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

User:   hao@node424.cluster
Date:   Wed Jun 30 08:17:07 2021
Arch:   x86_64
Pid:    25029
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: 136.25 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                
          O     N  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    1.762149   23.490409    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.434656   24.275872    ( 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  08:21:12  +0.82   +inf  -623.336160    3      1      
iter:   2  08:24:15  +0.01  -1.08  -643.916199    4      1      
iter:   3  08:27:18  +0.46  -1.07  -1136.280086    3      1      
iter:   4  08:30:20  +0.50  -0.86  -1076.304024    36     1      
iter:   5  08:33:22  -0.54  -0.86  -811.916547    38     1      
iter:   6  08:36:23  -0.42  -1.07  -674.663789    36     1      
iter:   7  08:39:26  +0.14  -1.17  -760.446529    38     1      
iter:   8  08:42:27  +0.26  -1.06  -687.979376    35     1      
iter:   9  08:45:28  -0.90  -1.12  -598.302449    3      1      
iter:  10  08:48:31  -1.31  -1.31  -603.291010    36     1      
iter:  11  08:51:34  -0.55  -1.32  -681.509247    38     1      
iter:  12  08:54:37  -0.73  -1.19  -583.749081    38     1      
iter:  13  08:57:40  -0.82  -1.37  -585.529355    37     1      
iter:  14  09:00:43  -0.79  -1.40  -572.645208    4      1      
iter:  15  09:03:47  -1.32  -1.49  -567.833740    37     1      
iter:  16  09:06:49  -1.53  -1.54  -574.423433    35     1      
iter:  17  09:09:52  -1.55  -1.46  -581.047108    37     1      
iter:  18  09:12:54  -1.86  -1.43  -565.484765    4      1      
iter:  19  09:15:57  -1.81  -1.62  -567.937799    37     1      
iter:  20  09:18:58  -1.68  -1.63  -566.729719    3      1      
iter:  21  09:21:59  -1.68  -1.75  -578.395543    3      1      
iter:  22  09:25:02  -1.71  -1.65  -566.062907    37     1      
iter:  23  09:28:04  -2.04  -1.87  -565.221302    4      1      
iter:  24  09:31:07  -2.10  -2.07  -573.571641    3      1      
iter:  25  09:34:10  -2.17  -1.66  -567.242078    37     1      
iter:  26  09:37:11  -2.51  -1.90  -564.889284    4      1      
iter:  27  09:40:15  -2.80  -2.10  -565.252521    3      1      
iter:  28  09:43:21  -2.82  -2.04  -564.651320    4      1      
iter:  29  09:46:22  -3.15  -2.14  -564.713512    3      1      
iter:  30  09:49:25  -2.99  -2.15  -565.518508    3      1      
iter:  31  09:52:29  -2.49  -2.05  -565.478351    3      1      
iter:  32  09:55:32  -2.52  -2.08  -566.587602    4      1      
iter:  33  09:58:33  -2.75  -1.99  -565.261001    3      1      
iter:  34  10:01:35  -2.60  -2.12  -565.106174    3      1      
iter:  35  10:04:38  -3.04  -2.15  -564.571478    3      1      
iter:  36  10:07:40  -3.79  -2.25  -564.313550    2      1      
iter:  37  10:10:42  -3.89  -2.38  -564.355030    3      1      
iter:  38  10:13:45  -3.35  -2.38  -564.547067    3      1      
iter:  39  10:16:48  -2.81  -2.30  -565.287169    3      1      
iter:  40  10:19:51  -3.04  -2.18  -564.350507    4      1      
iter:  41  10:22:53  -3.04  -2.61  -564.872541    3      1      
iter:  42  10:25:56  -3.03  -2.29  -565.482952    3      1      
iter:  43  10:28:59  -3.23  -2.12  -564.355021    3      1      
iter:  44  10:32:01  -3.82  -2.67  -564.332121    3      1      
iter:  45  10:35:05  -3.55  -2.74  -564.444676    3      1      
iter:  46  10:38:07  -3.85  -2.58  -564.321534    3      1      
iter:  47  10:41:09  -4.19  -2.82  -564.344267    3      1      
iter:  48  10:44:12  -4.20  -2.73  -564.424072    2      1      
iter:  49  10:47:14  -4.23  -2.59  -564.322067    2      1      
iter:  50  10:50:16  -4.62  -2.86  -564.327152    3      1      
iter:  51  10:53:18  -4.56  -2.84  -564.338120    3      1      
iter:  52  10:56:21  -4.17  -2.87  -564.340245    3      1      
iter:  53  10:59:23  -4.08  -2.81  -564.381586    2      1      
iter:  54  11:02:26  -4.06  -2.78  -564.454166    3      1      
iter:  55  11:05:28  -4.04  -2.57  -564.343430    3      1      
iter:  56  11:08:32  -4.33  -2.90  -564.341713    3      1      
iter:  57  11:11:35  -4.73  -2.89  -564.327748    3      1      
iter:  58  11:14:40  -4.48  -3.08  -564.341648    3      1      
iter:  59  11:17:42  -4.80  -2.93  -564.325475    2      1      
iter:  60  11:20:46  -4.67  -3.13  -564.371397    3      1      
iter:  61  11:23:48  -4.58  -2.83  -564.327909    3      1      
iter:  62  11:26:50  -4.53  -3.12  -564.351851    3      1      
iter:  63  11:29:53  -4.73  -2.91  -564.326107    3      1      
iter:  64  11:32:54  -5.00  -3.24  -564.326208    3      1      
iter:  65  11:35:57  -5.44  -3.14  -564.323693    2      1      
iter:  66  11:39:00  -5.76  -3.31  -564.323272    2      1      
iter:  67  11:42:01  -5.54  -3.27  -564.327136    3      1      
iter:  68  11:45:04  -5.18  -3.26  -564.330488    3      1      
iter:  69  11:48:08  -5.20  -3.19  -564.325324    3      1      
iter:  70  11:51:11  -5.11  -3.25  -564.329235    3      1      
iter:  71  11:54:15  -5.27  -3.24  -564.324019    2      1      
iter:  72  11:57:17  -5.68  -3.35  -564.325532    3      1      
iter:  73  12:00:19  -5.84  -3.35  -564.323558    2      1      
iter:  74  12:03:23  -5.89  -3.38  -564.324979    2      1      
iter:  75  12:06:26  -5.58  -3.34  -564.326594    3      1      
iter:  76  12:09:28  -5.59  -3.31  -564.325175    2      1      
iter:  77  12:12:29  -5.40  -3.44  -564.327670    2      1      
iter:  78  12:15:32  -5.36  -3.42  -564.324636    3      1      
iter:  79  12:18:34  -5.47  -3.32  -564.325255    3      1      
iter:  80  12:21:35  -5.83  -3.45  -564.327005    2      1      
iter:  81  12:24:36  -5.68  -3.39  -564.324703    3      1      
iter:  82  12:27:39  -6.06  -3.35  -564.324312    2      1      
iter:  83  12:30:41  -6.11  -3.55  -564.323464    2      1      
iter:  84  12:33:44  -5.59  -3.54  -564.327676    3      1      
iter:  85  12:36:46  -5.47  -3.38  -564.325221    3      1      
iter:  86  12:39:49  -5.77  -3.51  -564.325453    2      1      
iter:  87  12:42:52  -5.58  -3.43  -564.329177    2      1      
iter:  88  12:45:57  -5.97  -3.33  -564.324606    2      1      
iter:  89  12:48:59  -6.49  -3.63  -564.325147    2      1      
iter:  90  12:52:02  -6.10  -3.66  -564.324325    2      1      
iter:  91  12:55:05  -6.01  -3.59  -564.325029    3      1      
iter:  92  12:58:07  -6.10  -3.65  -564.326039    2      1      
iter:  93  13:01:09  -5.62  -3.56  -564.326964    2      1      
iter:  94  13:04:11  -5.73  -3.28  -564.324765    2      1      
iter:  95  13:07:13  -6.26  -3.69  -564.324052    2      1      
iter:  96  13:10:15  -6.60  -3.77  -564.324631    2      1      
iter:  97  13:13:17  -6.77  -3.75  -564.324388    2      1      
iter:  98  13:16:19  -6.76  -3.80  -564.324207    2      1      
iter:  99  13:19:21  -5.95  -3.73  -564.329284    2      1      
iter: 100  13:22:24  -5.88  -3.40  -564.324517    2      1      
iter: 101  13:25:26  -6.15  -3.77  -564.324803    2      1      
iter: 102  13:28:29  -6.35  -3.78  -564.324262    2      1      
iter: 103  13:31:31  -6.70  -3.77  -564.324307    2      1      
iter: 104  13:34:33  -7.04  -3.84  -564.324576    2      1      
iter: 105  13:37:36  -6.67  -3.89  -564.324143    2      1      
iter: 106  13:40:39  -6.51  -3.70  -564.324764    2      1      
iter: 107  13:43:42  -6.34  -3.88  -564.324751    2      1      
iter: 108  13:46:44  -6.16  -3.78  -564.325515    3      1      
iter: 109  13:49:46  -6.19  -3.68  -564.325237    2      1      
iter: 110  13:52:48  -6.55  -3.80  -564.324295    2      1      
iter: 111  13:55:50  -7.07  -3.95  -564.324748    2      1      
iter: 112  13:58:51  -7.08  -3.96  -564.324273    2      1      
iter: 113  14:01:53  -6.66  -3.97  -564.324586    2      1      
iter: 114  14:04:55  -6.30  -3.81  -564.324583    2      1      
iter: 115  14:07:57  -6.22  -3.76  -564.324289    2      1      
iter: 116  14:10:59  -6.30  -3.83  -564.325211    2      1      
iter: 117  14:14:01  -6.76  -3.89  -564.324400    2      1      
iter: 118  14:17:04  -6.92  -4.02  -564.324828    2      1      
iter: 119  14:20:07  -6.86  -4.06  -564.325027    2      1      
iter: 120  14:23:12  -6.84  -3.91  -564.324854    2      1      
iter: 121  14:26:14  -6.65  -3.98  -564.325122    2      1      
iter: 122  14:29:15  -6.33  -3.96  -564.324042    2      1      
iter: 123  14:32:18  -6.63  -3.86  -564.324808    2      1      
iter: 124  14:35:22  -6.80  -4.15  -564.324415    2      1      
iter: 125  14:38:23  -6.91  -4.18  -564.324393    2      1      
iter: 126  14:41:25  -7.26  -4.04  -564.324510    2      1      
iter: 127  14:44:27  -7.32  -4.22  -564.324345    2      1      
iter: 128  14:47:29  -6.89  -4.16  -564.325036    2      1      
iter: 129  14:50:31  -7.18  -4.09  -564.324446    2      1      
iter: 130  14:53:33  -7.15  -4.32  -564.324616    2      1      
iter: 131  14:56:34  -7.00  -4.27  -564.324821    2      1      
iter: 132  14:59:37  -7.24  -4.09  -564.324495    2      1      
iter: 133  15:02:40  -7.47  -4.26  -564.324672    2      1      

Converged after 133 iterations.

