564.723303    2      1      
iter:  46  17:22:50  -6.03  -3.61  -564.722500    3      1      
iter:  47  17:25:47  -5.69  -3.71  -564.724402    2      1      
iter:  48  17:28:43  -5.08  -3.53  -564.729552    3      1      
iter:  49  17:31:39  -5.12  -3.14  -564.724070    2      1      
iter:  50  17:34:35  -5.49  -3.53  -564.723987    3      1      
iter:  51  17:37:31  -5.55  -3.53  -564.721624    3      1      
iter:  52  17:40:24  -6.04  -3.86  -564.721742    3      1      
iter:  53  17:43:20  -6.34  -3.85  -564.721778    2      1      
iter:  54  17:46:14  -5.74  -3.92  -564.721326    3      1      
iter:  55  17:49:13  -5.70  -3.52  -564.721365    3      1      
iter:  56  17:52:10  -5.94  -3.73  -564.722505    2      1      
iter:  57  17:55:06  -6.44  -3.69  -564.721417    2      1      
iter:  58  17:58:03  -6.83  -4.04  -564.721484    2      1      
iter:  59  18:00:57  -7.00  -4.07  -564.721503    2      1      
iter:  60  18:03:52  -6.72  -4.00  -564.720798    2      1      
iter:  61  18:06:47  -6.63  -4.00  -564.721336    2      1      
iter:  62  18:09:42  -6.17  -4.11  -564.721103    2      1      
iter:  63  18:12:36  -6.38  -3.93  -564.721630    2      1      
iter:  64  18:15:32  -6.72  -3.94  -564.721503    2      1      
iter:  65  18:18:29  -6.80  -3.93  -564.720999    2      1      
iter:  66  18:21:25  -7.03  -4.29  -564.721477    2      1      
iter:  67  18:24:22  -7.29  -4.08  -564.721195    2      1      
iter:  68  18:27:17  -7.00  -4.19  -564.721167    2      1      
iter:  69  18:30:13  -6.49  -4.10  -564.720816    2      1      
iter:  70  18:33:09  -6.45  -3.89  -564.721136    2      1      
iter:  71  18:36:05  -6.61  -4.11  -564.721635    2      1      
iter:  72  18:39:00  -6.60  -3.97  -564.720848    2      1      
iter:  73  18:41:56  -6.80  -3.99  -564.721083    2      1      
iter:  74  18:44:51  -7.50  -4.29  -564.721059    2      1      

Converged after 74 iterations.

Dipole moment: (-45.163806, -27.015012, 0.114934) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +339.991920
Potential:     -464.876894
External:        +0.000000
XC:            -466.209134
Entropy (-ST):   -2.955722
Local:          +27.850910
--------------------------
Free energy:   -566.198920
Extrapolated:  -564.721059

Fermi level: -5.91291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96367    0.13872
  0   328     -5.91454    0.11202
  0   329     -5.91015    0.10958
  0   330     -5.90275    0.10547

  1   327     -5.96666    0.28055
  1   328     -5.95177    0.26486
  1   329     -5.94752    0.26030
  1   330     -5.93028    0.24147



Forces in eV/Ang:
  0 O    -0.00000    0.00702    1.72644
  1 Mn    0.00000   -0.04528   -2.46431
  2 Mn   -0.00000    0.00050    2.77296
  3 O    -0.91863   -0.00195   -1.01939
  4 O     0.91863   -0.00195   -1.01939
  5 O     0.00000   -0.00395    0.35026
  6 O     0.00000   -0.03430   -0.70496
  7 Mn   -0.00000    0.16608    0.24945
  8 Mn   -0.00000    0.01619   -0.64799
  9 O     0.02593   -0.05196   -0.01704
 10 O    -0.02593   -0.05196   -0.01704
 11 O    -0.00000    0.18559    0.33524
 12 O    -0.00000    0.02606   -0.03070
 13 Mn    0.00000   -0.03434   -0.00323
 14 Mn   -0.00000    0.01481    0.01810
 15 O    -0.00527    0.00203   -0.00161
 16 O     0.00527    0.00203   -0.00161
 17 O    -0.00000    0.03253    0.04261
 18 O    -0.00000    0.01721    0.00710
 19 Mn   -0.00000    0.02753    0.04668
 20 Mn    0.00000    0.00328   -0.29379
 21 O    -0.02087    0.11317    0.10306
 22 O     0.02087    0.11317    0.10306
 23 O    -0.00000    0.00790   -0.05245
 24 O     0.00000   -0.01270    1.68957
 25 Mn   -0.00000    0.02829   -2.49618
 26 Mn    0.00000   -0.00090    2.76727
 27 O    -0.92321    0.00013   -1.01984
 28 O     0.92321    0.00013   -1.01984
 29 O    -0.00000    0.00909    0.40116
 30 O    -0.00000    0.04800   -0.69493
 31 Mn    0.00000   -0.01110    0.30005
 32 Mn    0.00000   -0.08985   -0.31116
 33 O     0.02650    0.01697   -0.04635
 34 O    -0.02650    0.01697   -0.04635
 35 O     0.00000   -0.27515    0.32190
 36 O     0.00000    0.00061    0.04829
 37 Mn   -0.00000    0.03346   -0.04602
 38 Mn   -0.00000    0.01261    0.01362
 39 O    -0.02667   -0.00653    0.01180
 40 O     0.02667   -0.00653    0.01180
 41 O     0.00000   -0.00529   -0.00734
 42 O     0.00000   -0.01865    0.00986
 43 Mn    0.00000   -0.02854    0.01128
 44 Mn   -0.00000    0.06536    0.06443
 45 O    -0.02382   -0.12888   -0.02250
 46 O     0.02382   -0.12888   -0.02250
 47 O    -0.00000    0.06334    0.02777
 48 O    -0.00000    0.00914    1.66689
 49 Mn   -0.00000    0.01093   -2.39675
 50 Mn   -0.00000    0.00038    2.74487
 51 O    -0.91795    0.00174   -1.01770
 52 O     0.91795    0.00174   -1.01770
 53 O    -0.00000    0.00612    0.46747
 54 O     0.00000   -0.01243   -0.63429
 55 Mn    0.00000   -0.15598    0.23869
 56 Mn   -0.00000    0.03933   -0.09144
 57 O    -0.02496    0.03549    0.04278
 58 O     0.02496    0.03549    0.04278
 59 O    -0.00000    0.07820    0.35361
 60 O     0.00000   -0.02741    0.03971
 61 Mn    0.00000   -0.00894   -0.05253
 62 Mn    0.00000   -0.00880   -0.00211
 63 O     0.00510   -0.00538    0.00874
 64 O    -0.00510   -0.00538    0.00874
 65 O    -0.00000    0.00948   -0.03277
 66 O    -0.00000    0.01254   -0.01638
 67 Mn    0.00000   -0.00032    0.02260
 68 Mn    0.00000   -0.04143    0.07266
 69 O     0.00802   -0.00743   -0.00209
 70 O    -0.00802   -0.00743   -0.00209
 71 O     0.00000   -0.02064   -0.07797
 72 N    -0.00000    1.02760    0.69342
 73 N     0.00000   -1.02125   -0.37776

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn      Mn            
            O  O     O           
        OMn   O  MnO             
          O                      
       Mn   On  MnO              
        O Mn  O   Mn   O         
            O   OMn  O           
        Mn       O               
          OMn  Mn  OnO           
            O   OMn              
        OMn   O    OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.044890   23.668297    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.001204   24.162529    ( 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  20:52:26  -2.17   +inf  -573.147079    36     1      
iter:   2  20:55:21  +0.18  -1.76  -1059.011271    37     1      
iter:   3  20:58:17  -0.99  -0.95  -720.610550    36     1      
iter:   4  21:01:11  -1.43  -1.19  -599.650928    4      1      
iter:   5  21:04:05  -1.37  -1.49  -568.607412    3      1      
iter:   6  21:06:58  -1.78  -1.96  -566.802894    4      1      
iter:   7  21:09:53  -1.35  -2.04  -584.240481    3      1      
iter:   8  21:12:48  -2.00  -1.59  -565.721675    3      1      
iter:   9  21:15:44  -2.41  -2.17  -565.446062    3      1      
iter:  10  21:18:40  -2.71  -2.21  -565.096357    3      1      
iter:  11  21:21:36  -3.04  -2.38  -564.893107    3      1      
iter:  12  21:24:32  -3.10  -2.58  -565.114877    3      1      
iter:  13  21:27:27  -3.20  -2.37  -564.773488    2      1      
iter:  14  21:30:23  -3.71  -2.74  -564.737366    3      1      
iter:  15  21:33:18  -3.67  -3.05  -564.735819    3      1      
iter:  16  21:36:13  -3.72  -2.87  -564.886879    3      1      
iter:  17  21:39:09  -3.92  -2.56  -564.752139    3      1      
iter:  18  21:42:04  -4.05  -2.80  -564.721469    3      1      
iter:  19  21:44:59  -4.08  -3.00  -564.795987    2      1      
iter:  20  21:47:56  -4.34  -2.69  -564.759082    3      1      
iter:  21  21:50:52  -4.45  -2.78  -564.752293    2      1      
iter:  22  21:53:48  -4.30  -2.79  -564.709891    3      1      
iter:  23  21:56:43  -4.34  -3.08  -564.741866    3      1      
iter:  24  21:59:37  -4.32  -2.85  -564.797995    3      1      
iter:  25  22:02:32  -4.19  -2.63  -564.739679    2      1      
iter:  26  22:05:26  -4.39  -2.76  -564.705638    3      1      
iter:  27  22:08:24  -4.71  -3.19  -564.712759    3      1      
iter:  28  22:11:22  -4.80  -3.01  -564.712095    2      1      
iter:  29  22:14:18  -4.65  -3.04  -564.712608    2      1      
iter:  30  22:17:15  -4.01  -3.00  -564.847293    3      1      
iter:  31  22:20:11  -3.90  -2.53  -564.797044    2      1      
iter:  32  22:23:05  -4.01  -2.67  -564.771727    3      1      
iter:  33  22:25:59  -4.23  -2.75  -564.730241    3      1      
iter:  34  22:28:53  -4.49  -2.88  -564.736259    3      1      
iter:  35  22:31:48  -4.77  -2.81  -564.728331    2      1      
iter:  36  22:34:42  -4.51  -2.87  -564.726749    3      1      
iter:  37  22:37:39  -2.99  -2.82  -568.205561    3      1      
iter:  38  22:40:36  -3.10  -1.90  -564.689895    3      1      
iter:  39  22:43:31  -3.76  -3.07  -564.674155    3      1      
iter:  40  22:46:27  -3.93  -3.30  -564.693850    3      1      
iter:  41  22:49:23  -4.17  -3.04  -564.687841    3      1      
iter:  42  22:52:20  -4.76  -3.07  -564.675737    2      1      
iter:  43  22:55:13  -5.04  -3.26  -564.668801    2      1      
iter:  44  22:58:08  -5.08  -3.58  -564.671354    3      1      
iter:  45  23:01:02  -5.36  -3.47  -564.671109    2      1      
iter:  46  23:03:58  -5.34  -3.54  -564.672367    2      1      
iter:  47  23:06:52  -5.47  -3.39  -564.669978    3      1      
iter:  48  23:09:48  -5.51  -3.48  -564.669809    3      1      
iter:  49  23:12:44  -5.46  -3.38  -564.670308    3      1      
iter:  50  23:15:40  -5.67  -3.53  -564.669583    2      1      
iter:  51  23:18:36  -5.78  -3.61  -564.668488    2      1      
iter:  52  23:21:29  -5.68  -3.62  -564.668753    2      1      
iter:  53  23:24:25  -5.71  -3.47  -564.669185    3      1      
iter:  54  23:27:20  -5.65  -3.65  -564.674109    3      1      
iter:  55  23:30:17  -5.82  -3.30  -564.668284    2      1      
iter:  56  23:33:14  -5.94  -3.66  -564.669061    2      1      
iter:  57  23:36:10  -6.07  -3.59  -564.669151    2      1      
iter:  58  23:39:06  -5.88  -3.68  -564.670332    2      1      
iter:  59  23:42:01  -5.85  -3.48  -564.669635    3      1      
iter:  60  23:44:54  -5.61  -3.51  -564.668593    3      1      
iter:  61  23:47:49  -5.72  -3.40  -564.669169    3      1      
iter:  62  23:50:43  -5.90  -3.61  -564.667895    2      1      
iter:  63  23:53:38  -6.17  -3.75  -564.667970    2      1      
iter:  64  23:56:33  -6.13  -3.73  -564.667815    2      1      
iter:  65  23:59:30  -6.02  -3.64  -564.668094    3      1      
iter:  66  00:02:25  -5.84  -3.75  -564.671749    3      1      
iter:  67  00:05:22  -5.98  -3.41  -564.667174    2      1      
iter:  68  00:08:17  -5.95  -3.77  -564.668658    2      1      
iter:  69  00:11:13  -6.20  -3.64  -564.667875    2      1      
iter:  70  00:14:07  -6.23  -3.86  -564.668192    2      1      
iter:  71  00:17:03  -6.19  -3.71  -564.668383    3      1      
iter:  72  00:19:57  -6.01  -3.65  -564.666938    2      1      
iter:  73  00:22:52  -6.19  -3.67  -564.668502    2      1      
iter:  74  00:25:47  -6.11  -3.71  -564.667165    2      1      
iter:  75  00:28:42  -6.25  -3.83  -564.667932    2      1      
iter:  76  00:31:38  -6.25  -3.72  -564.667656    2      1      
iter:  77  00:34:33  -6.21  -3.76  -564.667436    3      1      
iter:  78  00:37:29  -6.12  -3.86  -564.668855    3      1      
iter:  79  00:40:24  -6.34  -3.67  -564.666722    2      1      
iter:  80  00:43:19  -6.30  -3.89  -564.667929    2      1      
iter:  81  00:46:13  -6.31  -3.78  -564.667183    2      1      
iter:  82  00:48:50  -6.35  -3.89  -564.667183    2      1      
iter:  83  00:51:26  -6.36  -3.91  -564.667813    2      1      
iter:  84  00:54:02  -6.32  -3.74  -564.666651    2      1      
iter:  85  00:56:38  -6.41  -3.89  -564.668015    2      1      
iter:  86  00:59:14  -6.43  -3.82  -564.666867    2      1      
iter:  87  01:01:49  -6.38  -3.94  -564.667998    2      1      
iter:  88  01:04:25  -6.40  -3.73  -564.667619    2      1      
iter:  89  01:07:01  -6.31  -3.83  -564.667212    3      1      
iter:  90  01:09:36  -6.35  -3.85  -564.667636    3      1      
iter:  91  01:12:12  -6.37  -3.93  -564.666509    2      1      
iter:  92  01:14:48  -6.50  -3.97  -564.667567    2      1      
iter:  93  01:17:23  -6.43  -3.91  -564.666802    2      1      
iter:  94  01:19:59  -6.49  -3.86  -564.666702    1      1      
iter:  95  01:22:34  -6.52  -4.03  -564.667553    2      1      
iter:  96  01:25:10  -6.71  -3.81  -564.666744    2      1      
iter:  97  01:27:46  -6.50  -4.08  -564.667522    2      1      
iter:  98  01:30:21  -6.63  -4.00  -564.666598    2      1      
iter:  99  01:32:58  -6.52  -4.03  -564.667641    2      1      
iter: 100  01:35:33  -6.58  -3.83  -564.667343    2      1      
iter: 101  01:38:07  -6.51  -3.97  -564.666887    2      1      
iter: 102  01:40:43  -6.72  -3.88  -564.666990    2      1      
iter: 103  01:43:18  -6.67  -4.23  -564.666640    2      1      
iter: 104  01:45:52  -6.93  -4.14  -564.667227    2      1      
iter: 105  01:48:28  -6.80  -4.09  -564.666647    2      1      
iter: 106  01:51:03  -6.80  -4.03  -564.666607    2      1      
iter: 107  01:53:39  -6.73  -4.19  -564.667469    2      1      
iter: 108  01:56:14  -6.94  -3.88  -564.666804    2      1      
iter: 109  01:58:51  -6.86  -4.25  -564.666982    2      1      
iter: 110  02:01:27  -7.20  -4.25  -564.666592    2      1      
iter: 111  02:04:04  -7.10  -4.25  -564.667049    2      1      
iter: 112  02:06:40  -7.08  -4.11  -564.667018    2      1      
iter: 113  02:09:16  -6.82  -4.21  -564.666612    2      1      
iter: 114  02:11:51  -6.96  -3.98  -564.666792    2      1      
iter: 115  02:14:27  -6.99  -4.40  -564.666787    2      1      
iter: 116  02:17:02  -7.33  -4.22  -564.667025    2      1      
iter: 117  02:19:38  -7.33  -4.26  -564.666716    2      1      
iter: 118  02:22:14  -7.33  -4.32  -564.666668    2      1      
iter: 119  02:24:50  -7.18  -4.40  -564.667167    2      1      
iter: 120  02:27:25  -7.15  -4.08  -564.666778    2      1      
iter: 121  02:30:01  -7.04  -4.42  -564.666778    2      1      
iter: 122  02:32:36  -7.19  -4.22  -564.666537    2      1      
iter: 123  02:35:12  -7.35  -4.31  -564.666801    2      1      
iter: 124  02:37:48  -7.40  -4.35  -564.666860    2      1      

Converged after 124 iterations.

Dipole moment: (-45.163703, -27.015793, 0.116320) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +346.194530
Potential:     -469.807925
External:        +0.000000
XC:            -467.440479
Entropy (-ST):   -2.955677
Local:          +27.864852
--------------------------
Free energy:   -566.144699
Extrapolated:  -564.666860

Fermi level: -5.91121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96175    0.13861
  0   328     -5.91301    0.11211
  0   329     -5.90846    0.10959
  0   330     -5.90115    0.10553

  1   327     -5.96485    0.28044
  1   328     -5.95016    0.26496
  1   329     -5.94550    0.25995
  1   330     -5.92857    0.24147



Forces in eV/Ang:
  0 O    -0.00000    0.00691    1.72554
  1 Mn    0.00000   -0.04478   -2.46437
  2 Mn   -0.00000    0.00039    2.77307
  3 O    -0.91776   -0.00178   -1.01835
  4 O     0.91776   -0.00178   -1.01835
  5 O     0.00000   -0.00393    0.35142
  6 O     0.00000   -0.03432   -0.70223
  7 Mn   -0.00000    0.16669    0.24947
  8 Mn   -0.00000    0.01674   -0.64832
  9 O     0.02653   -0.05166   -0.01711
 10 O    -0.02653   -0.05166   -0.01711
 11 O    -0.00000    0.18580    0.33364
 12 O    -0.00000    0.02624   -0.03209
 13 Mn    0.00000   -0.03537   -0.00395
 14 Mn   -0.00000    0.01603    0.01718
 15 O    -0.00563    0.00322   -0.00209
 16 O     0.00563    0.00322   -0.00209
 17 O    -0.00000    0.03222    0.04490
 18 O    -0.00000    0.01737    0.00671
 19 Mn   -0.00000    0.02743    0.05050
 20 Mn    0.00000    0.00202   -0.29692
 21 O    -0.02132    0.11441    0.10594
 22 O     0.02132    0.11441    0.10594
 23 O    -0.00000    0.00914   -0.04731
 24 O     0.00000   -0.01310    1.68868
 25 Mn   -0.00000    0.02781   -2.49608
 26 Mn    0.00000   -0.00105    2.76751
 27 O    -0.92226   -0.00019   -1.01876
 28 O     0.92226   -0.00019   -1.01876
 29 O    -0.00000    0.00868    0.40211
 30 O    -0.00000    0.04790   -0.69179
 31 Mn    0.00000   -0.01129    0.30042
 32 Mn    0.00000   -0.09074   -0.31149
 33 O     0.02715    0.01681   -0.04638
 34 O    -0.02715    0.01681   -0.04638
 35 O     0.00000   -0.27534    0.32023
 36 O     0.00000   -0.00015    0.04651
 37 Mn   -0.00000    0.03342   -0.04674
 38 Mn   -0.00000    0.01235    0.01251
 39 O    -0.02641   -0.00665    0.01118
 40 O     0.02641   -0.00665    0.01118
 41 O     0.00000   -0.00564   -0.00653
 42 O     0.00000   -0.01872    0.00933
 43 Mn    0.00000   -0.02910    0.01331
 44 Mn   -0.00000    0.06641    0.06290
 45 O    -0.02618   -0.12957   -0.01335
 46 O     0.02618   -0.12957   -0.01335
 47 O    -0.00000    0.06206    0.03242
 48 O    -0.00000    0.00963    1.66595
 49 Mn   -0.00000    0.01091   -2.39623
 50 Mn   -0.00000    0.00062    2.74495
 51 O    -0.91713    0.00191   -1.01669
 52 O     0.91713    0.00191   -1.01669
 53 O    -0.00000    0.00652    0.46817
 54 O     0.00000   -0.01227   -0.63138
 55 Mn    0.00000   -0.15637    0.23861
 56 Mn   -0.00000    0.03975   -0.09188
 57 O    -0.02434    0.03532    0.04278
 58 O     0.02434    0.03532    0.04278
 59 O    -0.00000    0.07824    0.35207
 60 O     0.00000   -0.02687    0.03783
 61 Mn    0.00000   -0.00772   -0.05117
 62 Mn    0.00000   -0.01049   -0.00307
 63 O     0.00502   -0.00597    0.00814
 64 O    -0.00502   -0.00597    0.00814
 65 O    -0.00000    0.00950   -0.03260
 66 O    -0.00000    0.01263   -0.01731
 67 Mn    0.00000    0.00013    0.02632
 68 Mn    0.00000   -0.04078    0.07434
 69 O     0.00772   -0.00791    0.00022
 70 O    -0.00772   -0.00791    0.00022
 71 O     0.00000   -0.02048   -0.07258
 72 N     0.00000   -3.81785   -1.94445
 73 N    -0.00000    3.86028    2.14630

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn      Mn            
            O  O     O           
        OMn   O  MnO             
          O                      
       Mn   On  MnO              
        O Mn  O   Mn   O         
            O   OMn  O           
        Mn       O               
          OMn  Mn  OnO           
            O   OMn              
        OMn   O    OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.032959   23.662276    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.016045   24.169046    ( 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  02:44:05  -2.32   +inf  -566.698314    38     1      
iter:   2  02:47:01  -1.34  -2.04  -687.604686    38     1      
iter:   3  02:49:57  -1.78  -1.21  -579.129638    4      1      
iter:   4  02:52:52  -1.91  -1.78  -565.077694    34     1      
iter:   5  02:55:46  -2.45  -2.50  -565.194702    3      1      
iter:   6  02:58:41  -2.76  -2.42  -564.910165    3      1      
iter:   7  03:01:37  -2.74  -2.57  -565.225438    2      1      
iter:   8  03:04:32  -3.26  -2.32  -564.816969    3      1      
iter:   9  03:07:28  -3.57  -2.85  -564.800473    3      1      
iter:  10  03:10:24  -3.74  -2.92  -564.777503    3      1      
iter:  11  03:13:20  -3.89  -2.97  -564.802363    3      1      
iter:  12  03:16:16  -3.94  -2.82  -564.824267    3      1      
iter:  13  03:19:11  -3.91  -2.75  -564.822291    3      1      
iter:  14  03:22:08  -3.91  -2.74  -564.873458    3      1      
iter:  15  03:25:03  -4.12  -2.60  -564.790212    3      1      
iter:  16  03:27:59  -4.46  -2.83  -564.775249    3      1      
iter:  17  03:30:54  -4.70  -2.98  -564.770530    2      1      
iter:  18  03:33:49  -4.70  -2.96  -564.767705    3      1      
iter:  19  03:36:44  -4.51  -2.96  -564.805210    3      1      
iter:  20  03:39:40  -3.64  -2.77  -565.310516    3      1      
iter:  21  03:42:35  -3.61  -2.30  -564.768243    3      1      
iter:  22  03:45:31  -3.96  -2.96  -564.788090    3      1      
iter:  23  03:48:27  -4.41  -2.78  -564.765880    3      1      
iter:  24  03:51:21  -4.68  -2.96  -564.773828    3      1      
iter:  25  03:54:18  -5.03  -2.89  -564.752877    3      1      
iter:  26  03:57:12  -4.27  -3.07  -564.768656    3      1      
iter:  27  04:00:09  -3.80  -2.88  -564.884713    2      1      
iter:  28  04:03:07  -3.93  -2.64  -564.762026    3      1      
iter:  29  04:06:03  -4.18  -2.88  -564.752747    3      1      
iter:  30  04:08:59  -3.82  -3.03  -564.853871    3      1      
iter:  31  04:11:55  -3.97  -2.69  -564.742637    3      1      
iter:  32  04:14:50  -4.72  -3.05  -564.735183    3      1      
iter:  33  04:17:44  -4.72  -3.23  -564.732661    3      1      
iter:  34  04:20:39  -4.67  -3.24  -564.737474    3      1      
iter:  35  04:23:33  -5.04  -3.34  -564.733496    2      1      
iter:  36  04:26:29  -4.89  -3.21  -564.727445    3      1      
iter:  37  04:29:26  -4.65  -3.63  -564.731402    3      1      
iter:  38  04:32:21  -5.08  -3.38  -564.727622    3      1      
iter:  39  04:35:17  -5.54  -3.54  -564.727153    3      1      
iter:  40  04:38:13  -5.47  -3.85  -564.726550    3      1      
iter:  41  04:41:08  -5.26  -3.81  -564.728165    3      1      
iter:  42  04:44:04  -5.45  -3.69  -564.726855    3      1      
iter:  43  04:46:58  -5.44  -3.74  -564.727187    3      1      
iter:  44  04:49:53  -5.30  -3.54  -564.732318    3      1      
iter:  45  04:52:48  -5.44  -3.38  -564.727373    3      1      
iter:  46  04:55:44  -5.86  -3.68  -564.726351    2      1      
iter:  47  04:58:39  -6.08  -3.93  -564.726849    2      1      
iter:  48  05:01:36  -6.13  -4.00  -564.726570    2      1      
iter:  49  05:04:32  -6.16  -3.98  -564.725782    2      1      
iter:  50  05:07:27  -6.08  -3.98  -564.726536    2      1      
iter:  51  05:10:23  -5.79  -3.88  -564.728180    3      1      
iter:  52  05:13:17  -5.73  -3.56  -564.729527    2      1      
iter:  53  05:16:13  -6.07  -3.55  -564.726470    2      1      
iter:  54  05:19:07  -6.39  -4.09  -564.726710    2      1      
iter:  55  05:22:05  -6.63  -4.13  -564.726669    2      1      
iter:  56  05:25:02  -6.90  -4.15  -564.726753    2      1      
iter:  57  05:27:58  -6.61  -4.17  -564.726937    2      1      
iter:  58  05:30:54  -6.21  -3.87  -564.726130    2      1      
iter:  59  05:33:48  -6.35  -3.64  -564.726453    2      1      
iter:  60  05:36:43  -6.56  -4.26  -564.726455    2      1      
iter:  61  05:39:38  -6.73  -4.23  -564.726540    2      1      
iter:  62  05:42:32  -7.05  -4.28  -564.726284    2      1      
iter:  63  05:45:27  -7.20  -4.42  -564.726325    2      1      
iter:  64  05:48:22  -6.83  -4.23  -564.727459    2      1      
iter:  65  05:51:19  -6.89  -3.88  -564.726498    2      1      
iter:  66  05:54:14  -7.12  -4.28  -564.726429    2      1      
iter:  67  05:57:11  -7.19  -4.33  -564.726303    2      1      
iter:  68  05:59:55  -7.15  -4.38  -564.726589    2      1      
iter:  69  06:02:30  -7.37  -4.41  -564.726655    2      1      
iter:  70  06:05:07  -6.98  -4.17  -564.726049    2      1      
iter:  71  06:07:42  -6.95  -4.01  -564.726488    2      1      
iter:  72  06:10:18  -7.35  -4.42  -564.726480    2      1      
iter:  73  06:12:53  -7.57  -4.51  -564.726602    2      1      

Converged after 73 iterations.