Dipole moment: (-45.161996, -27.090210, 0.143837) |e|*Ang

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

Kinetic:       +355.211061
Potential:     -476.946780
External:        +0.000000
XC:            -469.029490
Entropy (-ST):   -2.955933
Local:          +27.918504
--------------------------
Free energy:   -565.802638
Extrapolated:  -564.324672

Fermi level: -5.88414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.93468    0.13861
  0   328     -5.88556    0.11190
  0   329     -5.88134    0.10956
  0   330     -5.87433    0.10567

  1   327     -5.93824    0.28092
  1   328     -5.92305    0.26492
  1   329     -5.91848    0.26001
  1   330     -5.90154    0.24151



Forces in eV/Ang:
  0 O    -0.00000    0.00695    1.72216
  1 Mn    0.00000   -0.04483   -2.46604
  2 Mn   -0.00000    0.00059    2.77146
  3 O    -0.91851   -0.00141   -1.02005
  4 O     0.91851   -0.00141   -1.02005
  5 O     0.00000   -0.00379    0.35111
  6 O     0.00000   -0.03430   -0.70250
  7 Mn   -0.00000    0.16707    0.24946
  8 Mn   -0.00000    0.01699   -0.64820
  9 O     0.02656   -0.05146   -0.01706
 10 O    -0.02656   -0.05146   -0.01706
 11 O    -0.00000    0.18568    0.33351
 12 O    -0.00000    0.02577   -0.03519
 13 Mn    0.00000   -0.02854   -0.00256
 14 Mn   -0.00000    0.01447    0.01716
 15 O    -0.00618    0.00257   -0.00258
 16 O     0.00618    0.00257   -0.00258
 17 O    -0.00000    0.02932    0.05206
 18 O    -0.00000    0.01943    0.00803
 19 Mn   -0.00000    0.02259    0.02491
 20 Mn    0.00000    0.00041   -0.13601
 21 O    -0.00294    0.07463    0.06535
 22 O     0.00294    0.07463    0.06535
 23 O    -0.00000    0.00941   -0.01786
 24 O     0.00000   -0.01345    1.68507
 25 Mn   -0.00000    0.02778   -2.49764
 26 Mn    0.00000   -0.00162    2.76588
 27 O    -0.92300   -0.00040   -1.02050
 28 O     0.92300   -0.00040   -1.02050
 29 O    -0.00000    0.00840    0.40172
 30 O    -0.00000    0.04790   -0.69190
 31 Mn    0.00000   -0.01153    0.30023
 32 Mn    0.00000   -0.09104   -0.31093
 33 O     0.02723    0.01676   -0.04640
 34 O    -0.02723    0.01676   -0.04640
 35 O     0.00000   -0.27525    0.32058
 36 O     0.00000    0.00052    0.04773
 37 Mn   -0.00000    0.02725   -0.04216
 38 Mn   -0.00000    0.01249    0.01284
 39 O    -0.02724   -0.00637    0.01077
 40 O     0.02724   -0.00637    0.01077
 41 O     0.00000   -0.00270   -0.00924
 42 O     0.00000   -0.01680    0.00868
 43 Mn    0.00000   -0.02814    0.00078
 44 Mn   -0.00000    0.03684    0.07035
 45 O    -0.01158   -0.08380   -0.02814
 46 O     0.01158   -0.08380   -0.02814
 47 O    -0.00000    0.06204    0.05165
 48 O    -0.00000    0.00997    1.66226
 49 Mn   -0.00000    0.01087   -2.39683
 50 Mn   -0.00000    0.00097    2.74304
 51 O    -0.91792    0.00176   -1.01839
 52 O     0.91792    0.00176   -1.01839
 53 O    -0.00000    0.00686    0.46797
 54 O     0.00000   -0.01228   -0.63120
 55 Mn    0.00000   -0.15641    0.23837
 56 Mn   -0.00000    0.03944   -0.09157
 57 O    -0.02435    0.03523    0.04263
 58 O     0.02435    0.03523    0.04263
 59 O    -0.00000    0.07822    0.35219
 60 O     0.00000   -0.02687    0.04190
 61 Mn    0.00000   -0.00754   -0.05433
 62 Mn    0.00000   -0.00926   -0.00068
 63 O     0.00549   -0.00566    0.00764
 64 O    -0.00549   -0.00566    0.00764
 65 O    -0.00000    0.00728   -0.03898
 66 O    -0.00000    0.00925   -0.02019
 67 Mn   -0.00000    0.00202    0.00667
 68 Mn    0.00000   -0.01026    0.06813
 69 O     0.00930   -0.00719    0.00776
 70 O    -0.00930   -0.00719    0.00776
 71 O     0.00000   -0.01885   -0.04120
 72 N     0.00000   -8.33703   -9.62971
 73 N    -0.00000    8.30686    9.85884