Dipole moment: (-45.163639, -27.020863, 0.125153) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.110064
Potential:     -465.784982
External:        +0.000000
XC:            -466.424351
Entropy (-ST):   -2.955595
Local:          +27.850465
--------------------------
Free energy:   -566.204399
Extrapolated:  -564.726602

Fermi level: -5.90363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95413    0.13858
  0   328     -5.90561    0.11221
  0   329     -5.90093    0.10961
  0   330     -5.89368    0.10559

  1   327     -5.95737    0.28053
  1   328     -5.94269    0.26507
  1   329     -5.93790    0.25993
  1   330     -5.92094    0.24140



Forces in eV/Ang:
  0 O    -0.00000    0.00673    1.72456
  1 Mn    0.00000   -0.04477   -2.46607
  2 Mn   -0.00000    0.00028    2.77247
  3 O    -0.91821   -0.00174   -1.01796
  4 O     0.91821   -0.00174   -1.01796
  5 O     0.00000   -0.00406    0.35105
  6 O     0.00000   -0.03441   -0.70347
  7 Mn   -0.00000    0.16645    0.24917
  8 Mn   -0.00000    0.01639   -0.64844
  9 O     0.02629   -0.05178   -0.01740
 10 O    -0.02629   -0.05178   -0.01740
 11 O    -0.00000    0.18578    0.33366
 12 O    -0.00000    0.02613   -0.03244
 13 Mn    0.00000   -0.03630   -0.00392
 14 Mn   -0.00000    0.01576    0.01674
 15 O    -0.00549    0.00333   -0.00157
 16 O     0.00549    0.00333   -0.00157
 17 O    -0.00000    0.03322    0.04261
 18 O    -0.00000    0.01779    0.00707
 19 Mn   -0.00000    0.02758    0.05258
 20 Mn    0.00000    0.00492   -0.28082
 21 O    -0.02004    0.11428    0.10224
 22 O     0.02004    0.11428    0.10224
 23 O    -0.00000    0.00874   -0.04041
 24 O     0.00000   -0.01310    1.68770
 25 Mn   -0.00000    0.02762   -2.49740
 26 Mn    0.00000   -0.00114    2.76697
 27 O    -0.92277   -0.00031   -1.01842
 28 O     0.92277   -0.00031   -1.01842
 29 O    -0.00000    0.00876    0.40169
 30 O    -0.00000    0.04802   -0.69288
 31 Mn    0.00000   -0.01135    0.29996
 32 Mn    0.00000   -0.09047   -0.31166
 33 O     0.02688    0.01679   -0.04662
 34 O    -0.02688    0.01679   -0.04662
 35 O     0.00000   -0.27535    0.32023
 36 O     0.00000   -0.00000    0.04596
 37 Mn   -0.00000    0.03373   -0.04697
 38 Mn   -0.00000    0.01305    0.01209
 39 O    -0.02603   -0.00666    0.01181
 40 O     0.02603   -0.00666    0.01181
 41 O     0.00000   -0.00644   -0.00627
 42 O     0.00000   -0.01938    0.00974
 43 Mn    0.00000   -0.02871    0.02239
 44 Mn   -0.00000    0.06458    0.07741
 45 O    -0.02557   -0.13062   -0.01691
 46 O     0.02557   -0.13062   -0.01691
 47 O    -0.00000    0.06241    0.03690
 48 O    -0.00000    0.00980    1.66496
 49 Mn   -0.00000    0.01109   -2.39775
 50 Mn   -0.00000    0.00080    2.74437
 51 O    -0.91760    0.00200   -1.01632
 52 O     0.91760    0.00200   -1.01632
 53 O    -0.00000    0.00657    0.46784
 54 O     0.00000   -0.01227   -0.63251
 55 Mn    0.00000   -0.15606    0.23828
 56 Mn   -0.00000    0.03986   -0.09198
 57 O    -0.02461    0.03547    0.04251
 58 O     0.02461    0.03547    0.04251
 59 O    -0.00000    0.07823    0.35209
 60 O     0.00000   -0.02693    0.03696
 61 Mn    0.00000   -0.00734   -0.05049
 62 Mn    0.00000   -0.01111   -0.00315
 63 O     0.00519   -0.00597    0.00854
 64 O    -0.00519   -0.00597    0.00854
 65 O    -0.00000    0.00972   -0.03234
 66 O    -0.00000    0.01282   -0.01773
 67 Mn    0.00000   -0.00040    0.02764
 68 Mn    0.00000   -0.04143    0.07664
 69 O     0.00961   -0.00690   -0.00438
 70 O    -0.00961   -0.00690   -0.00438
 71 O     0.00000   -0.02039   -0.06862
 72 N    -0.00000    0.13331    0.21235
 73 N     0.00000   -0.17619    0.08713

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn      Mn            
            O  O     O           
        OMn   O  MnO             
          O                      
       Mn   On  MnO              
        O Mn  O   Mn   O         
            O   OMn  O           
        Mn       O               
          OMn  Mn  OnO           
            O   OMn              
        OMn   O    OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.035033   23.665373    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.014552   24.170060    ( 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  06:19:09  -3.40   +inf  -566.383421    4      1      
iter:   2  06:22:05  -0.95  -2.04  -741.977545    3      1      
iter:   3  06:25:02  -2.00  -1.11  -602.576440    3      1      
iter:   4  06:27:57  -1.90  -1.46  -569.731962    3      1      
iter:   5  06:30:52  -2.08  -1.89  -565.637425    3      1      
iter:   6  06:33:47  -2.39  -2.27  -564.779507    4      1      
iter:   7  06:36:41  -2.47  -2.86  -565.401548    3      1      
iter:   8  06:39:35  -3.01  -2.24  -564.828664    3      1      
iter:   9  06:42:30  -3.37  -2.65  -564.760028    3      1      
iter:  10  06:45:27  -3.66  -2.86  -564.816159    3      1      
iter:  11  06:48:23  -3.83  -2.80  -564.744792    3      1      
iter:  12  06:51:19  -4.11  -3.14  -564.734398    3      1      
iter:  13  06:54:14  -4.29  -3.41  -564.731403    3      1      
iter:  14  06:57:11  -4.54  -3.55  -564.732412    3      1      
iter:  15  07:00:05  -4.78  -3.57  -564.741195    3      1      
iter:  16  07:03:00  -4.70  -3.18  -564.733212    3      1      
iter:  17  07:05:54  -4.96  -3.32  -564.730836    3      1      
iter:  18  07:08:49  -5.18  -3.62  -564.735268    3      1      
iter:  19  07:11:44  -5.49  -3.35  -564.734371    3      1      
iter:  20  07:14:39  -5.47  -3.38  -564.732486    3      1      
iter:  21  07:17:34  -4.97  -3.41  -564.735722    3      1      
iter:  22  07:20:30  -4.99  -3.27  -564.731220    3      1      
iter:  23  07:23:24  -5.51  -3.55  -564.732122    2      1      
iter:  24  07:26:19  -5.46  -3.52  -564.729070    2      1      
iter:  25  07:29:15  -5.66  -3.66  -564.729680    3      1      
iter:  26  07:32:09  -6.22  -3.64  -564.730291    2      1      
iter:  27  07:35:07  -4.83  -3.61  -564.768450    3      1      
iter:  28  07:38:03  -4.78  -2.87  -564.732108    3      1      
iter:  29  07:40:59  -5.56  -3.42  -564.731388    2      1      
iter:  30  07:43:57  -5.49  -3.49  -564.728754    3      1      
iter:  31  07:46:50  -5.64  -3.56  -564.728753    2      1      
iter:  32  07:49:46  -5.49  -3.65  -564.727337    2      1      
iter:  33  07:52:40  -5.49  -3.78  -564.726509    3      1      
iter:  34  07:55:35  -5.76  -3.59  -564.726727    3      1      
iter:  35  07:58:31  -6.03  -3.96  -564.726960    2      1      
iter:  36  08:01:25  -6.68  -4.07  -564.726885    2      1      
iter:  37  08:04:21  -7.03  -4.08  -564.726604    2      1      
iter:  38  08:07:17  -6.88  -4.35  -564.726533    2      1      
iter:  39  08:10:15  -6.91  -4.17  -564.726808    2      1      
iter:  40  08:13:06  -6.81  -4.16  -564.726422    2      1      
iter:  41  08:15:56  -6.51  -4.22  -564.726060    2      1      
iter:  42  08:18:44  -6.48  -4.10  -564.726358    2      1      
iter:  43  08:21:33  -6.67  -4.02  -564.726576    2      1      
iter:  44  08:24:21  -7.24  -4.28  -564.726403    2      1      
iter:  45  08:27:08  -7.44  -4.55  -564.726361    2      1      

Converged after 45 iterations.

Dipole moment: (-45.163762, -27.017211, 0.119392) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.751430
Potential:     -466.289359
External:        +0.000000
XC:            -466.565670
Entropy (-ST):   -2.956020
Local:          +27.855247
--------------------------
Free energy:   -566.204371
Extrapolated:  -564.726361

Fermi level: -5.90851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95907    0.13862
  0   328     -5.91014    0.11201
  0   329     -5.90582    0.10962
  0   330     -5.89847    0.10554

  1   327     -5.96236    0.28064
  1   328     -5.94734    0.26483
  1   329     -5.94291    0.26007
  1   330     -5.92601    0.24162



Forces in eV/Ang:
  0 O    -0.00000    0.00657    1.72792
  1 Mn    0.00000   -0.04495   -2.46211
  2 Mn    0.00000    0.00004    2.77240
  3 O    -0.91792   -0.00184   -1.01818
  4 O     0.91792   -0.00184   -1.01818
  5 O     0.00000   -0.00418    0.35153
  6 O     0.00000   -0.03430   -0.70356
  7 Mn   -0.00000    0.16659    0.24985
  8 Mn   -0.00000    0.01639   -0.64825
  9 O     0.02706   -0.05185   -0.01722
 10 O    -0.02706   -0.05185   -0.01722
 11 O    -0.00000    0.18577    0.33408
 12 O    -0.00000    0.02602   -0.03138
 13 Mn    0.00000   -0.03441   -0.00381
 14 Mn   -0.00000    0.01522    0.01744
 15 O    -0.00652    0.00157   -0.00291
 16 O     0.00652    0.00157   -0.00291
 17 O    -0.00000    0.03244    0.04104
 18 O    -0.00000    0.01683    0.00544
 19 Mn   -0.00000    0.02720    0.04669
 20 Mn    0.00000    0.00345   -0.29268
 21 O    -0.02103    0.11387    0.10072
 22 O     0.02103    0.11387    0.10072
 23 O    -0.00000    0.00810   -0.04933
 24 O     0.00000   -0.01299    1.69130
 25 Mn   -0.00000    0.02761   -2.49308
 26 Mn    0.00000   -0.00096    2.76681
 27 O    -0.92236   -0.00034   -1.01865
 28 O     0.92236   -0.00034   -1.01865
 29 O    -0.00000    0.00887    0.40235
 30 O    -0.00000    0.04788   -0.69295
 31 Mn    0.00000   -0.01139    0.30057
 32 Mn    0.00000   -0.09039   -0.31145
 33 O     0.02765    0.01681   -0.04649
 34 O    -0.02765    0.01681   -0.04649
 35 O     0.00000   -0.27531    0.32063
 36 O     0.00000    0.00073    0.04771
 37 Mn   -0.00000    0.03345   -0.04655
 38 Mn   -0.00000    0.01202    0.01280
 39 O    -0.02731   -0.00665    0.01041
 40 O     0.02731   -0.00665    0.01041
 41 O     0.00000   -0.00538   -0.00922
 42 O     0.00000   -0.01834    0.00814
 43 Mn    0.00000   -0.02872    0.01197
 44 Mn   -0.00000    0.06611    0.06746
 45 O    -0.02479   -0.13013   -0.02218
 46 O     0.02479   -0.13013   -0.02218
 47 O    -0.00000    0.06312    0.03018
 48 O    -0.00000    0.00987    1.66847
 49 Mn   -0.00000    0.01129   -2.39324
 50 Mn   -0.00000    0.00088    2.74439
 51 O    -0.91725    0.00210   -1.01654
 52 O     0.91725    0.00210   -1.01654
 53 O    -0.00000    0.00659    0.46864
 54 O     0.00000   -0.01225   -0.63273
 55 Mn    0.00000   -0.15615    0.23893
 56 Mn   -0.00000    0.03967   -0.09174
 57 O    -0.02385    0.03553    0.04269
 58 O     0.02385    0.03553    0.04269
 59 O    -0.00000    0.07825    0.35263
 60 O     0.00000   -0.02749    0.03910
 61 Mn    0.00000   -0.00857   -0.05259
 62 Mn    0.00000   -0.00862   -0.00325
 63 O     0.00381   -0.00480    0.00757
 64 O    -0.00381   -0.00480    0.00757
 65 O    -0.00000    0.00945   -0.03517
 66 O    -0.00000    0.01268   -0.01879
 67 Mn    0.00000    0.00006    0.02218
 68 Mn    0.00000   -0.04192    0.07323
 69 O     0.00828   -0.00716   -0.00496
 70 O    -0.00828   -0.00716   -0.00496
 71 O     0.00000   -0.02055   -0.07461
 72 N     0.00000   -0.34840   -0.11514
 73 N    -0.00000    0.35583    0.32585

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn      Mn            
            O  O     O           
        OMn   O  MnO             
          O                      
       Mn   On  MnO              
        O Mn  O   Mn   O         
            O   OMn  O           
        Mn       O               
          OMn  Mn  OnO           
            O   OMn              
        OMn   O    OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.033958   23.665369    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.016670   24.171523    ( 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  09:18:11  -3.88   +inf  -564.909847    3      1      
iter:   2  09:21:07  -2.17  -2.55  -589.672703    4      1      
iter:   3  09:24:01  -2.61  -1.50  -565.273404    3      1      
iter:   4  09:26:56  -2.98  -2.39  -565.040512    3      1      
iter:   5  09:29:50  -3.32  -2.46  -564.731150    3      1      
iter:   6  09:32:45  -3.75  -3.41  -564.729355    2      1      
iter:   7  09:35:39  -4.11  -3.75  -564.729036    3      1      
iter:   8  09:38:34  -4.44  -3.65  -564.728228    2      1      
iter:   9  09:41:29  -4.78  -3.90  -564.729441    2      1      
iter:  10  09:44:25  -4.91  -3.75  -564.729806    3      1      
iter:  11  09:47:21  -4.95  -3.62  -564.729483    3      1      
iter:  12  09:50:15  -5.21  -3.38  -564.727822    2      1      
iter:  13  09:53:11  -5.42  -3.84  -564.728622    2      1      
iter:  14  09:56:06  -5.74  -3.91  -564.727900    2      1      
iter:  15  09:59:02  -5.86  -3.99  -564.727928    2      1      
iter:  16  10:01:57  -6.14  -3.80  -564.727427    2      1      
iter:  17  10:04:52  -6.15  -4.01  -564.729231    2      1      
iter:  18  10:07:47  -6.08  -3.79  -564.727768    2      1      
iter:  19  10:10:42  -6.15  -3.84  -564.727567    2      1      
iter:  20  10:13:38  -6.09  -3.90  -564.727688    2      1      
iter:  21  10:16:33  -6.13  -3.95  -564.728484    2      1      
iter:  22  10:19:28  -6.25  -3.82  -564.727959    3      1      
iter:  23  10:22:22  -6.18  -3.97  -564.727315    2      1      
iter:  24  10:25:16  -6.43  -3.70  -564.727557    2      1      
iter:  25  10:28:12  -6.87  -4.32  -564.727460    2      1      
iter:  26  10:31:07  -6.93  -4.25  -564.727644    2      1      
iter:  27  10:34:04  -6.65  -4.27  -564.727331    2      1      
iter:  28  10:37:00  -6.54  -3.81  -564.727308    2      1      
iter:  29  10:39:56  -6.48  -4.34  -564.728247    2      1      
iter:  30  10:42:51  -6.54  -3.92  -564.727351    2      1      
iter:  31  10:45:45  -6.84  -4.08  -564.727356    2      1      
iter:  32  10:48:40  -7.05  -4.17  -564.727197    2      1      
iter:  33  10:51:36  -7.02  -4.22  -564.727701    2      1      
iter:  34  10:54:31  -6.92  -4.26  -564.727300    2      1      
iter:  35  10:57:26  -6.71  -4.11  -564.727010    2      1      
iter:  36  11:00:17  -6.65  -4.05  -564.727529    2      1      
iter:  37  11:03:05  -6.75  -4.22  -564.727451    2      1      
iter:  38  11:05:54  -6.90  -4.18  -564.727446    2      1      
iter:  39  11:08:44  -7.02  -4.44  -564.727110    2      1      
iter:  40  11:11:32  -7.27  -4.01  -564.727292    2      1      
iter:  41  11:14:19  -7.38  -4.48  -564.727265    2      1      
iter:  42  11:17:08  -7.12  -4.32  -564.727200    2      1      
iter:  43  11:19:56  -6.74  -4.22  -564.727059    2      1      
iter:  44  11:22:42  -6.68  -4.19  -564.727352    2      1      
iter:  45  11:25:21  -6.47  -4.21  -564.728551    2      1      
iter:  46  11:27:56  -6.69  -3.84  -564.727129    2      1      
iter:  47  11:30:32  -7.30  -4.31  -564.727201    2      1      
iter:  48  11:33:07  -7.62  -4.48  -564.727200    2      1      

Converged after 48 iterations.