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O                    
                N                
          O     N  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    1.735863   23.460259    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.459844   24.306760    ( 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  15:10:49  -1.31   +inf  -584.643748    39     1      
iter:   2  15:13:52  +0.65  -1.60  -1348.761753    36     1      
iter:   3  15:16:56  -1.07  -0.82  -757.887913    36     1      
iter:   4  15:19:58  -1.24  -1.11  -614.954937    34     1      
iter:   5  15:23:00  -1.01  -1.58  -573.203643    35     1      
iter:   6  15:26:03  -0.62  -1.84  -565.280547    3      1      
iter:   7  15:29:05  +0.02  -2.05  -580.123385    36     1      
iter:   8  15:32:08  -0.60  -1.73  -567.320557    37     1      
iter:   9  15:35:10  -1.26  -2.00  -565.533698    33     1      
iter:  10  15:38:14  -1.16  -2.27  -566.944767    3      1      
iter:  11  15:41:17  -1.84  -2.01  -565.805290    4      1      
iter:  12  15:44:20  -1.97  -2.20  -564.946639    3      1      
iter:  13  15:47:23  -2.06  -2.67  -565.037736    3      1      
iter:  14  15:50:26  -2.21  -2.55  -565.026825    3      1      
iter:  15  15:53:29  -2.56  -2.49  -565.449469    4      1      
iter:  16  15:56:31  -2.03  -2.31  -566.315311    3      1      
iter:  17  15:59:33  -2.40  -2.10  -565.055883    3      1      
iter:  18  16:02:36  -2.67  -2.47  -565.514057    3      1      
iter:  19  16:05:39  -2.56  -2.24  -564.936896    3      1      
iter:  20  16:08:40  -2.81  -2.61  -565.024521    3      1      
iter:  21  16:11:43  -2.64  -2.49  -564.935695    3      1      
iter:  22  16:14:46  -2.86  -2.54  -564.886592    4      1      
iter:  23  16:17:48  -2.76  -2.56  -564.874408    3      1      
iter:  24  16:20:51  -2.66  -2.70  -564.949076    3      1      
iter:  25  16:23:54  -3.07  -2.62  -565.004357    3      1      
iter:  26  16:26:58  -2.90  -2.45  -564.839976    3      1      
iter:  27  16:30:01  -3.21  -2.72  -564.916387    4      1      
iter:  28  16:33:03  -3.34  -2.61  -564.787215    3      1      
iter:  29  16:36:07  -3.39  -2.91  -564.792162    3      1      
iter:  30  16:39:10  -3.44  -2.82  -564.797333    3      1      
iter:  31  16:42:13  -3.27  -2.79  -565.155847    3      1      
iter:  32  16:45:15  -3.30  -2.38  -564.773754    3      1      
iter:  33  16:48:17  -3.07  -2.93  -564.936333    3      1      
iter:  34  16:51:20  -3.39  -2.55  -564.809798    3      1      
iter:  35  16:54:22  -3.72  -2.72  -564.760156    2      1      
iter:  36  16:57:24  -3.92  -3.06  -564.749471    2      1      
iter:  37  17:00:27  -4.05  -3.17  -564.772446    3      1      
iter:  38  17:03:30  -4.20  -2.84  -564.748701    2      1      
iter:  39  17:06:34  -3.86  -3.18  -564.782183    3      1      
iter:  40  17:09:37  -3.90  -2.81  -564.761372    3      1      
iter:  41  17:12:40  -4.21  -3.03  -564.748321    3      1      
iter:  42  17:15:44  -4.42  -3.06  -564.748106    3      1      
iter:  43  17:18:47  -4.47  -3.07  -564.764964    3      1      
iter:  44  17:21:50  -4.59  -2.97  -564.740817    3      1      
iter:  45  17:24:53  -4.63  -3.20  -564.737542    3      1      
iter:  46  17:27:55  -4.76  -3.29  -564.741632    3      1      
iter:  47  17:30:57  -4.55  -3.12  -564.751434    3      1      
iter:  48  17:33:59  -4.52  -3.12  -564.741898    3      1      
iter:  49  17:37:01  -4.60  -3.26  -564.752066    3      1      
iter:  50  17:40:03  -4.59  -2.97  -564.740219    3      1      
iter:  51  17:43:06  -4.81  -3.32  -564.737129    3      1      
iter:  52  17:46:09  -5.12  -3.33  -564.736585    3      1      
iter:  53  17:49:14  -5.23  -3.41  -564.734533    3      1      
iter:  54  17:52:15  -5.23  -3.50  -564.733925    2      1      
iter:  55  17:55:18  -5.27  -3.49  -564.741520    3      1      
iter:  56  17:58:21  -5.10  -3.23  -564.737169    2      1      
iter:  57  18:01:23  -5.12  -3.26  -564.737077    2      1      
iter:  58  18:04:25  -5.08  -3.35  -564.735730    3      1      
iter:  59  18:07:26  -5.45  -3.25  -564.733711    2      1      
iter:  60  18:10:28  -5.59  -3.55  -564.733700    3      1      
iter:  61  18:13:30  -5.66  -3.48  -564.733383    2      1      
iter:  62  18:16:32  -5.39  -3.35  -564.735710    2      1      
iter:  63  18:19:35  -5.48  -3.44  -564.734439    3      1      
iter:  64  18:22:37  -5.08  -3.40  -564.741096    3      1      
iter:  65  18:25:40  -5.27  -3.25  -564.731719    3      1      
iter:  66  18:28:42  -5.48  -3.60  -564.732779    2      1      
iter:  67  18:31:44  -5.81  -3.61  -564.733602    2      1      
iter:  68  18:34:47  -5.89  -3.61  -564.732194    2      1      
iter:  69  18:37:49  -6.10  -3.62  -564.732414    2      1      
iter:  70  18:40:51  -5.69  -3.76  -564.733260    3      1      
iter:  71  18:43:53  -5.74  -3.39  -564.733148    2      1      
iter:  72  18:46:49  -5.72  -3.72  -564.732206    2      1      
iter:  73  18:49:39  -5.83  -3.62  -564.731510    3      1      
iter:  74  18:52:30  -5.85  -3.61  -564.733288    3      1      
iter:  75  18:55:20  -6.16  -3.61  -564.731646    2      1      
iter:  76  18:58:11  -6.06  -3.78  -564.732998    2      1      
iter:  77  19:01:01  -6.27  -3.69  -564.731244    2      1      
iter:  78  19:03:52  -6.20  -3.86  -564.732104    2      1      
iter:  79  19:06:42  -6.00  -3.82  -564.732649    2      1      
iter:  80  19:09:33  -5.92  -3.69  -564.732091    2      1      
iter:  81  19:12:23  -6.01  -3.52  -564.732039    2      1      
iter:  82  19:15:13  -6.18  -3.86  -564.731258    2      1      
iter:  83  19:18:03  -6.45  -3.77  -564.732060    2      1      
iter:  84  19:20:54  -6.65  -3.97  -564.731450    2      1      
iter:  85  19:23:43  -6.29  -3.97  -564.732009    2      1      
iter:  86  19:26:33  -6.16  -3.78  -564.733213    3      1      
iter:  87  19:29:24  -6.11  -3.64  -564.731595    2      1      
iter:  88  19:32:14  -6.24  -3.80  -564.732343    2      1      
iter:  89  19:35:05  -6.29  -3.87  -564.730970    2      1      
iter:  90  19:37:56  -6.56  -3.86  -564.731576    2      1      
iter:  91  19:40:47  -6.48  -4.05  -564.731558    2      1      
iter:  92  19:43:37  -6.42  -3.76  -564.731220    2      1      
iter:  93  19:46:28  -6.27  -3.78  -564.732012    2      1      
iter:  94  19:49:18  -6.52  -3.88  -564.731232    2      1      
iter:  95  19:52:08  -6.31  -4.00  -564.732619    2      1      
iter:  96  19:54:59  -6.39  -3.89  -564.731302    2      1      
iter:  97  19:57:48  -6.35  -4.03  -564.732379    2      1      
iter:  98  20:00:39  -6.47  -3.76  -564.731927    2      1      
iter:  99  20:03:29  -6.51  -3.97  -564.731323    2      1      
iter: 100  20:06:19  -7.00  -3.97  -564.731536    2      1      
iter: 101  20:09:10  -6.62  -4.18  -564.730929    2      1      
iter: 102  20:12:00  -6.60  -4.04  -564.731845    2      1      
iter: 103  20:14:51  -6.48  -4.10  -564.731392    2      1      
iter: 104  20:17:42  -6.60  -3.77  -564.731302    2      1      
iter: 105  20:20:32  -6.61  -4.11  -564.731867    2      1      
iter: 106  20:23:23  -7.11  -4.01  -564.731379    2      1      
iter: 107  20:26:13  -7.09  -4.34  -564.731679    2      1      
iter: 108  20:29:03  -7.14  -4.28  -564.731212    2      1      
iter: 109  20:31:54  -6.88  -4.25  -564.732000    2      1      
iter: 110  20:34:45  -6.96  -3.93  -564.731453    2      1      
iter: 111  20:37:36  -6.84  -4.30  -564.731253    2      1      
iter: 112  20:40:27  -7.06  -4.05  -564.731460    2      1      
iter: 113  20:43:18  -7.38  -4.40  -564.731308    2      1      
iter: 114  20:46:09  -7.47  -4.39  -564.731584    2      1      

Converged after 114 iterations.

Dipole moment: (-45.162226, -27.095652, 0.153174) |e|*Ang

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

Kinetic:       +339.949914
Potential:     -464.826469
External:        +0.000000
XC:            -466.227274
Entropy (-ST):   -2.955870
Local:          +27.850181
--------------------------
Free energy:   -566.209519
Extrapolated:  -564.731584

Fermi level: -5.87608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.92669    0.13864
  0   328     -5.87760    0.11195
  0   329     -5.87321    0.10952
  0   330     -5.86619    0.10562

  1   327     -5.92991    0.28063
  1   328     -5.91502    0.26495
  1   329     -5.91052    0.26012
  1   330     -5.89342    0.24143



Forces in eV/Ang:
  0 O    -0.00000    0.00659    1.72419
  1 Mn    0.00000   -0.04505   -2.46659
  2 Mn    0.00000    0.00005    2.77198
  3 O    -0.91771   -0.00177   -1.01864
  4 O     0.91771   -0.00177   -1.01864
  5 O     0.00000   -0.00408    0.34962
  6 O     0.00000   -0.03452   -0.70398
  7 Mn   -0.00000    0.16673    0.24889
  8 Mn   -0.00000    0.01646   -0.64828
  9 O     0.02650   -0.05167   -0.01729
 10 O    -0.02650   -0.05167   -0.01729
 11 O    -0.00000    0.18575    0.33356
 12 O    -0.00000    0.02576   -0.03539
 13 Mn    0.00000   -0.02899   -0.00245
 14 Mn   -0.00000    0.01504    0.01755
 15 O    -0.00608    0.00327   -0.00153
 16 O     0.00608    0.00327   -0.00153
 17 O    -0.00000    0.03089    0.05065
 18 O    -0.00000    0.01983    0.00996
 19 Mn   -0.00000    0.02330    0.02928
 20 Mn    0.00000    0.00069   -0.12235
 21 O    -0.00062    0.07106    0.05968
 22 O     0.00062    0.07106    0.05968
 23 O     0.00000    0.00796   -0.02100
 24 O     0.00000   -0.01319    1.68715
 25 Mn   -0.00000    0.02769   -2.49767
 26 Mn    0.00000   -0.00111    2.76638
 27 O    -0.92221   -0.00043   -1.01908
 28 O     0.92221   -0.00043   -1.01908
 29 O    -0.00000    0.00867    0.40013
 30 O    -0.00000    0.04812   -0.69340
 31 Mn    0.00000   -0.01148    0.29953
 32 Mn    0.00000   -0.09059   -0.31112
 33 O     0.02714    0.01673   -0.04657
 34 O    -0.02714    0.01673   -0.04657
 35 O     0.00000   -0.27528    0.32069
 36 O     0.00000    0.00044    0.04740
 37 Mn   -0.00000    0.02685   -0.04191
 38 Mn   -0.00000    0.01243    0.01340
 39 O    -0.02682   -0.00637    0.01181
 40 O     0.02682   -0.00637    0.01181
 41 O     0.00000   -0.00333   -0.00607
 42 O     0.00000   -0.01779    0.01049
 43 Mn    0.00000   -0.02713    0.01050
 44 Mn   -0.00000    0.03586    0.07719
 45 O    -0.00759   -0.08155   -0.03688
 46 O     0.00759   -0.08155   -0.03688
 47 O    -0.00000    0.06365    0.04784
 48 O    -0.00000    0.01009    1.66425
 49 Mn   -0.00000    0.01116   -2.39723
 50 Mn   -0.00000    0.00100    2.74382
 51 O    -0.91713    0.00215   -1.01700
 52 O     0.91713    0.00215   -1.01700
 53 O    -0.00000    0.00690    0.46640
 54 O     0.00000   -0.01229   -0.63306
 55 Mn    0.00000   -0.15614    0.23782
 56 Mn   -0.00000    0.03950   -0.09190
 57 O    -0.02437    0.03548    0.04244
 58 O     0.02437    0.03548    0.04244
 59 O    -0.00000    0.07820    0.35213
 60 O     0.00000   -0.02672    0.04146
 61 Mn    0.00000   -0.00766   -0.05376
 62 Mn    0.00000   -0.01010   -0.00080
 63 O     0.00574   -0.00600    0.00860
 64 O    -0.00574   -0.00600    0.00860
 65 O    -0.00000    0.00776   -0.03666
 66 O    -0.00000    0.00930   -0.01957
 67 Mn    0.00000    0.00057    0.01059
 68 Mn    0.00000   -0.01080    0.06699
 69 O     0.01021   -0.00652    0.00463
 70 O    -0.01021   -0.00652    0.00463
 71 O     0.00000   -0.01932   -0.04459
 72 N    -0.00000    0.79830    1.10074
 73 N     0.00000   -0.90946   -0.89343

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O                    
                N                
          O     N  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    1.740630   23.468501    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.451808   24.301402    ( 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  20:52:32  -2.69   +inf  -567.925776    36     1      
iter:   2  20:55:35  -0.37  -1.91  -846.181747    36     1      
iter:   3  20:58:38  -1.72  -1.05  -633.781263    36     1      
iter:   4  21:01:40  -1.68  -1.39  -574.778400    3      1      
iter:   5  21:04:40  -1.85  -1.76  -566.555202    4      1      
iter:   6  21:07:42  -2.11  -2.10  -565.040446    4      1      
iter:   7  21:10:43  -1.98  -2.51  -570.379972    3      1      
iter:   8  21:13:45  -2.56  -1.81  -565.524572    4      1      
iter:   9  21:16:47  -2.95  -2.22  -564.838220    3      1      
iter:  10  21:19:49  -3.30  -2.67  -564.832795    3      1      
iter:  11  21:22:51  -3.45  -2.79  -564.890668    3      1      
iter:  12  21:25:54  -3.69  -2.62  -564.766779    3      1      
iter:  13  21:28:56  -3.94  -3.09  -564.765761    3      1      
iter:  14  21:31:58  -4.00  -3.07  -564.775931    3      1      
iter:  15  21:35:01  -4.37  -2.93  -564.784023    3      1      
iter:  16  21:38:03  -4.34  -2.90  -564.790792    3      1      
iter:  17  21:41:05  -4.50  -2.86  -564.752745    3      1      
iter:  18  21:44:07  -4.54  -3.19  -564.772223    3      1      
iter:  19  21:47:09  -4.73  -2.98  -564.767367    3      1      
iter:  20  21:50:10  -4.52  -2.99  -564.780389    3      1      
iter:  21  21:53:12  -3.92  -2.88  -564.872005    3      1      
iter:  22  21:56:14  -4.04  -2.60  -564.762343    3      1      
iter:  23  21:59:15  -4.25  -3.12  -564.766822    3      1      
iter:  24  22:02:17  -4.44  -2.99  -564.748036    3      1      
iter:  25  22:05:18  -4.77  -3.19  -564.747897    3      1      
iter:  26  22:08:23  -5.57  -3.25  -564.746362    2      1      
iter:  27  22:11:25  -4.41  -3.28  -564.827956    3      1      
iter:  28  22:14:27  -4.41  -2.68  -564.751227    3      1      
iter:  29  22:17:30  -4.62  -3.17  -564.747405    3      1      
iter:  30  22:20:32  -4.73  -3.21  -564.758890    3      1      
iter:  31  22:23:34  -4.44  -3.02  -564.754519    3      1      
iter:  32  22:26:35  -4.41  -3.16  -564.741396    3      1      
iter:  33  22:29:37  -4.18  -3.32  -564.794292    3      1      
iter:  34  22:32:38  -4.40  -2.78  -564.746734    3      1      
iter:  35  22:35:39  -5.08  -3.16  -564.738561    2      1      
iter:  36  22:38:43  -5.10  -3.37  -564.738629    3      1      
iter:  37  22:41:45  -4.87  -3.53  -564.744029    3      1      
iter:  38  22:44:47  -5.14  -3.24  -564.742633    3      1      
iter:  39  22:47:49  -5.16  -3.21  -564.737302    3      1      
iter:  40  22:50:51  -4.65  -3.36  -564.756558    3      1      
iter:  41  22:53:54  -4.77  -3.00  -564.738389    3      1      
iter:  42  22:56:57  -5.08  -3.39  -564.737420    2      1      
iter:  43  22:59:58  -5.43  -3.57  -564.738636    2      1      
iter:  44  23:03:00  -5.89  -3.38  -564.734914    2      1      
iter:  45  23:06:02  -5.94  -3.64  -564.737161    2      1      
iter:  46  23:09:02  -5.25  -3.41  -564.738687    3      1      
iter:  47  23:12:04  -4.94  -3.32  -564.736803    3      1      
iter:  48  23:15:06  -5.22  -3.30  -564.736389    3      1      
iter:  49  23:18:07  -5.52  -3.57  -564.733639    2      1      
iter:  50  23:21:09  -5.83  -3.67  -564.736105    2      1      
iter:  51  23:24:12  -6.33  -3.47  -564.733705    2      1      
iter:  52  23:27:15  -5.48  -3.80  -564.736215    3      1      
iter:  53  23:30:19  -5.55  -3.53  -564.734385    3      1      
iter:  54  23:33:20  -6.04  -3.65  -564.733316    2      1      
iter:  55  23:36:23  -6.11  -3.78  -564.734513    2      1      
iter:  56  23:39:26  -5.93  -3.69  -564.732934    2      1      
iter:  57  23:42:28  -6.01  -3.64  -564.733664    2      1      
iter:  58  23:45:29  -5.80  -3.75  -564.734182    2      1      
iter:  59  23:48:29  -5.53  -3.68  -564.734257    3      1      
iter:  60  23:51:30  -5.69  -3.52  -564.733291    3      1      
iter:  61  23:54:32  -6.10  -3.83  -564.733260    2      1      
iter:  62  23:57:34  -6.08  -3.81  -564.735547    2      1      
iter:  63  00:00:37  -6.05  -3.53  -564.732837    2      1      
iter:  64  00:03:39  -6.03  -3.95  -564.732471    3      1      
iter:  65  00:06:42  -5.89  -3.80  -564.732413    2      1      
iter:  66  00:09:43  -5.57  -3.98  -564.734683    3      1      
iter:  67  00:12:46  -5.63  -3.54  -564.734253    3      1      
iter:  68  00:15:49  -5.99  -3.65  -564.732000    2      1      
iter:  69  00:18:51  -6.31  -3.81  -564.732776    2      1      
iter:  70  00:21:52  -6.89  -3.95  -564.732636    2      1      
iter:  71  00:24:53  -7.17  -4.17  -564.732596    2      1      
iter:  72  00:27:55  -6.54  -4.13  -564.732501    2      1      
iter:  73  00:30:57  -6.03  -3.96  -564.732231    2      1      
iter:  74  00:33:59  -6.20  -3.66  -564.733206    2      1      
iter:  75  00:36:59  -6.24  -3.91  -564.732474    2      1      
iter:  76  00:40:01  -6.44  -3.93  -564.732400    2      1      
iter:  77  00:43:05  -7.07  -4.12  -564.732305    2      1      
iter:  78  00:46:08  -7.51  -4.42  -564.732327    2      1      

Converged after 78 iterations.

Dipole moment: (-45.162489, -27.086598, 0.140234) |e|*Ang

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

Kinetic:       +342.943343
Potential:     -467.206741
External:        +0.000000
XC:            -466.857228
Entropy (-ST):   -2.955981
Local:          +27.866290
--------------------------
Free energy:   -566.210317
Extrapolated:  -564.732327

Fermi level: -5.88717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.93780    0.13865
  0   328     -5.88852    0.11186
  0   329     -5.88432    0.10953
  0   330     -5.87726    0.10561

  1   327     -5.94109    0.28072
  1   328     -5.92604    0.26487
  1   329     -5.92168    0.26018
  1   330     -5.90465    0.24159



Forces in eV/Ang:
  0 O    -0.00000    0.00661    1.72576
  1 Mn    0.00000   -0.04580   -2.46397
  2 Mn    0.00000    0.00005    2.77273
  3 O    -0.91794   -0.00214   -1.01925
  4 O     0.91794   -0.00214   -1.01925
  5 O     0.00000   -0.00416    0.34970
  6 O     0.00000   -0.03437   -0.70364
  7 Mn   -0.00000    0.16652    0.24945
  8 Mn   -0.00000    0.01638   -0.64792
  9 O     0.02690   -0.05172   -0.01714
 10 O    -0.02690   -0.05172   -0.01714
 11 O    -0.00000    0.18568    0.33415
 12 O    -0.00000    0.02576   -0.03453
 13 Mn    0.00000   -0.02811   -0.00214
 14 Mn   -0.00000    0.01479    0.01848
 15 O    -0.00631    0.00266   -0.00202
 16 O     0.00631    0.00266   -0.00202
 17 O    -0.00000    0.03009    0.05172
 18 O    -0.00000    0.01879    0.00956
 19 Mn   -0.00000    0.02338    0.02140
 20 Mn    0.00000   -0.00016   -0.14122
 21 O    -0.00108    0.07067    0.05985
 22 O     0.00108    0.07067    0.05985
 23 O     0.00000    0.00749   -0.03316
 24 O     0.00000   -0.01255    1.68857
 25 Mn   -0.00000    0.02838   -2.49495
 26 Mn    0.00000   -0.00047    2.76734
 27 O    -0.92239   -0.00003   -1.01969
 28 O     0.92239   -0.00003   -1.01969
 29 O    -0.00000    0.00905    0.40028
 30 O    -0.00000    0.04800   -0.69352
 31 Mn    0.00000   -0.01130    0.30010
 32 Mn    0.00000   -0.09013   -0.31085
 33 O     0.02750    0.01678   -0.04647
 34 O    -0.02750    0.01678   -0.04647
 35 O     0.00000   -0.27525    0.32132
 36 O     0.00000    0.00051    0.04875
 37 Mn   -0.00000    0.02678   -0.04148
 38 Mn   -0.00000    0.01198    0.01421
 39 O    -0.02738   -0.00641    0.01138
 40 O     0.02738   -0.00641    0.01138
 41 O     0.00000   -0.00263   -0.00861
 42 O     0.00000   -0.01642    0.01022
 43 Mn    0.00000   -0.02779   -0.00328
 44 Mn   -0.00000    0.03585    0.06326
 45 O    -0.00707   -0.08051   -0.03925
 46 O     0.00707   -0.08051   -0.03925
 47 O    -0.00000    0.06422    0.04163
 48 O    -0.00000    0.00942    1.66565
 49 Mn   -0.00000    0.01123   -2.39588
 50 Mn   -0.00000    0.00036    2.74477
 51 O    -0.91729    0.00211   -1.01759
 52 O     0.91729    0.00211   -1.01759
 53 O    -0.00000    0.00660    0.46657
 54 O     0.00000   -0.01228   -0.63313
 55 Mn    0.00000   -0.15611    0.23849
 56 Mn   -0.00000    0.03910   -0.09162
 57 O    -0.02390    0.03548    0.04252
 58 O     0.02390    0.03548    0.04252
 59 O    -0.00000    0.07826    0.35298
 60 O     0.00000   -0.02678    0.04309
 61 Mn    0.00000   -0.00806   -0.05475
 62 Mn    0.00000   -0.00905   -0.00047
 63 O     0.00539   -0.00561    0.00828
 64 O    -0.00539   -0.00561    0.00828
 65 O    -0.00000    0.00744   -0.03866
 66 O    -0.00000    0.00902   -0.01907
 67 Mn    0.00000    0.00140    0.00490
 68 Mn    0.00000   -0.01025    0.06040
 69 O     0.00893   -0.00700    0.00668
 70 O    -0.00893   -0.00700    0.00668
 71 O     0.00000   -0.01979   -0.05157
 72 N     0.00000   -0.82767   -0.89650
 73 N    -0.00000    0.83795    1.13501