Dipole moment: (-45.163614, -27.022832, 0.129655) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.165532
Potential:     -465.821245
External:        +0.000000
XC:            -466.445002
Entropy (-ST):   -2.955965
Local:          +27.851496
--------------------------
Free energy:   -566.205183
Extrapolated:  -564.727200

Fermi level: -5.89858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94957    0.13884
  0   328     -5.89989    0.11184
  0   329     -5.89557    0.10944
  0   330     -5.88786    0.10516

  1   327     -5.95151    0.27970
  1   328     -5.93721    0.26462
  1   329     -5.93346    0.26059
  1   330     -5.91600    0.24153



Forces in eV/Ang:
  0 O    -0.00000    0.00632    1.72310
  1 Mn    0.00000   -0.04481   -2.46454
  2 Mn    0.00000   -0.00016    2.77174
  3 O    -0.91858   -0.00186   -1.01887
  4 O     0.91858   -0.00186   -1.01887
  5 O     0.00000   -0.00431    0.35025
  6 O     0.00000   -0.03451   -0.70260
  7 Mn   -0.00000    0.16630    0.24971
  8 Mn   -0.00000    0.01603   -0.64735
  9 O     0.02705   -0.05175   -0.01657
 10 O    -0.02705   -0.05175   -0.01657
 11 O    -0.00000    0.18545    0.33558
 12 O    -0.00000    0.02591   -0.02936
 13 Mn    0.00000   -0.03455   -0.00364
 14 Mn   -0.00000    0.01512    0.01986
 15 O    -0.00551    0.00150   -0.00105
 16 O     0.00551    0.00150   -0.00105
 17 O    -0.00000    0.03312    0.04261
 18 O    -0.00000    0.01719    0.00464
 19 Mn   -0.00000    0.02822    0.05840
 20 Mn    0.00000    0.00216   -0.29157
 21 O    -0.02183    0.11463    0.11215
 22 O     0.02183    0.11463    0.11215
 23 O    -0.00000    0.01033   -0.03132
 24 O     0.00000   -0.01304    1.68645
 25 Mn   -0.00000    0.02726   -2.49518
 26 Mn    0.00000   -0.00101    2.76608
 27 O    -0.92312   -0.00054   -1.01937
 28 O     0.92312   -0.00054   -1.01937
 29 O    -0.00000    0.00881    0.40088
 30 O    -0.00000    0.04805   -0.69183
 31 Mn    0.00000   -0.01149    0.30013
 32 Mn    0.00000   -0.09029   -0.31053
 33 O     0.02755    0.01668   -0.04586
 34 O    -0.02755    0.01668   -0.04586
 35 O     0.00000   -0.27499    0.32212
 36 O     0.00000    0.00062    0.04912
 37 Mn   -0.00000    0.03346   -0.04634
 38 Mn   -0.00000    0.01195    0.01523
 39 O    -0.02685   -0.00661    0.01235
 40 O     0.02685   -0.00661    0.01235
 41 O     0.00000   -0.00607   -0.00548
 42 O     0.00000   -0.01882    0.00738
 43 Mn    0.00000   -0.02883    0.02585
 44 Mn   -0.00000    0.06661    0.07170
 45 O    -0.02836   -0.13031   -0.00248
 46 O     0.02836   -0.13031   -0.00248
 47 O    -0.00000    0.06051    0.04657
 48 O    -0.00000    0.01017    1.66360
 49 Mn   -0.00000    0.01148   -2.39523
 50 Mn   -0.00000    0.00112    2.74366
 51 O    -0.91798    0.00234   -1.01724
 52 O     0.91798    0.00234   -1.01724
 53 O    -0.00000    0.00676    0.46706
 54 O     0.00000   -0.01222   -0.63176
 55 Mn    0.00000   -0.15574    0.23875
 56 Mn   -0.00000    0.04002   -0.09086
 57 O    -0.02388    0.03557    0.04341
 58 O     0.02388    0.03557    0.04341
 59 O    -0.00000    0.07821    0.35405
 60 O     0.00000   -0.02738    0.04042
 61 Mn    0.00000   -0.00823   -0.05265
 62 Mn    0.00000   -0.00784   -0.00113
 63 O     0.00489   -0.00496    0.00924
 64 O    -0.00489   -0.00496    0.00924
 65 O    -0.00000    0.00959   -0.03085
 66 O    -0.00000    0.01265   -0.01889
 67 Mn    0.00000   -0.00073    0.03394
 68 Mn    0.00000   -0.04120    0.07522
 69 O     0.00727   -0.00786    0.00513
 70 O    -0.00727   -0.00786    0.00513
 71 O     0.00000   -0.02020   -0.06141
 72 N    -0.00000    0.01157    0.10495
 73 N     0.00000   -0.03835    0.13281

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn      Mn            
            O  O     O           
        OMn   O  MnO             
          O                      
       Mn   On  MnO              
        O Mn  O   Mn   O         
            O   OMn  O           
        Mn       O               
          OMn  Mn  OnO           
            O   OMn              
        OMn   O    OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.034660   23.667151    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.017160   24.173091    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:02:03  -3.92   +inf  -565.117253    3      1      
iter:   2  12:04:59  -1.91  -2.38  -611.301173    4      1      
iter:   3  12:07:55  -2.31  -1.44  -566.389244    3      1      
iter:   4  12:10:50  -2.67  -2.15  -564.924473    4      1      
iter:   5  12:13:45  -3.09  -2.54  -564.760167    3      1      
iter:   6  12:16:39  -3.46  -2.97  -564.730860    2      1      
iter:   7  12:19:34  -3.82  -3.60  -564.730709    2      1      
iter:   8  12:22:28  -4.11  -3.49  -564.729763    2      1      
iter:   9  12:25:24  -4.16  -3.47  -564.738173    3      1      
iter:  10  12:28:20  -4.57  -3.25  -564.729837    3      1      
iter:  11  12:31:15  -4.86  -3.66  -564.727679    3      1      
iter:  12  12:34:12  -5.03  -3.88  -564.727903    2      1      
iter:  13  12:37:07  -5.29  -3.84  -564.727738    2      1      
iter:  14  12:40:04  -5.29  -4.17  -564.729070    2      1      
iter:  15  12:43:00  -5.68  -3.74  -564.727437    2      1      
iter:  16  12:45:56  -5.91  -4.12  -564.727652    2      1      
iter:  17  12:48:51  -6.10  -4.33  -564.727870    2      1      
iter:  18  12:51:47  -6.20  -4.32  -564.727791    2      1      
iter:  19  12:54:42  -6.48  -4.26  -564.727546    2      1      
iter:  20  12:57:37  -6.57  -4.32  -564.727483    2      1      
iter:  21  13:00:32  -6.41  -4.27  -564.728760    2      1      
iter:  22  13:03:27  -6.68  -3.88  -564.727704    2      1      
iter:  23  13:06:23  -6.84  -4.35  -564.727500    2      1      
iter:  24  13:09:17  -7.07  -4.47  -564.727523    2      1      
iter:  25  13:12:12  -6.87  -4.50  -564.727903    2      1      
iter:  26  13:15:06  -7.14  -4.33  -564.727657    2      1      
iter:  27  13:18:04  -7.04  -4.49  -564.727300    2      1      
iter:  28  13:20:59  -7.15  -4.15  -564.727647    2      1      
iter:  29  13:23:56  -7.35  -4.46  -564.727665    2      1      
iter:  30  13:26:51  -7.87  -4.73  -564.727630    2      1      

Converged after 30 iterations.

Dipole moment: (-45.163837, -27.018098, 0.120455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.343323
Potential:     -465.979602
External:        +0.000000
XC:            -466.467695
Entropy (-ST):   -2.955753
Local:          +27.854221
--------------------------
Free energy:   -566.205507
Extrapolated:  -564.727630

Fermi level: -5.90753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95813    0.13864
  0   328     -5.90919    0.11204
  0   329     -5.90474    0.10956
  0   330     -5.89740    0.10549

  1   327     -5.96119    0.28046
  1   328     -5.94636    0.26484
  1   329     -5.94199    0.26014
  1   330     -5.92491    0.24149



Forces in eV/Ang:
  0 O    -0.00000    0.00657    1.72554
  1 Mn    0.00000   -0.04490   -2.46474
  2 Mn    0.00000   -0.00004    2.77240
  3 O    -0.91878   -0.00186   -1.01792
  4 O     0.91878   -0.00186   -1.01792
  5 O     0.00000   -0.00414    0.35067
  6 O     0.00000   -0.03431   -0.70362
  7 Mn   -0.00000    0.16657    0.24946
  8 Mn   -0.00000    0.01636   -0.64775
  9 O     0.02644   -0.05178   -0.01731
 10 O    -0.02644   -0.05178   -0.01731
 11 O    -0.00000    0.18575    0.33323
 12 O    -0.00000    0.02608   -0.03145
 13 Mn    0.00000   -0.03507   -0.00391
 14 Mn   -0.00000    0.01470    0.01779
 15 O    -0.00563    0.00267   -0.00238
 16 O     0.00563    0.00267   -0.00238
 17 O    -0.00000    0.03274    0.04041
 18 O    -0.00000    0.01804    0.00572
 19 Mn   -0.00000    0.02784    0.05099
 20 Mn    0.00000    0.00418   -0.28962
 21 O    -0.02126    0.11401    0.10473
 22 O     0.02126    0.11401    0.10473
 23 O    -0.00000    0.00894   -0.04073
 24 O     0.00000   -0.01302    1.68901
 25 Mn   -0.00000    0.02749   -2.49559
 26 Mn    0.00000   -0.00094    2.76676
 27 O    -0.92332   -0.00036   -1.01839
 28 O     0.92332   -0.00036   -1.01839
 29 O    -0.00000    0.00875    0.40124
 30 O    -0.00000    0.04787   -0.69309
 31 Mn    0.00000   -0.01141    0.30030
 32 Mn    0.00000   -0.09049   -0.31095
 33 O     0.02691    0.01677   -0.04665
 34 O    -0.02691    0.01677   -0.04665
 35 O     0.00000   -0.27534    0.31978
 36 O     0.00000    0.00046    0.04677
 37 Mn   -0.00000    0.03358   -0.04674
 38 Mn   -0.00000    0.01278    0.01320
 39 O    -0.02734   -0.00674    0.01138
 40 O     0.02734   -0.00674    0.01138
 41 O     0.00000   -0.00575   -0.00840
 42 O     0.00000   -0.01971    0.00855
 43 Mn    0.00000   -0.02878    0.01817
 44 Mn   -0.00000    0.06524    0.07119
 45 O    -0.02588   -0.13022   -0.01416
 46 O     0.02588   -0.13022   -0.01416
 47 O    -0.00000    0.06193    0.03816
 48 O    -0.00000    0.00992    1.66618
 49 Mn   -0.00000    0.01136   -2.39590
 50 Mn   -0.00000    0.00093    2.74430
 51 O    -0.91819    0.00217   -1.01630
 52 O     0.91819    0.00217   -1.01630
 53 O    -0.00000    0.00660    0.46748
 54 O     0.00000   -0.01228   -0.63288
 55 Mn    0.00000   -0.15612    0.23854
 56 Mn   -0.00000    0.03989   -0.09123
 57 O    -0.02450    0.03552    0.04261
 58 O     0.02450    0.03552    0.04261
 59 O    -0.00000    0.07823    0.35147
 60 O     0.00000   -0.02731    0.03760
 61 Mn    0.00000   -0.00801   -0.05187
 62 Mn    0.00000   -0.00902   -0.00248
 63 O     0.00506   -0.00562    0.00785
 64 O    -0.00506   -0.00562    0.00785
 65 O    -0.00000    0.00983   -0.03405
 66 O    -0.00000    0.01282   -0.01827
 67 Mn    0.00000   -0.00042    0.02629
 68 Mn    0.00000   -0.04148    0.07442
 69 O     0.00838   -0.00723   -0.00229
 70 O    -0.00838   -0.00723   -0.00229
 71 O     0.00000   -0.02026   -0.07063
 72 N    -0.00000    0.03337    0.10822
 73 N     0.00000   -0.06417    0.10211

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn      Mn            
            O  O     O           
        OMn   O  MnO             
          O                      
       Mn   On  MnO              
        O Mn  O   Mn   O         
            O   OMn  O           
        Mn       O               
          OMn  Mn  OnO           
            O   OMn              
        OMn   O    OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.035333   23.669548    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.018158   24.175462    ( 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  14:28:22  -4.01   +inf  -565.053007    3      1      
iter:   2  14:31:18  -1.85  -2.39  -614.959040    4      1      
iter:   3  14:34:16  -2.32  -1.42  -566.487866    3      1      
iter:   4  14:37:11  -2.78  -2.09  -565.012348    3      1      
iter:   5  14:40:06  -3.04  -2.51  -564.748044    3      1      
iter:   6  14:43:02  -3.45  -3.12  -564.728671    3      1      
iter:   7  14:45:57  -3.79  -3.73  -564.733425    3      1      
iter:   8  14:48:52  -4.12  -3.44  -564.728793    2      1      
iter:   9  14:51:48  -4.42  -3.84  -564.731304    2      1      
iter:  10  14:54:45  -4.56  -3.72  -564.732042    3      1      
iter:  11  14:57:41  -4.72  -3.46  -564.728512    3      1      
iter:  12  15:00:38  -5.08  -3.82  -564.729631    2      1      
iter:  13  15:03:33  -5.26  -3.87  -564.728589    2      1      
iter:  14  15:06:30  -5.53  -4.13  -564.729425    2      1      
iter:  15  15:09:26  -5.68  -3.89  -564.728560    2      1      
iter:  16  15:12:21  -5.86  -4.34  -564.728720    2      1      
iter:  17  15:15:17  -6.06  -4.14  -564.729284    2      1      
iter:  18  15:18:12  -6.01  -3.85  -564.728247    2      1      
iter:  19  15:21:08  -6.22  -3.91  -564.728581    2      1      
iter:  20  15:24:02  -6.23  -4.24  -564.728377    2      1      
iter:  21  15:26:59  -6.47  -4.01  -564.728503    2      1      
iter:  22  15:29:55  -6.85  -4.24  -564.728448    2      1      
iter:  23  15:32:51  -6.95  -4.30  -564.728203    2      1      
iter:  24  15:35:47  -7.10  -4.52  -564.728518    2      1      
iter:  25  15:38:41  -7.29  -4.31  -564.728272    2      1      
iter:  26  15:41:36  -7.22  -4.51  -564.728316    2      1      
iter:  27  15:44:31  -7.04  -4.39  -564.728170    2      1      
iter:  28  15:47:27  -7.16  -4.27  -564.728209    2      1      
iter:  29  15:50:25  -7.45  -4.62  -564.728382    2      1      

Converged after 29 iterations.