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O                    
                N                
          O     N  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    1.738038   23.465757    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.455158   24.305321    ( 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  02:44:11  -3.30   +inf  -564.903068    4      1      
iter:   2  02:47:14  -2.49  -2.52  -569.850280    37     1      
iter:   3  02:50:17  -2.80  -1.84  -565.405444    4      1      
iter:   4  02:53:19  -3.23  -2.29  -564.976670    3      1      
iter:   5  02:56:21  -3.75  -2.48  -564.757153    3      1      
iter:   6  02:59:23  -4.25  -3.11  -564.746598    3      1      
iter:   7  03:02:25  -4.54  -3.32  -564.745402    3      1      
iter:   8  03:05:26  -4.70  -3.53  -564.747974    3      1      
iter:   9  03:08:28  -4.94  -3.27  -564.741788    3      1      
iter:  10  03:11:31  -5.03  -3.52  -564.761742    3      1      
iter:  11  03:14:34  -4.70  -3.10  -564.749785    3      1      
iter:  12  03:17:37  -4.87  -3.16  -564.747498    2      1      
iter:  13  03:20:39  -4.78  -3.21  -564.742524    2      1      
iter:  14  03:23:42  -4.75  -3.45  -564.743976    3      1      
iter:  15  03:26:45  -5.03  -3.47  -564.743045    3      1      
iter:  16  03:29:46  -5.55  -3.50  -564.741665    2      1      
iter:  17  03:32:48  -5.88  -3.35  -564.740632    2      1      
iter:  18  03:35:50  -5.80  -3.68  -564.741231    2      1      
iter:  19  03:38:52  -5.70  -3.59  -564.741951    3      1      
iter:  20  03:41:53  -5.28  -3.37  -564.741140    3      1      
iter:  21  03:44:55  -4.89  -3.49  -564.748161    3      1      
iter:  22  03:47:57  -4.81  -3.20  -564.748841    3      1      
iter:  23  03:51:00  -5.21  -3.33  -564.740680    3      1      
iter:  24  03:54:02  -5.53  -3.53  -564.739712    2      1      
iter:  25  03:57:05  -6.25  -3.59  -564.739550    2      1      
iter:  26  04:00:09  -6.34  -3.81  -564.739402    2      1      
iter:  27  04:03:11  -5.49  -3.78  -564.741029    2      1      
iter:  28  04:06:13  -5.41  -3.52  -564.739054    3      1      
iter:  29  04:09:16  -5.48  -3.54  -564.743050    2      1      
iter:  30  04:12:18  -5.49  -3.43  -564.740905    2      1      
iter:  31  04:15:20  -5.74  -3.68  -564.739522    2      1      
iter:  32  04:18:22  -6.09  -3.59  -564.738565    2      1      
iter:  33  04:21:24  -5.95  -3.90  -564.739183    3      1      
iter:  34  04:24:25  -5.52  -3.69  -564.741144    3      1      
iter:  35  04:27:27  -5.46  -3.66  -564.742115    3      1      
iter:  36  04:30:29  -5.81  -3.51  -564.738104    2      1      
iter:  37  04:33:30  -5.92  -3.78  -564.739024    2      1      
iter:  38  04:36:32  -6.29  -3.94  -564.738495    2      1      
iter:  39  04:39:35  -6.77  -3.91  -564.738329    2      1      
iter:  40  04:42:37  -6.35  -4.15  -564.738650    3      1      
iter:  41  04:45:41  -6.05  -3.82  -564.738478    2      1      
iter:  42  04:48:43  -6.03  -3.67  -564.740400    2      1      
iter:  43  04:51:45  -6.05  -3.79  -564.738327    3      1      
iter:  44  04:54:48  -5.89  -3.88  -564.739705    3      1      
iter:  45  04:57:49  -6.14  -3.74  -564.738482    3      1      
iter:  46  05:00:50  -6.71  -4.17  -564.738549    2      1      
iter:  47  05:03:52  -6.68  -4.36  -564.738644    2      1      
iter:  48  05:06:54  -6.88  -4.12  -564.738146    2      1      
iter:  49  05:09:56  -7.10  -4.14  -564.738645    2      1      
iter:  50  05:12:58  -6.74  -4.29  -564.738355    2      1      
iter:  51  05:16:01  -6.73  -3.89  -564.738571    2      1      
iter:  52  05:19:04  -6.91  -4.29  -564.738369    2      1      
iter:  53  05:22:08  -6.78  -4.15  -564.738361    2      1      
iter:  54  05:25:09  -6.84  -4.27  -564.738628    2      1      
iter:  55  05:28:12  -7.19  -4.30  -564.738228    2      1      
iter:  56  05:31:15  -7.14  -4.23  -564.738596    2      1      
iter:  57  05:34:17  -7.14  -4.26  -564.738249    2      1      
iter:  58  05:37:18  -7.22  -4.15  -564.738425    2      1      
iter:  59  05:40:20  -7.12  -4.49  -564.738418    2      1      
iter:  60  05:43:21  -7.01  -4.20  -564.738193    2      1      
iter:  61  05:46:21  -7.06  -4.38  -564.738601    2      1      
iter:  62  05:49:23  -7.05  -4.34  -564.738218    2      1      
iter:  63  05:52:26  -7.05  -4.12  -564.738686    2      1      
iter:  64  05:55:29  -7.18  -4.24  -564.738298    2      1      
iter:  65  05:58:32  -7.49  -4.32  -564.738340    2      1      

Converged after 65 iterations.

Dipole moment: (-45.162366, -27.097620, 0.155704) |e|*Ang

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

Kinetic:       +341.402477
Potential:     -465.977403
External:        +0.000000
XC:            -466.542826
Entropy (-ST):   -2.956267
Local:          +27.857545
--------------------------
Free energy:   -566.216474
Extrapolated:  -564.738340

Fermi level: -5.87234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.92319    0.13877
  0   328     -5.87330    0.11165
  0   329     -5.86948    0.10952
  0   330     -5.86226    0.10552

  1   327     -5.92632    0.28079
  1   328     -5.91095    0.26460
  1   329     -5.90687    0.26021
  1   330     -5.88986    0.24164



Forces in eV/Ang:
  0 O    -0.00000    0.00678    1.72315
  1 Mn    0.00000   -0.04643   -2.46238
  2 Mn   -0.00000    0.00024    2.77226
  3 O    -0.91774   -0.00268   -1.01840
  4 O     0.91774   -0.00268   -1.01840
  5 O     0.00000   -0.00405    0.35044
  6 O     0.00000   -0.03446   -0.70121
  7 Mn   -0.00000    0.16594    0.24971
  8 Mn   -0.00000    0.01603   -0.64732
  9 O     0.02671   -0.05231   -0.01649
 10 O    -0.02671   -0.05231   -0.01649
 11 O    -0.00000    0.18535    0.33456
 12 O    -0.00000    0.02526   -0.03414
 13 Mn    0.00000   -0.02663   -0.00271
 14 Mn   -0.00000    0.01424    0.01898
 15 O    -0.00614    0.00103   -0.00280
 16 O     0.00614    0.00103   -0.00280
 17 O    -0.00000    0.03055    0.04571
 18 O    -0.00000    0.01891    0.00692
 19 Mn   -0.00000    0.02360    0.02867
 20 Mn    0.00000    0.00014   -0.13204
 21 O    -0.00144    0.07289    0.06631
 22 O     0.00144    0.07289    0.06631
 23 O    -0.00000    0.00996   -0.00718
 24 O     0.00000   -0.01190    1.68572
 25 Mn   -0.00000    0.02919   -2.49384
 26 Mn   -0.00000    0.00013    2.76707
 27 O    -0.92226    0.00064   -1.01891
 28 O     0.92226    0.00064   -1.01891
 29 O    -0.00000    0.00947    0.40122
 30 O    -0.00000    0.04828   -0.69162
 31 Mn    0.00000   -0.01091    0.30023
 32 Mn    0.00000   -0.08931   -0.31031
 33 O     0.02729    0.01713   -0.04591
 34 O    -0.02729    0.01713   -0.04591
 35 O     0.00000   -0.27473    0.32165
 36 O     0.00000    0.00163    0.04892
 37 Mn   -0.00000    0.02648   -0.04217
 38 Mn   -0.00000    0.01141    0.01492
 39 O    -0.02769   -0.00621    0.01059
 40 O     0.02769   -0.00621    0.01059
 41 O     0.00000   -0.00245   -0.01063
 42 O     0.00000   -0.01655    0.00753
 43 Mn    0.00000   -0.02757    0.00907
 44 Mn   -0.00000    0.03649    0.07691
 45 O    -0.01000   -0.08343   -0.02535
 46 O     0.01000   -0.08343   -0.02535
 47 O    -0.00000    0.06055    0.05976
 48 O    -0.00000    0.00859    1.66289
 49 Mn   -0.00000    0.01107   -2.39566
 50 Mn    0.00000   -0.00044    2.74445
 51 O    -0.91704    0.00199   -1.01672
 52 O     0.91704    0.00199   -1.01672
 53 O    -0.00000    0.00610    0.46781
 54 O     0.00000   -0.01252   -0.63103
 55 Mn    0.00000   -0.15591    0.23876
 56 Mn   -0.00000    0.03855   -0.09110
 57 O    -0.02409    0.03572    0.04312
 58 O     0.02409    0.03572    0.04312
 59 O    -0.00000    0.07807    0.35327
 60 O     0.00000   -0.02745    0.04351
 61 Mn    0.00000   -0.00906   -0.05731
 62 Mn    0.00000   -0.00692    0.00013
 63 O     0.00516   -0.00471    0.00750
 64 O    -0.00516   -0.00471    0.00750
 65 O    -0.00000    0.00747   -0.04035
 66 O    -0.00000    0.00920   -0.02179
 67 Mn    0.00000    0.00080    0.00969
 68 Mn    0.00000   -0.01097    0.06767
 69 O     0.01000   -0.00694    0.00910
 70 O    -0.01000   -0.00694    0.00910
 71 O     0.00000   -0.01795   -0.03405
 72 N     0.00000   -0.09093    0.04566
 73 N     0.00000   -0.01106    0.17512

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O                    
                N                
          O     N  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    1.737111   23.466626    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.456124   24.307793    ( 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  06:19:17  -4.21   +inf  -564.780888    3      1      
iter:   2  06:22:20  -3.10  -3.00  -566.641251    3      1      
iter:   3  06:25:22  -3.35  -2.07  -565.131095    3      1      
iter:   4  06:28:24  -3.73  -2.43  -564.760485    3      1      
iter:   5  06:31:26  -4.25  -3.06  -564.743772    3      1      
iter:   6  06:34:27  -4.69  -3.41  -564.740182    3      1      
iter:   7  06:37:29  -4.97  -3.62  -564.740082    3      1      
iter:   8  06:40:29  -5.40  -3.84  -564.738154    2      1      
iter:   9  06:43:31  -5.59  -4.01  -564.738999    2      1      
iter:  10  06:46:34  -5.61  -4.16  -564.738363    2      1      
iter:  11  06:49:36  -5.96  -4.13  -564.738894    2      1      
iter:  12  06:52:39  -5.82  -3.98  -564.738399    3      1      
iter:  13  06:55:41  -5.83  -3.91  -564.738439    2      1      
iter:  14  06:58:44  -5.79  -4.15  -564.740794    2      1      
iter:  15  07:01:46  -6.05  -3.72  -564.738399    2      1      
iter:  16  07:04:47  -6.64  -3.77  -564.738192    2      1      
iter:  17  07:07:49  -6.76  -4.07  -564.738204    2      1      
iter:  18  07:10:51  -6.43  -4.04  -564.738717    2      1      
iter:  19  07:13:52  -6.33  -4.01  -564.738454    3      1      
iter:  20  07:16:53  -6.37  -4.03  -564.737809    2      1      
iter:  21  07:19:54  -5.89  -3.87  -564.742315    2      1      
iter:  22  07:22:56  -5.97  -3.49  -564.738493    2      1      
iter:  23  07:25:58  -6.66  -4.15  -564.738410    2      1      
iter:  24  07:29:00  -6.90  -4.28  -564.738334    2      1      
iter:  25  07:32:04  -6.52  -4.16  -564.738767    2      1      
iter:  26  07:35:09  -6.51  -4.05  -564.738225    2      1      
iter:  27  07:38:10  -6.34  -4.28  -564.739572    2      1      
iter:  28  07:41:13  -6.29  -3.90  -564.738145    2      1      
iter:  29  07:44:16  -6.59  -4.06  -564.738146    2      1      
iter:  30  07:47:18  -7.24  -4.29  -564.738247    2      1      
iter:  31  07:50:20  -7.39  -4.50  -564.738183    2      1      
iter:  32  07:53:21  -7.10  -4.60  -564.738471    2      1      
iter:  33  07:56:25  -7.06  -4.39  -564.738292    2      1      
iter:  34  07:59:25  -7.19  -4.26  -564.738152    2      1      
iter:  35  08:02:27  -6.95  -4.47  -564.738756    2      1      
iter:  36  08:05:29  -6.99  -4.24  -564.738224    2      1      
iter:  37  08:08:31  -7.34  -4.59  -564.738333    2      1      
iter:  38  08:11:33  -7.68  -4.62  -564.738246    2      1      

Converged after 38 iterations.

Dipole moment: (-45.162330, -27.093767, 0.149797) |e|*Ang

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

Kinetic:       +341.002077
Potential:     -465.656934
External:        +0.000000
XC:            -466.465490
Entropy (-ST):   -2.956326
Local:          +27.860264
--------------------------
Free energy:   -566.216409
Extrapolated:  -564.738246

Fermi level: -5.87755

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.92859    0.13887
  0   328     -5.87846    0.11162
  0   329     -5.87453    0.10943
  0   330     -5.86707    0.10529

  1   327     -5.93082    0.28005
  1   328     -5.91609    0.26452
  1   329     -5.91228    0.26042
  1   330     -5.89519    0.24177



Forces in eV/Ang:
  0 O    -0.00000    0.00653    1.72411
  1 Mn    0.00000   -0.04567   -2.46048
  2 Mn   -0.00000    0.00009    2.77271
  3 O    -0.91781   -0.00222   -1.01804
  4 O     0.91781   -0.00222   -1.01804
  5 O     0.00000   -0.00412    0.35102
  6 O     0.00000   -0.03449   -0.70101
  7 Mn   -0.00000    0.16649    0.24976
  8 Mn   -0.00000    0.01636   -0.64691
  9 O     0.02684   -0.05184   -0.01631
 10 O    -0.02684   -0.05184   -0.01631
 11 O    -0.00000    0.18555    0.33465
 12 O    -0.00000    0.02554   -0.03419
 13 Mn    0.00000   -0.02700   -0.00235
 14 Mn   -0.00000    0.01463    0.02006
 15 O    -0.00581    0.00165   -0.00180
 16 O     0.00581    0.00165   -0.00180
 17 O    -0.00000    0.03060    0.04889
 18 O    -0.00000    0.01886    0.00759
 19 Mn   -0.00000    0.02452    0.03145
 20 Mn    0.00000   -0.00043   -0.13645
 21 O    -0.00110    0.07197    0.06520
 22 O     0.00110    0.07197    0.06520
 23 O    -0.00000    0.00879   -0.01725
 24 O     0.00000   -0.01265    1.68689
 25 Mn   -0.00000    0.02830   -2.49155
 26 Mn    0.00000   -0.00048    2.76739
 27 O    -0.92228    0.00005   -1.01848
 28 O     0.92228    0.00005   -1.01848
 29 O    -0.00000    0.00895    0.40178
 30 O    -0.00000    0.04816   -0.69066
 31 Mn    0.00000   -0.01126    0.30044
 32 Mn    0.00000   -0.09016   -0.30986
 33 O     0.02745    0.01686   -0.04563
 34 O    -0.02745    0.01686   -0.04563
 35 O     0.00000   -0.27497    0.32173
 36 O     0.00000    0.00111    0.04883
 37 Mn   -0.00000    0.02658   -0.04167
 38 Mn   -0.00000    0.01110    0.01597
 39 O    -0.02728   -0.00624    0.01158
 40 O     0.02728   -0.00624    0.01158
 41 O     0.00000   -0.00251   -0.00784
 42 O     0.00000   -0.01654    0.00813
 43 Mn    0.00000   -0.02763    0.01014
 44 Mn   -0.00000    0.03621    0.07186
 45 O    -0.00904   -0.08241   -0.02822
 46 O     0.00904   -0.08241   -0.02822
 47 O    -0.00000    0.06234    0.05269
 48 O    -0.00000    0.00958    1.66404
 49 Mn   -0.00000    0.01119   -2.39189
 50 Mn   -0.00000    0.00033    2.74480
 51 O    -0.91703    0.00212   -1.01637
 52 O     0.91703    0.00212   -1.01637
 53 O    -0.00000    0.00665    0.46815
 54 O     0.00000   -0.01235   -0.63038
 55 Mn    0.00000   -0.15612    0.23873
 56 Mn   -0.00000    0.03910   -0.09064
 57 O    -0.02400    0.03552    0.04337
 58 O     0.02400    0.03552    0.04337
 59 O    -0.00000    0.07810    0.35314
 60 O     0.00000   -0.02722    0.04338
 61 Mn    0.00000   -0.00886   -0.05648
 62 Mn    0.00000   -0.00737    0.00069
 63 O     0.00563   -0.00517    0.00847
 64 O    -0.00563   -0.00517    0.00847
 65 O    -0.00000    0.00745   -0.03798
 66 O    -0.00000    0.00903   -0.02059
 67 Mn    0.00000    0.00022    0.01360
 68 Mn    0.00000   -0.01034    0.06430
 69 O     0.00966   -0.00692    0.00925
 70 O    -0.00966   -0.00692    0.00925
 71 O     0.00000   -0.01894   -0.03967
 72 N    -0.00000    0.15320    0.32029
 73 N     0.00000   -0.25993   -0.12900