Dipole moment: (-45.163922, -27.019086, 0.123241) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.300035
Potential:     -465.946999
External:        +0.000000
XC:            -466.457516
Entropy (-ST):   -2.955186
Local:          +27.853691
--------------------------
Free energy:   -566.205975
Extrapolated:  -564.728382

Fermi level: -5.90555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95584    0.13848
  0   328     -5.90761    0.11226
  0   329     -5.90294    0.10966
  0   330     -5.89575    0.10567

  1   327     -5.95956    0.28081
  1   328     -5.94468    0.26515
  1   329     -5.93966    0.25976
  1   330     -5.92273    0.24126



Forces in eV/Ang:
  0 O    -0.00000    0.00707    1.72318
  1 Mn    0.00000   -0.04476   -2.46774
  2 Mn   -0.00000    0.00064    2.77229
  3 O    -0.91884   -0.00161   -1.01865
  4 O     0.91884   -0.00161   -1.01865
  5 O     0.00000   -0.00414    0.35054
  6 O     0.00000   -0.03448   -0.70253
  7 Mn   -0.00000    0.16601    0.24994
  8 Mn   -0.00000    0.01535   -0.64896
  9 O     0.02642   -0.05222   -0.01725
 10 O    -0.02642   -0.05222   -0.01725
 11 O    -0.00000    0.18529    0.33394
 12 O    -0.00000    0.02602   -0.03184
 13 Mn    0.00000   -0.03719   -0.00423
 14 Mn   -0.00000    0.01616    0.01646
 15 O    -0.00599    0.00333   -0.00202
 16 O     0.00599    0.00333   -0.00202
 17 O    -0.00000    0.03330    0.04325
 18 O    -0.00000    0.01645    0.00691
 19 Mn   -0.00000    0.02659    0.04911
 20 Mn    0.00000    0.00525   -0.28915
 21 O    -0.02135    0.11391    0.10684
 22 O     0.02135    0.11391    0.10684
 23 O    -0.00000    0.00867   -0.03962
 24 O     0.00000   -0.01321    1.68631
 25 Mn   -0.00000    0.02796   -2.49986
 26 Mn    0.00000   -0.00123    2.76679
 27 O    -0.92341   -0.00019   -1.01920
 28 O     0.92341   -0.00019   -1.01920
 29 O    -0.00000    0.00901    0.40116
 30 O    -0.00000    0.04804   -0.69211
 31 Mn    0.00000   -0.01139    0.30032
 32 Mn    0.00000   -0.08955   -0.31224
 33 O     0.02697    0.01671   -0.04666
 34 O    -0.02697    0.01671   -0.04666
 35 O     0.00000   -0.27489    0.32056
 36 O     0.00000   -0.00011    0.04695
 37 Mn   -0.00000    0.03408   -0.04671
 38 Mn   -0.00000    0.01277    0.01149
 39 O    -0.02697   -0.00674    0.01142
 40 O     0.02697   -0.00674    0.01142
 41 O     0.00000   -0.00724   -0.00614
 42 O     0.00000   -0.01814    0.00961
 43 Mn    0.00000   -0.02867    0.01549
 44 Mn   -0.00000    0.06540    0.07317
 45 O    -0.02653   -0.13082   -0.01218
 46 O     0.02653   -0.13082   -0.01218
 47 O    -0.00000    0.06252    0.03905
 48 O    -0.00000    0.00956    1.66375
 49 Mn   -0.00000    0.01075   -2.40006
 50 Mn   -0.00000    0.00055    2.74417
 51 O    -0.91820    0.00175   -1.01697
 52 O     0.91820    0.00175   -1.01697
 53 O    -0.00000    0.00640    0.46759
 54 O     0.00000   -0.01221   -0.63120
 55 Mn    0.00000   -0.15556    0.23907
 56 Mn   -0.00000    0.03994   -0.09255
 57 O    -0.02449    0.03599    0.04279
 58 O     0.02449    0.03599    0.04279
 59 O    -0.00000    0.07827    0.35273
 60 O     0.00000   -0.02668    0.03783
 61 Mn    0.00000   -0.00675   -0.05051
 62 Mn    0.00000   -0.01099   -0.00402
 63 O     0.00494   -0.00585    0.00823
 64 O    -0.00494   -0.00585    0.00823
 65 O    -0.00000    0.01000   -0.03155
 66 O    -0.00000    0.01282   -0.01771
 67 Mn    0.00000    0.00060    0.02450
 68 Mn    0.00000   -0.04271    0.07558
 69 O     0.00799   -0.00709    0.00022
 70 O    -0.00799   -0.00709    0.00022
 71 O     0.00000   -0.02047   -0.06994
 72 N    -0.00000    0.04430    0.12587
 73 N     0.00000   -0.08489    0.06986

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn      Mn            
            O  O     O           
        OMn   O  MnO             
          O                      
       Mn   On  MnO              
        O Mn  O   Mn   O         
            O   OMn  O           
        Mn       O               
          OMn  Mn  OnO           
            O   OMn              
        OMn   O    OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.039690   23.687274    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.024192   24.190737    ( 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  16:27:59  -2.77   +inf  -567.397197    3      1      
iter:   2  16:30:56  -0.68  -1.95  -819.125254    3      1      
iter:   3  16:33:53  -1.84  -1.05  -623.982916    3      1      
iter:   4  16:36:49  -1.73  -1.40  -575.428474    3      1      
iter:   5  16:39:45  -1.90  -1.76  -566.778202    4      1      
iter:   6  16:42:41  -2.09  -2.03  -564.839312    4      1      
iter:   7  16:45:36  -2.06  -2.70  -566.910939    3      1      
iter:   8  16:48:32  -2.62  -2.00  -565.190852    4      1      
iter:   9  16:51:28  -2.98  -2.33  -564.793453    3      1      
iter:  10  16:54:23  -3.33  -2.74  -564.787357    3      1      
iter:  11  16:57:20  -3.41  -2.87  -564.836515    3      1      
iter:  12  17:00:17  -3.58  -2.70  -564.764638    3      1      
iter:  13  17:03:13  -3.94  -3.04  -564.739948    2      1      
iter:  14  17:06:11  -4.06  -3.37  -564.752210    2      1      
iter:  15  17:09:08  -4.43  -3.02  -564.749176    2      1      
iter:  16  17:12:03  -4.48  -3.16  -564.741814    3      1      
iter:  17  17:14:59  -4.70  -3.30  -564.738115    3      1      
iter:  18  17:17:54  -4.69  -3.44  -564.737738    3      1      
iter:  19  17:20:50  -4.89  -3.48  -564.741847    2      1      
iter:  20  17:23:46  -4.97  -3.27  -564.738539    2      1      
iter:  21  17:26:41  -4.58  -3.36  -564.761532    3      1      
iter:  22  17:29:37  -4.71  -2.89  -564.737463    3      1      
iter:  23  17:32:33  -5.11  -3.53  -564.739030    3      1      
iter:  24  17:35:29  -5.54  -3.36  -564.735790    2      1      
iter:  25  17:38:26  -5.59  -3.55  -564.734575    2      1      
iter:  26  17:41:22  -5.94  -3.77  -564.734648    2      1      
iter:  27  17:44:20  -5.55  -3.71  -564.733662    2      1      
iter:  28  17:47:16  -5.51  -3.82  -564.733443    2      1      
iter:  29  17:50:11  -5.17  -3.61  -564.738816    3      1      
iter:  30  17:53:08  -5.20  -3.26  -564.733120    3      1      
iter:  31  17:56:04  -5.51  -3.82  -564.736844    2      1      
iter:  32  17:59:00  -6.04  -3.46  -564.732907    2      1      
iter:  33  18:01:58  -6.67  -3.87  -564.732837    2      1      
iter:  34  18:04:55  -6.54  -3.90  -564.732876    2      1      
iter:  35  18:07:50  -6.30  -3.95  -564.732539    2      1      
iter:  36  18:10:47  -5.90  -3.83  -564.731919    2      1      
iter:  37  18:13:42  -5.35  -3.92  -564.734950    3      1      
iter:  38  18:16:37  -5.32  -3.27  -564.733656    3      1      
iter:  39  18:19:32  -5.75  -3.66  -564.733175    2      1      
iter:  40  18:22:26  -6.40  -3.79  -564.732022    2      1      
iter:  41  18:25:22  -7.09  -4.17  -564.731946    2      1      
iter:  42  18:28:18  -7.08  -4.22  -564.732014    2      1      
iter:  43  18:31:14  -6.69  -4.30  -564.732112    2      1      
iter:  44  18:34:11  -6.54  -4.05  -564.731712    2      1      
iter:  45  18:37:07  -5.87  -4.07  -564.732832    2      1      
iter:  46  18:40:04  -5.87  -3.37  -564.731933    2      1      
iter:  47  18:43:00  -6.53  -4.22  -564.731679    2      1      
iter:  48  18:45:56  -7.02  -4.38  -564.731740    2      1      
iter:  49  18:48:53  -7.23  -4.48  -564.731603    2      1      
iter:  50  18:51:46  -7.55  -4.43  -564.731579    2      1      

Converged after 50 iterations.

Dipole moment: (-45.163802, -27.017800, 0.120981) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.069366
Potential:     -465.751887
External:        +0.000000
XC:            -466.423153
Entropy (-ST):   -2.955884
Local:          +27.852037
--------------------------
Free energy:   -566.209521
Extrapolated:  -564.731579

Fermi level: -5.90771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95829    0.13863
  0   328     -5.90938    0.11204
  0   329     -5.90497    0.10959
  0   330     -5.89757    0.10549

  1   327     -5.96141    0.28050
  1   328     -5.94658    0.26488
  1   329     -5.94222    0.26020
  1   330     -5.92502    0.24141



Forces in eV/Ang:
  0 O    -0.00000    0.00423    1.72603
  1 Mn    0.00000   -0.04580   -2.46865
  2 Mn    0.00000   -0.00223    2.77173
  3 O    -0.91801   -0.00242   -1.01891
  4 O     0.91801   -0.00242   -1.01891
  5 O     0.00000   -0.00547    0.34965
  6 O     0.00000   -0.03473   -0.70470
  7 Mn   -0.00000    0.16628    0.24982
  8 Mn   -0.00000    0.01523   -0.64829
  9 O     0.02762   -0.05193   -0.01745
 10 O    -0.02762   -0.05193   -0.01745
 11 O    -0.00000    0.18558    0.33496
 12 O    -0.00000    0.02592   -0.03006
 13 Mn    0.00000   -0.03489   -0.00401
 14 Mn   -0.00000    0.01484    0.01801
 15 O    -0.00611    0.00163   -0.00196
 16 O     0.00611    0.00163   -0.00196
 17 O    -0.00000    0.03259    0.04168
 18 O    -0.00000    0.01703    0.00562
 19 Mn   -0.00000    0.02773    0.05108
 20 Mn    0.00000    0.00598   -0.29338
 21 O    -0.02204    0.11605    0.10616
 22 O     0.02204    0.11605    0.10616
 23 O    -0.00000    0.00909   -0.04301
 24 O     0.00000   -0.01213    1.68979
 25 Mn   -0.00000    0.02609   -2.49499
 26 Mn    0.00000   -0.00009    2.76563
 27 O    -0.92265   -0.00134   -1.01949
 28 O     0.92265   -0.00134   -1.01949
 29 O    -0.00000    0.00934    0.40016
 30 O    -0.00000    0.04807   -0.69312
 31 Mn    0.00000   -0.01202    0.30018
 32 Mn    0.00000   -0.09010   -0.31148
 33 O     0.02809    0.01636   -0.04658
 34 O    -0.02809    0.01636   -0.04658
 35 O     0.00000   -0.27531    0.32149
 36 O     0.00000    0.00054    0.04873
 37 Mn   -0.00000    0.03377   -0.04644
 38 Mn   -0.00000    0.01250    0.01324
 39 O    -0.02710   -0.00682    0.01159
 40 O     0.02710   -0.00682    0.01159
 41 O     0.00000   -0.00552   -0.00765
 42 O     0.00000   -0.01885    0.00855
 43 Mn    0.00000   -0.02870    0.01946
 44 Mn   -0.00000    0.06576    0.07528
 45 O    -0.02910   -0.13344   -0.00916
 46 O     0.02910   -0.13344   -0.00916
 47 O    -0.00000    0.06202    0.03587
 48 O    -0.00000    0.01146    1.66623
 49 Mn   -0.00000    0.01364   -2.39684
 50 Mn   -0.00000    0.00228    2.74401
 51 O    -0.91746    0.00367   -1.01733
 52 O     0.91746    0.00367   -1.01733
 53 O    -0.00000    0.00744    0.46668
 54 O     0.00000   -0.01206   -0.63435
 55 Mn    0.00000   -0.15518    0.23878
 56 Mn   -0.00000    0.04059   -0.09196
 57 O    -0.02334    0.03604    0.04260
 58 O     0.02334    0.03604    0.04260
 59 O    -0.00000    0.07836    0.35366
 60 O     0.00000   -0.02729    0.03982
 61 Mn    0.00000   -0.00812   -0.05182
 62 Mn    0.00000   -0.00839   -0.00274
 63 O     0.00423   -0.00486    0.00846
 64 O    -0.00423   -0.00486    0.00846
 65 O    -0.00000    0.00963   -0.03371
 66 O    -0.00000    0.01282   -0.01838
 67 Mn    0.00000   -0.00038    0.02653
 68 Mn    0.00000   -0.04340    0.07558
 69 O     0.00818   -0.00726   -0.00232
 70 O    -0.00818   -0.00726   -0.00232
 71 O     0.00000   -0.02048   -0.07086
 72 N    -0.00000    0.14833    0.15855
 73 N     0.00000   -0.10777    0.06714