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O                    
                N                
          O     N  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    1.737867   23.468490    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.454969   24.307394    ( 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  09:18:22  -3.83   +inf  -565.252029    2      1      
iter:   2  09:21:28  -1.64  -2.34  -626.542802    3      1      
iter:   3  09:24:28  -2.22  -1.40  -567.281520    3      1      
iter:   4  09:27:30  -2.74  -2.00  -565.319047    4      1      
iter:   5  09:30:31  -3.02  -2.27  -564.790444    3      1      
iter:   6  09:33:32  -3.38  -2.83  -564.743334    3      1      
iter:   7  09:36:33  -3.65  -3.49  -564.747323    3      1      
iter:   8  09:39:34  -4.07  -3.27  -564.741776    2      1      
iter:   9  09:42:37  -4.33  -3.68  -564.740300    3      1      
iter:  10  09:45:39  -4.64  -3.65  -564.741643    2      1      
iter:  11  09:48:42  -4.80  -3.36  -564.740113    2      1      
iter:  12  09:51:43  -5.02  -4.00  -564.738958    2      1      
iter:  13  09:54:46  -5.21  -4.04  -564.740243    2      1      
iter:  14  09:57:49  -5.37  -3.96  -564.739760    3      1      
iter:  15  10:00:51  -5.57  -3.72  -564.739789    2      1      
iter:  16  10:03:53  -5.65  -4.06  -564.739286    2      1      
iter:  17  10:06:54  -5.57  -3.59  -564.740283    2      1      
iter:  18  10:09:54  -5.74  -3.64  -564.740556    2      1      
iter:  19  10:12:55  -5.94  -3.74  -564.739057    2      1      
iter:  20  10:15:57  -5.51  -3.97  -564.742240    3      1      
iter:  21  10:18:59  -5.57  -3.46  -564.739038    3      1      
iter:  22  10:21:59  -6.05  -4.07  -564.739118    2      1      
iter:  23  10:25:01  -5.72  -4.13  -564.740906    2      1      
iter:  24  10:28:03  -5.82  -3.43  -564.738925    2      1      
iter:  25  10:31:07  -6.56  -4.29  -564.739009    2      1      
iter:  26  10:34:09  -6.69  -4.34  -564.738536    2      1      
iter:  27  10:37:11  -6.89  -4.41  -564.739141    2      1      
iter:  28  10:40:14  -7.16  -4.42  -564.738877    2      1      
iter:  29  10:43:16  -7.10  -4.40  -564.738997    2      1      
iter:  30  10:46:17  -6.88  -4.42  -564.738796    2      1      
iter:  31  10:49:19  -7.07  -4.41  -564.738741    2      1      
iter:  32  10:52:21  -7.29  -4.53  -564.739036    2      1      
iter:  33  10:55:23  -7.36  -4.29  -564.738700    2      1      
iter:  34  10:58:24  -7.41  -4.55  -564.738763    2      1      

Converged after 34 iterations.

Dipole moment: (-45.162353, -27.088966, 0.142944) |e|*Ang

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

Kinetic:       +341.572279
Potential:     -466.122244
External:        +0.000000
XC:            -466.573905
Entropy (-ST):   -2.956302
Local:          +27.863259
--------------------------
Free energy:   -566.216914
Extrapolated:  -564.738763

Fermi level: -5.88436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.93537    0.13885
  0   328     -5.88537    0.11167
  0   329     -5.88131    0.10941
  0   330     -5.87387    0.10528

  1   327     -5.93757    0.27998
  1   328     -5.92300    0.26462
  1   329     -5.91940    0.26075
  1   330     -5.90193    0.24169



Forces in eV/Ang:
  0 O    -0.00000    0.00613    1.72570
  1 Mn    0.00000   -0.04499   -2.46328
  2 Mn    0.00000   -0.00028    2.77165
  3 O    -0.91949   -0.00162   -1.01843
  4 O     0.91949   -0.00162   -1.01843
  5 O     0.00000   -0.00428    0.34858
  6 O     0.00000   -0.03457   -0.70649
  7 Mn   -0.00000    0.16682    0.24914
  8 Mn   -0.00000    0.01642   -0.64706
  9 O     0.02713   -0.05146   -0.01674
 10 O    -0.02713   -0.05146   -0.01674
 11 O    -0.00000    0.18559    0.33487
 12 O    -0.00000    0.02564   -0.03322
 13 Mn    0.00000   -0.02757   -0.00184
 14 Mn   -0.00000    0.01412    0.02080
 15 O    -0.00586    0.00183   -0.00108
 16 O     0.00586    0.00183   -0.00108
 17 O    -0.00000    0.03028    0.05116
 18 O    -0.00000    0.01889    0.00810
 19 Mn   -0.00000    0.02474    0.02841
 20 Mn    0.00000   -0.00081   -0.14171
 21 O    -0.00121    0.07072    0.06148
 22 O     0.00121    0.07072    0.06148
 23 O     0.00000    0.00754   -0.02868
 24 O     0.00000   -0.01334    1.68867
 25 Mn   -0.00000    0.02722   -2.49366
 26 Mn    0.00000   -0.00116    2.76597
 27 O    -0.92396   -0.00083   -1.01886
 28 O     0.92396   -0.00083   -1.01886
 29 O    -0.00000    0.00848    0.39921
 30 O    -0.00000    0.04802   -0.69538
 31 Mn    0.00000   -0.01168    0.29967
 32 Mn    0.00000   -0.09074   -0.30997
 33 O     0.02769    0.01655   -0.04602
 34 O    -0.02769    0.01655   -0.04602
 35 O     0.00000   -0.27511    0.32206
 36 O     0.00000    0.00104    0.04973
 37 Mn   -0.00000    0.02698   -0.04109
 38 Mn   -0.00000    0.01177    0.01666
 39 O    -0.02753   -0.00634    0.01241
 40 O     0.02753   -0.00634    0.01241
 41 O     0.00000   -0.00247   -0.00661
 42 O     0.00000   -0.01666    0.00885
 43 Mn    0.00000   -0.02772    0.00505
 44 Mn   -0.00000    0.03619    0.06450
 45 O    -0.00779   -0.08116   -0.03509
 46 O     0.00779   -0.08116   -0.03509
 47 O    -0.00000    0.06426    0.04430
 48 O    -0.00000    0.01070    1.66578
 49 Mn   -0.00000    0.01156   -2.39273
 50 Mn   -0.00000    0.00138    2.74348
 51 O    -0.91887    0.00238   -1.01678
 52 O     0.91887    0.00238   -1.01678
 53 O    -0.00000    0.00726    0.46539
 54 O     0.00000   -0.01216   -0.63535
 55 Mn    0.00000   -0.15601    0.23801
 56 Mn   -0.00000    0.03964   -0.09074
 57 O    -0.02375    0.03545    0.04310
 58 O     0.02375    0.03545    0.04310
 59 O    -0.00000    0.07824    0.35335
 60 O     0.00000   -0.02721    0.04410
 61 Mn    0.00000   -0.00859   -0.05556
 62 Mn    0.00000   -0.00739    0.00141
 63 O     0.00577   -0.00524    0.00924
 64 O    -0.00577   -0.00524    0.00924
 65 O    -0.00000    0.00762   -0.03699
 66 O    -0.00000    0.00891   -0.01996
 67 Mn    0.00000    0.00029    0.01161
 68 Mn    0.00000   -0.00997    0.05937
 69 O     0.00919   -0.00671    0.00685
 70 O    -0.00919   -0.00671    0.00685
 71 O     0.00000   -0.01990   -0.04768
 72 N     0.00000   -0.06489    0.02578
 73 N    -0.00000    0.00130    0.15911

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O                    
                N                
          O     N  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    1.737803   23.469922    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.455013   24.308951    ( 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  12:02:06  -3.68   +inf  -565.385292    3      1      
iter:   2  12:05:11  -1.73  -2.28  -629.739359    36     1      
iter:   3  12:08:14  -2.12  -1.38  -568.819548    4      1      
iter:   4  12:11:16  -2.41  -1.97  -565.161417    4      1      
iter:   5  12:14:18  -2.76  -2.34  -564.848765    3      1      
iter:   6  12:17:19  -3.18  -2.70  -564.748960    3      1      
iter:   7  12:20:21  -3.58  -3.32  -564.744484    3      1      
iter:   8  12:23:23  -3.88  -3.34  -564.744172    2      1      
iter:   9  12:26:25  -4.18  -3.33  -564.744715    3      1      
iter:  10  12:29:27  -4.22  -3.32  -564.744761    3      1      
iter:  11  12:32:30  -4.58  -3.45  -564.740780    3      1      
iter:  12  12:35:33  -4.68  -3.59  -564.740182    3      1      
iter:  13  12:38:36  -5.02  -3.52  -564.739897    2      1      
iter:  14  12:41:39  -5.09  -3.79  -564.742971    2      1      
iter:  15  12:44:42  -5.33  -3.50  -564.739211    2      1      
iter:  16  12:47:44  -5.45  -3.94  -564.740260    2      1      
iter:  17  12:50:47  -5.75  -3.90  -564.739474    2      1      
iter:  18  12:53:49  -6.05  -4.16  -564.739618    2      1      
iter:  19  12:56:50  -6.23  -4.03  -564.739449    2      1      
iter:  20  12:59:52  -6.42  -4.34  -564.739097    2      1      
iter:  21  13:02:54  -6.57  -3.90  -564.739644    2      1      
iter:  22  13:05:56  -6.53  -4.15  -564.739434    2      1      
iter:  23  13:08:59  -6.69  -4.24  -564.739278    2      1      
iter:  24  13:12:01  -6.50  -4.29  -564.739392    2      1      
iter:  25  13:15:05  -6.71  -4.13  -564.739158    2      1      
iter:  26  13:18:07  -6.68  -4.17  -564.740170    2      1      
iter:  27  13:21:09  -6.85  -3.99  -564.739206    2      1      
iter:  28  13:24:11  -7.15  -4.37  -564.739221    2      1      
iter:  29  13:27:10  -7.40  -4.34  -564.739200    2      1      

Converged after 29 iterations.