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn      Mn            
            O  O     O           
        OMn   O  MnO             
          O                      
       Mn   On  MnO              
        O Mn  O   Mn   O         
            O   OMn  O           
        Mn       O               
          OMn  Mn  OnO           
            O   OMn              
        OMn   O    OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.049873   23.725957    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.036830   24.224082    ( 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  19:25:39  -2.23   +inf  -565.448685    3      1      
iter:   2  19:28:34  -1.51  -2.25  -650.280424    3      1      
iter:   3  19:31:30  -2.13  -1.29  -573.812422    3      1      
iter:   4  19:34:24  -2.25  -1.79  -565.171782    3      1      
iter:   5  19:37:19  -2.56  -2.40  -564.795457    3      1      
iter:   6  19:40:14  -3.01  -2.82  -564.755170    3      1      
iter:   7  19:43:09  -3.24  -3.10  -564.806614    3      1      
iter:   8  19:46:05  -3.62  -2.75  -564.749727    3      1      
iter:   9  19:49:01  -3.88  -3.28  -564.748226    2      1      
iter:  10  19:51:58  -3.94  -3.32  -564.744191    3      1      
iter:  11  19:54:55  -3.66  -3.43  -564.801899    3      1      
iter:  12  19:57:52  -4.06  -2.85  -564.783068    3      1      
iter:  13  20:00:50  -3.95  -2.89  -564.849096    3      1      
iter:  14  20:03:47  -3.98  -2.63  -564.747078    3      1      
iter:  15  20:06:43  -4.39  -3.31  -564.752844    2      1      
iter:  16  20:09:40  -4.88  -3.21  -564.744038    2      1      
iter:  17  20:12:36  -5.07  -3.68  -564.742887    2      1      
iter:  18  20:15:32  -5.12  -3.75  -564.743548    3      1      
iter:  19  20:18:29  -5.15  -3.56  -564.753054    2      1      
iter:  20  20:21:26  -5.06  -3.21  -564.745406    2      1      
iter:  21  20:24:22  -4.77  -3.41  -564.746307    3      1      
iter:  22  20:27:17  -4.99  -3.31  -564.743650    2      1      
iter:  23  20:30:14  -5.38  -3.51  -564.743677    2      1      
iter:  24  20:33:11  -5.63  -3.56  -564.742892    3      1      
iter:  25  20:36:07  -5.82  -3.72  -564.741258    3      1      
iter:  26  20:39:04  -5.83  -3.81  -564.744236    2      1      
iter:  27  20:42:00  -5.66  -3.53  -564.742678    2      1      
iter:  28  20:44:56  -5.29  -3.70  -564.744039    2      1      
iter:  29  20:47:55  -5.30  -3.39  -564.742715    2      1      
iter:  30  20:50:51  -5.40  -3.69  -564.743278    3      1      
iter:  31  20:53:50  -5.61  -3.48  -564.744003    3      1      
iter:  32  20:56:50  -5.90  -3.58  -564.741052    2      1      
iter:  33  20:59:47  -6.50  -3.98  -564.741112    2      1      
iter:  34  21:02:43  -6.12  -4.21  -564.742381    2      1      
iter:  35  21:05:40  -5.99  -3.75  -564.741201    2      1      
iter:  36  21:08:36  -5.59  -3.91  -564.744053    3      1      
iter:  37  21:11:32  -5.54  -3.50  -564.741160    3      1      
iter:  38  21:14:28  -5.64  -3.67  -564.743491    2      1      
iter:  39  21:17:23  -6.25  -3.62  -564.741742    2      1      
iter:  40  21:20:20  -6.53  -3.96  -564.741056    2      1      
iter:  41  21:23:17  -6.79  -4.25  -564.741645    2      1      
iter:  42  21:26:14  -6.42  -4.06  -564.741481    2      1      
iter:  43  21:29:12  -6.06  -3.85  -564.741939    3      1      
iter:  44  21:32:09  -5.73  -3.88  -564.741766    2      1      
iter:  45  21:35:06  -5.91  -3.56  -564.741236    2      1      
iter:  46  21:38:03  -6.22  -4.10  -564.742240    2      1      
iter:  47  21:40:58  -6.66  -3.82  -564.741023    2      1      
iter:  48  21:43:54  -7.13  -4.41  -564.741198    2      1      
iter:  49  21:46:50  -6.90  -4.45  -564.741236    2      1      
iter:  50  21:49:46  -6.42  -4.14  -564.741903    2      1      
iter:  51  21:52:36  -6.24  -3.90  -564.741091    2      1      
iter:  52  21:55:26  -6.06  -4.21  -564.741053    2      1      
iter:  53  21:58:05  -6.16  -3.59  -564.741509    2      1      
iter:  54  22:00:42  -6.63  -4.18  -564.741223    2      1      
iter:  55  22:03:19  -7.11  -4.20  -564.741057    2      1      
iter:  56  22:05:56  -7.37  -4.66  -564.741043    2      1      
iter:  57  22:08:33  -6.92  -4.51  -564.741215    2      1      
iter:  58  22:11:09  -6.37  -4.34  -564.743060    2      1      
iter:  59  22:13:46  -6.31  -3.70  -564.740690    2      1      
iter:  60  22:16:23  -6.35  -4.14  -564.741208    2      1      
iter:  61  22:18:59  -6.57  -3.88  -564.741140    2      1      
iter:  62  22:21:36  -7.36  -4.46  -564.741123    2      1      
iter:  63  22:24:13  -7.57  -4.67  -564.741047    2      1      

Converged after 63 iterations.

Dipole moment: (-45.163869, -27.015076, 0.116711) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.064843
Potential:     -465.759016
External:        +0.000000
XC:            -466.416463
Entropy (-ST):   -2.955926
Local:          +27.847552
--------------------------
Free energy:   -566.219010
Extrapolated:  -564.741047

Fermi level: -5.91118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96202    0.13876
  0   328     -5.91264    0.11192
  0   329     -5.90828    0.10950
  0   330     -5.90074    0.10531

  1   327     -5.96439    0.27998
  1   328     -5.94991    0.26473
  1   329     -5.94588    0.26040
  1   330     -5.92859    0.24152



Forces in eV/Ang:
  0 O    -0.00000    0.00976    1.72516
  1 Mn    0.00000   -0.04340   -2.46011
  2 Mn   -0.00000    0.00274    2.77221
  3 O    -0.91828   -0.00083   -1.01827
  4 O     0.91828   -0.00083   -1.01827
  5 O     0.00000   -0.00228    0.35136
  6 O     0.00000   -0.03399   -0.70288
  7 Mn   -0.00000    0.16693    0.24957
  8 Mn   -0.00000    0.01791   -0.64781
  9 O     0.02667   -0.05140   -0.01668
 10 O    -0.02667   -0.05140   -0.01668
 11 O    -0.00000    0.18584    0.33484
 12 O    -0.00000    0.02611   -0.03049
 13 Mn    0.00000   -0.03537   -0.00450
 14 Mn   -0.00000    0.01565    0.01849
 15 O    -0.00542    0.00208   -0.00157
 16 O     0.00542    0.00208   -0.00157
 17 O    -0.00000    0.03279    0.04299
 18 O    -0.00000    0.01717    0.00482
 19 Mn   -0.00000    0.02895    0.05569
 20 Mn   -0.00000    0.00843   -0.30574
 21 O    -0.02276    0.11831    0.11051
 22 O     0.02276    0.11831    0.11051
 23 O    -0.00000    0.00880   -0.04495
 24 O     0.00000   -0.01465    1.68799
 25 Mn   -0.00000    0.02894   -2.49715
 26 Mn    0.00000   -0.00225    2.76732
 27 O    -0.92277    0.00068   -1.01871
 28 O     0.92277    0.00068   -1.01871
 29 O    -0.00000    0.00787    0.40220
 30 O    -0.00000    0.04784   -0.69324
 31 Mn    0.00000   -0.01072    0.30053
 32 Mn    0.00000   -0.09106   -0.31109
 33 O     0.02737    0.01728   -0.04619
 34 O    -0.02737    0.01728   -0.04619
 35 O     0.00000   -0.27525    0.32135
 36 O     0.00000    0.00036    0.04734
 37 Mn   -0.00000    0.03430   -0.04684
 38 Mn   -0.00000    0.01192    0.01389
 39 O    -0.02658   -0.00652    0.01164
 40 O     0.02658   -0.00652    0.01164
 41 O     0.00000   -0.00562   -0.00519
 42 O     0.00000   -0.01912    0.00779
 43 Mn    0.00000   -0.02882    0.02458
 44 Mn   -0.00000    0.06560    0.07623
 45 O    -0.03291   -0.13766    0.00226
 46 O     0.03291   -0.13766    0.00226
 47 O    -0.00000    0.06234    0.03491
 48 O    -0.00000    0.00825    1.66623
 49 Mn   -0.00000    0.00853   -2.39447
 50 Mn    0.00000   -0.00054    2.74356
 51 O    -0.91765    0.00012   -1.01663
 52 O     0.91765    0.00012   -1.01663
 53 O    -0.00000    0.00567    0.46826
 54 O     0.00000   -0.01253   -0.63111
 55 Mn    0.00000   -0.15719    0.23888
 56 Mn   -0.00000    0.03898   -0.09116
 57 O    -0.02419    0.03464    0.04315
 58 O     0.02419    0.03464    0.04315
 59 O    -0.00000    0.07813    0.35327
 60 O     0.00000   -0.02742    0.03938
 61 Mn    0.00000   -0.00876   -0.05267
 62 Mn    0.00000   -0.00894   -0.00236
 63 O     0.00487   -0.00539    0.00870
 64 O    -0.00487   -0.00539    0.00870
 65 O    -0.00000    0.00979   -0.03195
 66 O    -0.00000    0.01301   -0.01853
 67 Mn    0.00000   -0.00136    0.03108
 68 Mn    0.00000   -0.04503    0.07424
 69 O     0.00824   -0.00705   -0.00124
 70 O    -0.00824   -0.00705   -0.00124
 71 O     0.00000   -0.02064   -0.07122
 72 N    -0.00000    0.07458    0.09827
 73 N     0.00000   -0.19519    0.01418

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          O        Mn            
           Mn  O     O           
        OMn   O  MnO             
          O                      
       Mn   On  MnO              
        O Mn  O   Mn   O         
            O   O    O           
        Mn       Mn              
          OMn  Mn  OnO           
            O   OMn              
        OMn   O    OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.060553   23.764504    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.048868   24.257368    ( 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  22:30:30  -2.22   +inf  -564.789190    3      1      
iter:   2  22:33:25  -2.76  -2.99  -565.299095    3      1      
iter:   3  22:36:22  -3.09  -2.40  -565.348569    3      1      
iter:   4  22:39:17  -3.35  -2.31  -564.796271    3      1      
iter:   5  22:42:12  -3.75  -2.83  -564.756460    3      1      
iter:   6  22:45:06  -3.90  -3.18  -564.759183    2      1      
iter:   7  22:48:00  -4.22  -3.12  -564.760891    3      1      
iter:   8  22:50:55  -3.89  -3.24  -564.770487    3      1      
iter:   9  22:53:52  -4.01  -2.96  -564.786877    3      1      
iter:  10  22:56:48  -4.03  -2.87  -564.756458    2      1      
iter:  11  22:59:44  -3.47  -3.11  -565.307400    2      1      
iter:  12  23:02:41  -3.77  -2.33  -564.764826    3      1      
iter:  13  23:05:37  -4.33  -3.09  -564.746225    3      1      
iter:  14  23:08:33  -4.65  -3.52  -564.751940    3      1      
iter:  15  23:11:29  -4.80  -3.38  -564.749827    3      1      
iter:  16  23:14:24  -5.20  -3.54  -564.746720    2      1      
iter:  17  23:17:20  -5.07  -3.85  -564.748863    2      1      
iter:  18  23:20:15  -5.19  -3.36  -564.747880    3      1      
iter:  19  23:23:11  -5.45  -3.61  -564.750710    3      1      
iter:  20  23:26:06  -5.31  -3.41  -564.747231    3      1      
iter:  21  23:29:01  -5.13  -3.53  -564.747120    2      1      
iter:  22  23:31:58  -5.27  -3.63  -564.748278    3      1      
iter:  23  23:34:54  -5.59  -3.72  -564.749579    3      1      
iter:  24  23:37:51  -5.53  -3.49  -564.748216    2      1      
iter:  25  23:40:46  -5.60  -3.63  -564.746473    3      1      
iter:  26  23:43:42  -5.76  -3.52  -564.747507    2      1      
iter:  27  23:46:38  -5.77  -3.75  -564.746683    3      1      
iter:  28  23:49:33  -5.53  -4.03  -564.746154    2      1      
iter:  29  23:52:31  -5.79  -3.69  -564.746265    2      1      
iter:  30  23:55:27  -5.90  -3.72  -564.746154    2      1      
iter:  31  23:58:23  -5.89  -3.83  -564.748686    2      1      
iter:  32  00:01:20  -6.17  -3.60  -564.746224    2      1      
iter:  33  00:04:14  -6.60  -4.04  -564.746146    2      1      
iter:  34  00:07:10  -6.14  -4.44  -564.747002    2      1      
iter:  35  00:10:04  -6.34  -3.98  -564.746568    2      1      
iter:  36  00:12:59  -6.46  -4.00  -564.746465    2      1      
iter:  37  00:15:53  -5.96  -4.04  -564.746041    2      1      
iter:  38  00:18:49  -6.07  -3.55  -564.746519    2      1      
iter:  39  00:21:45  -6.55  -3.96  -564.746217    2      1      
iter:  40  00:24:41  -6.84  -4.46  -564.746047    2      1      
iter:  41  00:27:38  -6.81  -4.36  -564.746213    2      1      
iter:  42  00:30:35  -6.84  -4.35  -564.746260    2      1      
iter:  43  00:33:30  -6.21  -4.21  -564.748834    2      1      
iter:  44  00:36:22  -6.09  -3.62  -564.746411    2      1      
iter:  45  00:39:13  -6.22  -3.85  -564.745957    2      1      
iter:  46  00:42:02  -6.79  -4.03  -564.746155    2      1      
iter:  47  00:44:52  -6.68  -4.18  -564.745962    2      1      
iter:  48  00:47:41  -7.02  -4.40  -564.746074    2      1      
iter:  49  00:50:30  -6.80  -4.30  -564.745675    2      1      
iter:  50  00:53:17  -6.63  -3.92  -564.746368    2      1      
iter:  51  00:56:05  -6.24  -4.09  -564.747480    2      1      
iter:  52  00:58:54  -6.67  -3.75  -564.746245    2      1      
iter:  53  01:01:42  -6.71  -4.23  -564.746295    2      1      
iter:  54  01:04:30  -7.13  -4.42  -564.746133    2      1      
iter:  55  01:07:19  -7.53  -4.55  -564.746394    2      1      

Converged after 55 iterations.

Dipole moment: (-45.163860, -27.013947, 0.115949) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.151253
Potential:     -465.839071
External:        +0.000000
XC:            -466.433687
Entropy (-ST):   -2.955468
Local:          +27.852845
--------------------------
Free energy:   -566.224128
Extrapolated:  -564.746394

Fermi level: -5.91281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96321    0.13853
  0   328     -5.91488    0.11226
  0   329     -5.91017    0.10964
  0   330     -5.90299    0.10566

  1   327     -5.96672    0.28071
  1   328     -5.95194    0.26515
  1   329     -5.94708    0.25992
  1   330     -5.92987    0.24113



Forces in eV/Ang:
  0 O    -0.00000    0.00666    1.72300
  1 Mn    0.00000   -0.04443   -2.47051
  2 Mn   -0.00000    0.00026    2.77269
  3 O    -0.91798   -0.00182   -1.01913
  4 O     0.91798   -0.00182   -1.01913
  5 O     0.00000   -0.00429    0.35010
  6 O     0.00000   -0.03459   -0.70417
  7 Mn   -0.00000    0.16647    0.24926
  8 Mn   -0.00000    0.01654   -0.64860
  9 O     0.02672   -0.05169   -0.01768
 10 O    -0.02672   -0.05169   -0.01768
 11 O    -0.00000    0.18571    0.33386
 12 O    -0.00000    0.02606   -0.03165
 13 Mn    0.00000   -0.03766   -0.00542
 14 Mn   -0.00000    0.01524    0.01622
 15 O    -0.00563    0.00316   -0.00161
 16 O     0.00563    0.00316   -0.00161
 17 O    -0.00000    0.03272    0.04197
 18 O    -0.00000    0.01731    0.00611
 19 Mn   -0.00000    0.02890    0.05444
 20 Mn   -0.00000    0.01202   -0.31191
 21 O    -0.02309    0.12112    0.11273
 22 O     0.02309    0.12112    0.11273
 23 O    -0.00000    0.00855   -0.04464
 24 O     0.00000   -0.01327    1.68618
 25 Mn   -0.00000    0.02740   -2.50199
 26 Mn    0.00000   -0.00126    2.76697
 27 O    -0.92246   -0.00049   -1.01950
 28 O     0.92246   -0.00049   -1.01950
 29 O    -0.00000    0.00866    0.40079
 30 O    -0.00000    0.04808   -0.69347
 31 Mn    0.00000   -0.01141    0.29999
 32 Mn    0.00000   -0.09075   -0.31188
 33 O     0.02733    0.01666   -0.04695
 34 O    -0.02733    0.01666   -0.04695
 35 O     0.00000   -0.27535    0.32031
 36 O     0.00000   -0.00031    0.04587
 37 Mn   -0.00000    0.03490   -0.04751
 38 Mn   -0.00000    0.01379    0.01141
 39 O    -0.02614   -0.00677    0.01177
 40 O     0.02614   -0.00677    0.01177
 41 O     0.00000   -0.00594   -0.00629
 42 O     0.00000   -0.01946    0.00927
 43 Mn    0.00000   -0.02885    0.02424
 44 Mn   -0.00000    0.06510    0.08096
 45 O    -0.03539   -0.14260    0.00852
 46 O     0.03539   -0.14260    0.00852
 47 O    -0.00000    0.06234    0.03461
 48 O    -0.00000    0.01006    1.66362
 49 Mn   -0.00000    0.01098   -2.40190
 50 Mn   -0.00000    0.00091    2.74460
 51 O    -0.91741    0.00225   -1.01748
 52 O     0.91741    0.00225   -1.01748
 53 O    -0.00000    0.00683    0.46675
 54 O     0.00000   -0.01217   -0.63330
 55 Mn    0.00000   -0.15605    0.23844
 56 Mn   -0.00000    0.04012   -0.09232
 57 O    -0.02420    0.03550    0.04229
 58 O     0.02420    0.03550    0.04229
 59 O    -0.00000    0.07829    0.35236
 60 O     0.00000   -0.02670    0.03723
 61 Mn    0.00000   -0.00719   -0.05053
 62 Mn    0.00000   -0.01110   -0.00372
 63 O     0.00489   -0.00580    0.00861
 64 O    -0.00489   -0.00580    0.00861
 65 O    -0.00000    0.01003   -0.03346
 66 O    -0.00000    0.01348   -0.01810
 67 Mn    0.00000   -0.00144    0.02905
 68 Mn    0.00000   -0.04754    0.07732
 69 O     0.00918   -0.00671   -0.00214
 70 O    -0.00918   -0.00671   -0.00214
 71 O     0.00000   -0.02029   -0.07047
 72 N     0.00000   -0.01239    0.06454
 73 N    -0.00000    0.00232    0.04088

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          O        Mn            
           Mn  O     O           
        OMn   O  MnO             
          O                      
       Mn   On  MnO              
        O Mn  O   Mn   O         
            O   O    O           
        Mn       Mn              
          OMn  Mn  OnO           
            O   OMn              
        OMn   O    OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.070690   23.803199    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.061477   24.290556    ( 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  01:14:26  -2.19   +inf  -567.755925    3      1      
iter:   2  01:17:23  -0.64  -1.94  -835.951721    3      1      
iter:   3  01:20:21  -1.81  -1.03  -625.869574    36     1      
iter:   4  01:23:16  -1.73  -1.39  -577.006514    3      1      
iter:   5  01:26:10  -1.86  -1.76  -567.287424    37     1      
iter:   6  01:29:05  -2.04  -1.99  -564.860425    3      1      
iter:   7  01:32:00  -1.99  -2.71  -567.327260    3      1      
iter:   8  01:34:56  -2.57  -1.97  -565.304898    4      1      
iter:   9  01:37:51  -2.90  -2.28  -564.842680    3      1      
iter:  10  01:40:48  -3.20  -2.64  -564.818098    3      1      
iter:  11  01:43:45  -3.37  -2.80  -564.838743    3      1      
iter:  12  01:46:41  -3.54  -2.75  -564.774754    3      1      
iter:  13  01:49:37  -3.82  -3.13  -564.761655    3      1      
iter:  14  01:52:33  -3.90  -3.27  -564.779796    3      1      
iter:  15  01:55:29  -4.19  -2.98  -564.807958    2      1      
iter:  16  01:58:25  -4.05  -2.84  -564.789815    3      1      
iter:  17  02:01:22  -4.26  -2.96  -564.760030    3      1      
iter:  18  02:04:18  -4.33  -3.30  -564.762508    3      1      
iter:  19  02:07:13  -4.63  -3.28  -564.763939    2      1      
iter:  20  02:10:09  -4.64  -3.23  -564.768389    3      1      
iter:  21  02:13:05  -4.59  -3.14  -564.767431    2      1      
iter:  22  02:16:02  -4.62  -3.02  -564.765365    3      1      
iter:  23  02:18:59  -4.75  -3.19  -564.763694    3      1      
iter:  24  02:21:56  -5.04  -3.25  -564.758449    2      1      
iter:  25  02:24:52  -5.21  -3.39  -564.755546    2      1      
iter:  26  02:27:46  -5.52  -3.58  -564.754922    2      1      
iter:  27  02:30:42  -5.32  -3.70  -564.762676    2      1      
iter:  28  02:33:37  -5.26  -3.27  -564.760311    3      1      
iter:  29  02:36:35  -5.22  -3.30  -564.753783    3      1      
iter:  30  02:39:32  -5.35  -3.48  -564.754426    3      1      
iter:  31  02:42:29  -5.30  -3.65  -564.756749    2      1      
iter:  32  02:45:25  -5.61  -3.50  -564.755186    2      1      
iter:  33  02:48:20  -5.95  -3.59  -564.753162    2      1      
iter:  34  02:51:16  -5.77  -3.70  -564.754069    3      1      
iter:  35  02:54:11  -5.70  -3.70  -564.757112    3      1      
iter:  36  02:57:07  -5.81  -3.43  -564.755111    2      1      
iter:  37  03:00:02  -5.51  -3.55  -564.753364    3      1      
iter:  38  03:02:58  -5.51  -3.62  -564.753710    3      1      
iter:  39  03:05:54  -5.89  -3.75  -564.755605    2      1      
iter:  40  03:08:51  -5.79  -3.56  -564.755861    3      1      
iter:  41  03:11:48  -5.87  -3.45  -564.752446    3      1      
iter:  42  03:14:44  -6.19  -3.89  -564.753046    2      1      
iter:  43  03:17:40  -6.05  -3.93  -564.754354    2      1      
iter:  44  03:20:36  -5.80  -3.68  -564.753649    2      1      
iter:  45  03:23:32  -5.83  -3.65  -564.752586    2      1      
iter:  46  03:26:28  -5.63  -3.62  -564.753662    3      1      
iter:  47  03:29:25  -5.65  -3.45  -564.754027    3      1      
iter:  48  03:32:20  -6.12  -3.73  -564.753062    2      1      
iter:  49  03:35:17  -6.48  -3.83  -564.752220    2      1      
iter:  50  03:38:13  -6.16  -4.00  -564.753083    2      1      
iter:  51  03:41:09  -6.08  -3.91  -564.753702    2      1      
iter:  52  03:44:07  -5.89  -3.73  -564.756116    3      1      
iter:  53  03:47:04  -5.80  -3.42  -564.751808    2      1      
iter:  54  03:50:01  -5.93  -3.93  -564.752490    2      1      
iter:  55  03:52:56  -6.30  -3.90  -564.753019    2      1      
iter:  56  03:55:52  -6.42  -3.94  -564.752498    2      1      
iter:  57  03:58:48  -6.48  -3.95  -564.752489    2      1      
iter:  58  04:01:43  -6.22  -3.90  -564.752154    2      1      
iter:  59  04:04:42  -6.20  -3.73  -564.752887    2      1      
iter:  60  04:07:39  -6.01  -3.97  -564.753118    2      1      
iter:  61  04:10:36  -6.18  -3.75  -564.751646    2      1      
iter:  62  04:13:33  -6.35  -3.94  -564.752159    2      1      
iter:  63  04:16:29  -6.55  -4.10  -564.751973    2      1      
iter:  64  04:19:23  -6.56  -4.15  -564.752963    2      1      
iter:  65  04:22:18  -6.87  -3.80  -564.751919    2      1      
iter:  66  04:25:13  -6.34  -4.20  -564.752206    2      1      
iter:  67  04:28:09  -6.33  -3.99  -564.752994    2      1      
iter:  68  04:31:05  -6.42  -3.91  -564.752265    2      1      
iter:  69  04:34:02  -6.44  -3.98  -564.752676    2      1      
iter:  70  04:36:59  -6.36  -3.85  -564.751662    2      1      
iter:  71  04:39:54  -6.77  -3.87  -564.752123    2      1      
iter:  72  04:42:52  -6.81  -4.34  -564.752197    2      1      
iter:  73  04:45:47  -6.64  -4.08  -564.751701    2      1      
iter:  74  04:48:43  -6.68  -4.06  -564.752099    2      1      
iter:  75  04:51:38  -6.50  -4.20  -564.751737    2      1      
iter:  76  04:54:34  -6.29  -4.02  -564.753711    2      1      
iter:  77  04:57:31  -6.58  -3.69  -564.751862    2      1      
iter:  78  05:00:26  -6.93  -4.22  -564.751842    2      1      
iter:  79  05:03:22  -6.80  -4.21  -564.752175    2      1      
iter:  80  05:06:17  -7.09  -4.19  -564.751909    2      1      
iter:  81  05:09:13  -6.86  -4.27  -564.752402    2      1      
iter:  82  05:12:09  -6.38  -4.01  -564.751539    2      1      
iter:  83  05:15:05  -6.43  -3.74  -564.752092    2      1      
iter:  84  05:17:58  -6.76  -4.32  -564.752134    2      1      
iter:  85  05:20:33  -6.73  -4.15  -564.751886    2      1      
iter:  86  05:23:09  -7.14  -4.18  -564.751988    2      1      
iter:  87  05:25:45  -7.32  -4.44  -564.751723    2      1      
iter:  88  05:28:21  -7.03  -4.47  -564.752579    2      1      
iter:  89  05:30:57  -6.83  -3.99  -564.751763    2      1      
iter:  90  05:33:33  -6.85  -4.28  -564.751747    2      1      
iter:  91  05:36:08  -6.58  -4.24  -564.752071    2      1      
iter:  92  05:38:44  -6.74  -4.02  -564.751661    2      1      
iter:  93  05:41:20  -7.31  -4.47  -564.751957    2      1      
iter:  94  05:43:56  -7.65  -4.43  -564.751671    2      1      

Converged after 94 iterations.

Dipole moment: (-45.164016, -27.012038, 0.112582) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.213569
Potential:     -465.908986
External:        +0.000000
XC:            -466.429305
Entropy (-ST):   -2.956163
Local:          +27.851134
--------------------------
Free energy:   -566.229752
Extrapolated:  -564.751671

Fermi level: -5.91533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96612    0.13874
  0   328     -5.91677    0.11191
  0   329     -5.91242    0.10949
  0   330     -5.90475    0.10524

  1   327     -5.96830    0.27973
  1   328     -5.95402    0.26468
  1   329     -5.95020    0.26058
  1   330     -5.93298    0.24178



Forces in eV/Ang:
  0 O    -0.00000    0.00612    1.72748
  1 Mn    0.00000   -0.04522   -2.46025
  2 Mn    0.00000   -0.00043    2.77217
  3 O    -0.91913   -0.00208   -1.01834
  4 O     0.91913   -0.00208   -1.01834
  5 O     0.00000   -0.00443    0.35155
  6 O     0.00000   -0.03439   -0.70302
  7 Mn   -0.00000    0.16645    0.25020
  8 Mn   -0.00000    0.01621   -0.64764
  9 O     0.02754   -0.05183   -0.01659
 10 O    -0.02754   -0.05183   -0.01659
 11 O    -0.00000    0.18566    0.33492
 12 O    -0.00000    0.02597   -0.02932
 13 Mn    0.00000   -0.03574   -0.00546
 14 Mn   -0.00000    0.01563    0.01879
 15 O    -0.00545    0.00178   -0.00128
 16 O     0.00545    0.00178   -0.00128
 17 O    -0.00000    0.03254    0.04361
 18 O    -0.00000    0.01720    0.00481
 19 Mn   -0.00000    0.02979    0.05878
 20 Mn   -0.00000    0.01276   -0.32031
 21 O    -0.02513    0.12242    0.11586
 22 O     0.02513    0.12242    0.11586
 23 O    -0.00000    0.00847   -0.04720
 24 O     0.00000   -0.01261    1.69093
 25 Mn   -0.00000    0.02747   -2.49036
 26 Mn    0.00000   -0.00055    2.76657
 27 O    -0.92370   -0.00041   -1.01881
 28 O     0.92370   -0.00041   -1.01881
 29 O    -0.00000    0.00909    0.40223
 30 O    -0.00000    0.04793   -0.69233
 31 Mn    0.00000   -0.01144    0.30092
 32 Mn    0.00000   -0.09030   -0.31092
 33 O     0.02810    0.01674   -0.04587
 34 O    -0.02810    0.01674   -0.04587
 35 O     0.00000   -0.27525    0.32133
 36 O     0.00000    0.00032    0.04818
 37 Mn   -0.00000    0.03509   -0.04677
 38 Mn   -0.00000    0.01146    0.01400
 39 O    -0.02678   -0.00668    0.01211
 40 O     0.02678   -0.00668    0.01211
 41 O     0.00000   -0.00548   -0.00338
 42 O     0.00000   -0.01970    0.00813
 43 Mn    0.00000   -0.02878    0.02929
 44 Mn   -0.00000    0.06659    0.08133
 45 O    -0.04001   -0.14521    0.01774
 46 O     0.04001   -0.14521    0.01774
 47 O    -0.00000    0.06262    0.03289
 48 O    -0.00000    0.00994    1.66796
 49 Mn   -0.00000    0.01173   -2.39139
 50 Mn   -0.00000    0.00094    2.74424
 51 O    -0.91851    0.00243   -1.01672
 52 O     0.91851    0.00243   -1.01672
 53 O    -0.00000    0.00656    0.46851
 54 O     0.00000   -0.01224   -0.63240
 55 Mn    0.00000   -0.15599    0.23933
 56 Mn   -0.00000    0.03992   -0.09129
 57 O    -0.02336    0.03557    0.04340
 58 O     0.02336    0.03557    0.04340
 59 O    -0.00000    0.07827    0.35335
 60 O     0.00000   -0.02735    0.04006
 61 Mn    0.00000   -0.00885   -0.05262
 62 Mn    0.00000   -0.00814   -0.00248
 63 O     0.00463   -0.00518    0.00907
 64 O    -0.00463   -0.00518    0.00907
 65 O    -0.00000    0.01014   -0.03100
 66 O    -0.00000    0.01337   -0.01752
 67 Mn    0.00000   -0.00208    0.03357
 68 Mn    0.00000   -0.04913    0.07415
 69 O     0.00763   -0.00674   -0.00146
 70 O    -0.00763   -0.00674   -0.00146
 71 O     0.00000   -0.02070   -0.07472
 72 N     0.00000   -0.06884    0.00531
 73 N     0.00000   -0.03274    0.05735

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.080826   23.841893    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.074088   24.323743    ( 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  05:50:15  -2.22   +inf  -565.021140    3      1      
iter:   2  05:53:11  -1.95  -2.50  -596.332658    3      1      
iter:   3  05:56:08  -2.43  -1.50  -565.479163    3      1      
iter:   4  05:59:04  -2.94  -2.31  -565.068403    4      1      
iter:   5  06:01:58  -3.28  -2.43  -564.785877    3      1      
iter:   6  06:04:52  -3.63  -2.95  -564.763881    3      1      
iter:   7  06:07:48  -3.78  -3.36  -564.768555    3      1      
iter:   8  06:10:43  -4.07  -3.29  -564.764949    3      1      
iter:   9  06:13:39  -3.81  -3.33  -564.776775    3      1      
iter:  10  06:16:35  -4.03  -3.08  -564.876803    3      1      
iter:  11  06:19:31  -3.56  -2.61  -564.771233    3      1      
iter:  12  06:22:28  -3.78  -3.05  -564.802684    3      1      
iter:  13  06:25:24  -4.25  -2.94  -564.764611    3      1      
iter:  14  06:28:18  -4.74  -3.22  -564.758954    2      1      
iter:  15  06:31:14  -4.90  -3.76  -564.758663    2      1      
iter:  16  06:34:09  -5.00  -3.76  -564.761938    2      1      
iter:  17  06:37:04  -5.21  -3.43  -564.758951    3      1      
iter:  18  06:39:59  -5.10  -3.71  -564.759508    3      1      
iter:  19  06:42:54  -5.05  -3.42  -564.764395    3      1      
iter:  20  06:45:49  -5.15  -3.33  -564.759152    2      1      
iter:  21  06:48:43  -5.34  -3.74  -564.759968    2      1      
iter:  22  06:51:39  -5.42  -3.67  -564.761886    3      1      
iter:  23  06:54:34  -5.60  -3.26  -564.758400    3      1      
iter:  24  06:57:29  -5.75  -3.89  -564.759145    2      1      
iter:  25  07:00:24  -5.76  -3.88  -564.758288    3      1      
iter:  26  07:03:18  -5.59  -3.66  -564.758922    2      1      
iter:  27  07:06:14  -5.51  -3.81  -564.758887    2      1      
iter:  28  07:09:07  -5.29  -3.74  -564.773252    2      1      
iter:  29  07:12:04  -5.37  -3.11  -564.758775    3      1      
iter:  30  07:15:01  -5.73  -3.81  -564.758009    3      1      
iter:  31  07:17:55  -6.04  -3.89  -564.758816    2      1      
iter:  32  07:20:51  -6.03  -3.95  -564.758466    2      1      
iter:  33  07:23:46  -6.05  -3.99  -564.758606    2      1      
iter:  34  07:26:40  -5.55  -3.98  -564.763009    2      1      
iter:  35  07:29:33  -5.53  -3.20  -564.759091    3      1      
iter:  36  07:32:27  -5.73  -3.76  -564.759388    3      1      
iter:  37  07:35:22  -6.01  -3.82  -564.758289    3      1      
iter:  38  07:38:17  -6.28  -3.99  -564.758167    2      1      
iter:  39  07:41:12  -6.78  -4.19  -564.758171    2      1      
iter:  40  07:44:08  -6.14  -4.27  -564.762119    2      1      
iter:  41  07:47:03  -5.97  -3.46  -564.758231    2      1      
iter:  42  07:49:58  -6.03  -3.93  -564.758050    3      1      
iter:  43  07:52:52  -6.14  -3.87  -564.758400    2      1      
iter:  44  07:55:48  -6.23  -4.02  -564.758512    2      1      
iter:  45  07:58:42  -6.84  -4.13  -564.758339    2      1      
iter:  46  08:01:38  -6.62  -4.32  -564.757884    2      1      
iter:  47  08:04:33  -6.59  -3.81  -564.758465    2      1      
iter:  48  08:07:29  -6.58  -4.20  -564.758535    2      1      
iter:  49  08:10:24  -6.48  -4.10  -564.758385    2      1      
iter:  50  08:13:21  -6.30  -4.06  -564.758030    2      1      
iter:  51  08:16:17  -6.60  -4.08  -564.758112    2      1      
iter:  52  08:19:13  -6.68  -4.23  -564.759154    2      1      
iter:  53  08:22:08  -6.79  -3.92  -564.758127    2      1      
iter:  54  08:25:02  -6.94  -4.33  -564.758153    2      1      
iter:  55  08:27:58  -6.90  -4.27  -564.758168    2      1      
iter:  56  08:30:53  -6.69  -4.20  -564.758527    2      1      
iter:  57  08:33:50  -6.62  -4.23  -564.758329    2      1      
iter:  58  08:36:45  -6.52  -4.19  -564.757677    2      1      
iter:  59  08:39:41  -6.57  -3.85  -564.758316    2      1      
iter:  60  08:42:36  -6.72  -4.22  -564.758257    2      1      
iter:  61  08:45:30  -6.95  -4.23  -564.758322    2      1      
iter:  62  08:48:25  -7.23  -4.33  -564.758079    2      1      
iter:  63  08:51:19  -6.89  -4.47  -564.758282    2      1      
iter:  64  08:54:14  -6.69  -4.28  -564.759290    2      1      
iter:  65  08:57:08  -6.63  -3.93  -564.758202    2      1      
iter:  66  09:00:03  -6.61  -4.26  -564.758455    2      1      
iter:  67  09:02:59  -6.69  -4.06  -564.758009    2      1      
iter:  68  09:05:54  -7.21  -4.19  -564.758233    2      1      
iter:  69  09:08:50  -7.21  -4.60  -564.758126    2      1      
iter:  70  09:11:45  -7.21  -4.47  -564.757853    2      1      
iter:  71  09:14:41  -7.15  -4.21  -564.758236    2      1      
iter:  72  09:17:35  -6.80  -4.48  -564.758272    2      1      
iter:  73  09:20:31  -6.61  -4.04  -564.758789    2      1      
iter:  74  09:23:19  -6.94  -4.01  -564.758094    2      1      
iter:  75  09:25:54  -7.38  -4.65  -564.758197    2      1      
iter:  76  09:28:29  -7.70  -4.59  -564.758335    2      1      

Converged after 76 iterations.

Dipole moment: (-45.164026, -27.010681, 0.111408) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.133375
Potential:     -465.848828
External:        +0.000000
XC:            -466.416641
Entropy (-ST):   -2.955674
Local:          +27.851595
--------------------------
Free energy:   -566.236173
Extrapolated:  -564.758335

Fermi level: -5.91700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96777    0.13873
  0   328     -5.91876    0.11209
  0   329     -5.91419    0.10955
  0   330     -5.90675    0.10542

  1   327     -5.97032    0.28010
  1   328     -5.95592    0.26492
  1   329     -5.95155    0.26023
  1   330     -5.93414    0.24121



Forces in eV/Ang:
  0 O    -0.00000    0.00734    1.72388
  1 Mn    0.00000   -0.04382   -2.46815
  2 Mn   -0.00000    0.00070    2.77218
  3 O    -0.91771   -0.00116   -1.01886
  4 O     0.91771   -0.00116   -1.01886
  5 O     0.00000   -0.00373    0.34976
  6 O     0.00000   -0.03444   -0.70425
  7 Mn   -0.00000    0.16657    0.24928
  8 Mn   -0.00000    0.01662   -0.64796
  9 O     0.02659   -0.05155   -0.01729
 10 O    -0.02659   -0.05155   -0.01729
 11 O    -0.00000    0.18570    0.33503
 12 O    -0.00000    0.02599   -0.03027
 13 Mn    0.00000   -0.03744   -0.00609
 14 Mn   -0.00000    0.01510    0.01747
 15 O    -0.00532    0.00244   -0.00110
 16 O     0.00532    0.00244   -0.00110
 17 O    -0.00000    0.03249    0.04257
 18 O    -0.00000    0.01732    0.00519
 19 Mn   -0.00000    0.03024    0.05983
 20 Mn   -0.00000    0.01575   -0.32623
 21 O    -0.02500    0.12468    0.11815
 22 O     0.02500    0.12468    0.11815
 23 O    -0.00000    0.00838   -0.04670
 24 O     0.00000   -0.01404    1.68731
 25 Mn   -0.00000    0.02721   -2.50048
 26 Mn    0.00000   -0.00185    2.76655
 27 O    -0.92221   -0.00051   -1.01926
 28 O     0.92221   -0.00051   -1.01926
 29 O    -0.00000    0.00820    0.40037
 30 O    -0.00000    0.04800   -0.69348
 31 Mn    0.00000   -0.01146    0.29994
 32 Mn    0.00000   -0.09082   -0.31122
 33 O     0.02720    0.01670   -0.04665
 34 O    -0.02720    0.01670   -0.04665
 35 O     0.00000   -0.27532    0.32140
 36 O     0.00000   -0.00009    0.04663
 37 Mn   -0.00000    0.03563   -0.04743
 38 Mn   -0.00000    0.01327    0.01265
 39 O    -0.02615   -0.00675    0.01223
 40 O     0.02615   -0.00675    0.01223
 41 O     0.00000   -0.00553   -0.00392
 42 O     0.00000   -0.01997    0.00865
 43 Mn    0.00000   -0.02880    0.03135
 44 Mn   -0.00000    0.06594    0.08484
 45 O    -0.04212   -0.14910    0.02468
 46 O     0.04212   -0.14910    0.02468
 47 O    -0.00000    0.06265    0.03315
 48 O    -0.00000    0.01012    1.66466
 49 Mn   -0.00000    0.01059   -2.39916
 50 Mn   -0.00000    0.00109    2.74379
 51 O    -0.91710    0.00161   -1.01724
 52 O     0.91710    0.00161   -1.01724
 53 O    -0.00000    0.00671    0.46649
 54 O     0.00000   -0.01224   -0.63288
 55 Mn    0.00000   -0.15610    0.23841
 56 Mn   -0.00000    0.04014   -0.09157
 57 O    -0.02435    0.03533    0.04271
 58 O     0.02435    0.03533    0.04271
 59 O    -0.00000    0.07826    0.35342
 60 O     0.00000   -0.02698    0.03859
 61 Mn    0.00000   -0.00800   -0.05161
 62 Mn    0.00000   -0.00989   -0.00294
 63 O     0.00496   -0.00544    0.00916
 64 O    -0.00496   -0.00544    0.00916
 65 O    -0.00000    0.01026   -0.03196
 66 O    -0.00000    0.01372   -0.01790
 67 Mn    0.00000   -0.00257    0.03434
 68 Mn    0.00000   -0.05095    0.07589
 69 O     0.00858   -0.00648   -0.00172
 70 O    -0.00858   -0.00648   -0.00172
 71 O     0.00000   -0.02061   -0.07268
 72 N     0.00000   -0.13376    0.05175
 73 N    -0.00000    0.03009    0.10798

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.090608   23.880679    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.086976   24.356309    ( 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  09:34:52  -2.24   +inf  -565.276892    3      1      
iter:   2  09:37:47  -1.72  -2.31  -623.901849    36     1      
iter:   3  09:40:43  -2.18  -1.37  -570.307383    4      1      
iter:   4  09:43:38  -2.44  -1.89  -565.475396    4      1      
iter:   5  09:46:32  -2.71  -2.29  -564.786730    3      1      
iter:   6  09:49:25  -3.14  -3.04  -564.770053    3      1      
iter:   7  09:52:20  -3.43  -3.31  -564.773138    2      1      
iter:   8  09:55:15  -3.71  -3.16  -564.772504    3      1      
iter:   9  09:58:11  -4.00  -3.31  -564.774802    3      1      
iter:  10  10:01:07  -3.71  -3.22  -564.765867    3      1      
iter:  11  10:04:02  -3.57  -3.41  -564.844947    2      1      
iter:  12  10:06:59  -4.04  -2.76  -564.780836    3      1      
iter:  13  10:09:54  -3.77  -3.20  -564.765383    3      1      
iter:  14  10:12:50  -4.55  -3.44  -564.773528    3      1      
iter:  15  10:15:47  -4.38  -3.27  -564.764719    3      1      