Dipole moment: (-45.162742, -27.091242, 0.146755) |e|*Ang

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

Kinetic:       +341.844737
Potential:     -466.375933
External:        +0.000000
XC:            -466.591014
Entropy (-ST):   -2.956029
Local:          +27.861024
--------------------------
Free energy:   -566.217214
Extrapolated:  -564.739200

Fermi level: -5.88025

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.93132    0.13889
  0   328     -5.88107    0.11157
  0   329     -5.87700    0.10931
  0   330     -5.86955    0.10518

  1   327     -5.93332    0.27985
  1   328     -5.91858    0.26430
  1   329     -5.91536    0.26084
  1   330     -5.89807    0.24197



Forces in eV/Ang:
  0 O    -0.00000    0.00590    1.72512
  1 Mn    0.00000   -0.04507   -2.45880
  2 Mn    0.00000   -0.00061    2.77162
  3 O    -0.91897   -0.00174   -1.01764
  4 O     0.91897   -0.00174   -1.01764
  5 O     0.00000   -0.00439    0.35234
  6 O     0.00000   -0.03427   -0.70449
  7 Mn   -0.00000    0.16768    0.24931
  8 Mn   -0.00000    0.01693   -0.64706
  9 O     0.02599   -0.05119   -0.01685
 10 O    -0.02599   -0.05119   -0.01685
 11 O    -0.00000    0.18604    0.33338
 12 O    -0.00000    0.02606   -0.03350
 13 Mn    0.00000   -0.02648   -0.00297
 14 Mn   -0.00000    0.01489    0.02046
 15 O    -0.00537    0.00361   -0.00310
 16 O     0.00537    0.00361   -0.00310
 17 O    -0.00000    0.03065    0.04677
 18 O    -0.00000    0.02191    0.00772
 19 Mn   -0.00000    0.02467    0.02940
 20 Mn    0.00000   -0.00184   -0.14288
 21 O    -0.00525    0.07081    0.06878
 22 O     0.00525    0.07081    0.06878
 23 O    -0.00000    0.00914   -0.01190
 24 O     0.00000   -0.01306    1.68899
 25 Mn   -0.00000    0.02703   -2.48846
 26 Mn    0.00000   -0.00122    2.76550
 27 O    -0.92349   -0.00093   -1.01799
 28 O     0.92349   -0.00093   -1.01799
 29 O    -0.00000    0.00857    0.40260
 30 O    -0.00000    0.04771   -0.69374
 31 Mn    0.00000   -0.01189    0.30028
 32 Mn    0.00000   -0.09140   -0.30966
 33 O     0.02660    0.01651   -0.04622
 34 O    -0.02660    0.01651   -0.04622
 35 O     0.00000   -0.27559    0.32052
 36 O     0.00000    0.00096    0.04874
 37 Mn   -0.00000    0.02691   -0.04203
 38 Mn   -0.00000    0.01023    0.01640
 39 O    -0.02876   -0.00631    0.01098
 40 O     0.02876   -0.00631    0.01098
 41 O     0.00000   -0.00284   -0.00925
 42 O     0.00000   -0.01990    0.00812
 43 Mn    0.00000   -0.02771    0.00764
 44 Mn   -0.00000    0.03747    0.06528
 45 O    -0.01071   -0.08049   -0.02428
 46 O     0.01071   -0.08049   -0.02428
 47 O    -0.00000    0.06142    0.06010
 48 O    -0.00000    0.01068    1.66593
 49 Mn   -0.00000    0.01186   -2.38763
 50 Mn   -0.00000    0.00178    2.74314
 51 O    -0.91853    0.00263   -1.01598
 52 O     0.91853    0.00263   -1.01598
 53 O    -0.00000    0.00724    0.46902
 54 O     0.00000   -0.01213   -0.63390
 55 Mn    0.00000   -0.15668    0.23812
 56 Mn   -0.00000    0.03979   -0.09029
 57 O    -0.02499    0.03522    0.04293
 58 O     0.02499    0.03522    0.04293
 59 O    -0.00000    0.07821    0.35104
 60 O     0.00000   -0.02752    0.04240
 61 Mn    0.00000   -0.00992   -0.05741
 62 Mn    0.00000   -0.00703    0.00104
 63 O     0.00677   -0.00667    0.00706
 64 O    -0.00677   -0.00667    0.00706
 65 O    -0.00000    0.00787   -0.03950
 66 O    -0.00000    0.00893   -0.01930
 67 Mn    0.00000    0.00051    0.01201
 68 Mn    0.00000   -0.01026    0.06011
 69 O     0.00570   -0.00757    0.01141
 70 O    -0.00570   -0.00757    0.01141
 71 O     0.00000   -0.01871   -0.04538
 72 N     0.00000   -0.09478    0.02684
 73 N     0.00000   -0.02425    0.16628

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O                    
                N                
          O     N  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    1.737824   23.472410    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.454905   24.310984    ( 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  14:28:26  -3.50   +inf  -566.183819    3      1      
iter:   2  14:31:31  -1.02  -2.10  -704.488654    3      1      
iter:   3  14:34:34  -1.94  -1.21  -584.001021    4      1      
iter:   4  14:37:36  -2.08  -1.61  -566.198357    4      1      
iter:   5  14:40:38  -2.43  -2.13  -565.215939    3      1      
iter:   6  14:43:40  -2.68  -2.35  -564.764114    3      1      
iter:   7  14:46:43  -2.80  -2.96  -565.148726    3      1      
iter:   8  14:49:44  -3.33  -2.43  -564.764430    2      1      
iter:   9  14:52:47  -3.70  -3.03  -564.748889    3      1      
iter:  10  14:55:50  -3.99  -3.30  -564.766787    3      1      
iter:  11  14:58:53  -4.19  -2.98  -564.741304    2      1      
iter:  12  15:01:56  -4.39  -3.52  -564.741308    2      1      
iter:  13  15:04:59  -4.57  -3.66  -564.751943    3      1      
iter:  14  15:08:01  -4.59  -3.19  -564.742467    3      1      
iter:  15  15:11:04  -5.04  -3.65  -564.740295    2      1      
iter:  16  15:14:06  -5.26  -3.62  -564.740053    2      1      
iter:  17  15:17:07  -5.48  -3.94  -564.739949    2      1      
iter:  18  15:20:09  -5.77  -4.05  -564.739703    2      1      
iter:  19  15:23:11  -5.89  -3.82  -564.739961    2      1      
iter:  20  15:26:12  -5.97  -3.77  -564.739581    2      1      
iter:  21  15:29:13  -5.47  -3.95  -564.746552    2      1      
iter:  22  15:32:15  -5.64  -3.38  -564.739534    2      1      
iter:  23  15:35:17  -6.14  -4.02  -564.739456    2      1      
iter:  24  15:38:19  -6.33  -4.05  -564.739777    2      1      
iter:  25  15:41:21  -6.60  -4.18  -564.739700    2      1      
iter:  26  15:44:22  -6.71  -4.17  -564.739648    2      1      
iter:  27  15:47:26  -5.98  -3.99  -564.742806    2      1      
iter:  28  15:50:27  -6.07  -3.57  -564.739377    2      1      
iter:  29  15:53:19  -6.73  -4.16  -564.739570    2      1      
iter:  30  15:56:09  -6.93  -4.25  -564.739466    2      1      
iter:  31  15:58:59  -7.14  -4.17  -564.739391    2      1      
iter:  32  16:01:49  -6.95  -4.18  -564.739675    2      1      
iter:  33  16:04:39  -6.74  -4.16  -564.739393    2      1      
iter:  34  16:07:30  -6.19  -4.30  -564.741673    2      1      
iter:  35  16:10:20  -6.32  -3.72  -564.739326    2      1      
iter:  36  16:13:11  -6.74  -4.20  -564.739452    2      1      
iter:  37  16:16:01  -7.15  -4.38  -564.739474    2      1      
iter:  38  16:18:51  -7.39  -4.44  -564.739347    2      1      
iter:  39  16:21:40  -7.71  -4.27  -564.739343    2      1      

Converged after 39 iterations.

Dipole moment: (-45.162388, -27.090509, 0.145603) |e|*Ang

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

Kinetic:       +341.687780
Potential:     -466.226433
External:        +0.000000
XC:            -466.583562
Entropy (-ST):   -2.956435
Local:          +27.861090
--------------------------
Free energy:   -566.217560
Extrapolated:  -564.739343

Fermi level: -5.88144

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.93241    0.13883
  0   328     -5.88214    0.11150
  0   329     -5.87846    0.10946
  0   330     -5.87100    0.10532

  1   327     -5.93496    0.28030
  1   328     -5.91984    0.26437
  1   329     -5.91631    0.26058
  1   330     -5.89920    0.24190



Forces in eV/Ang:
  0 O    -0.00000    0.00614    1.72915
  1 Mn    0.00000   -0.04434   -2.45923
  2 Mn    0.00000   -0.00050    2.77115
  3 O    -0.91900   -0.00120   -1.01719
  4 O     0.91900   -0.00120   -1.01719
  5 O     0.00000   -0.00428    0.34849
  6 O     0.00000   -0.03443   -0.70484
  7 Mn   -0.00000    0.16758    0.24957
  8 Mn   -0.00000    0.01684   -0.64670
  9 O     0.02695   -0.05141   -0.01663
 10 O    -0.02695   -0.05141   -0.01663
 11 O    -0.00000    0.18569    0.33420
 12 O    -0.00000    0.02562   -0.03377
 13 Mn    0.00000   -0.02578   -0.00242
 14 Mn   -0.00000    0.01525    0.02016
 15 O    -0.00547    0.00174   -0.00260
 16 O     0.00547    0.00174   -0.00260
 17 O    -0.00000    0.03051    0.04746
 18 O    -0.00000    0.01922    0.00704
 19 Mn   -0.00000    0.02432    0.02666
 20 Mn    0.00000   -0.00054   -0.14135
 21 O    -0.00240    0.07138    0.06358
 22 O     0.00240    0.07138    0.06358
 23 O    -0.00000    0.00848   -0.02139
 24 O     0.00000   -0.01397    1.69303
 25 Mn   -0.00000    0.02644   -2.48932
 26 Mn    0.00000   -0.00189    2.76479
 27 O    -0.92348   -0.00133   -1.01756
 28 O     0.92348   -0.00133   -1.01756
 29 O    -0.00000    0.00822    0.39903
 30 O    -0.00000    0.04780   -0.69356
 31 Mn    0.00000   -0.01190    0.30057
 32 Mn    0.00000   -0.09120   -0.30962
 33 O     0.02757    0.01657   -0.04592
 34 O    -0.02757    0.01657   -0.04592
 35 O     0.00000   -0.27524    0.32125
 36 O     0.00000    0.00155    0.04927
 37 Mn   -0.00000    0.02662   -0.04156
 38 Mn   -0.00000    0.00961    0.01600
 39 O    -0.02836   -0.00624    0.01118
 40 O     0.02836   -0.00624    0.01118
 41 O     0.00000   -0.00279   -0.00939
 42 O     0.00000   -0.01714    0.00776
 43 Mn    0.00000   -0.02768    0.00510
 44 Mn   -0.00000    0.03721    0.06729
 45 O    -0.00956   -0.08210   -0.03111
 46 O     0.00956   -0.08210   -0.03111
 47 O    -0.00000    0.06270    0.05022
 48 O    -0.00000    0.01139    1.66988
 49 Mn   -0.00000    0.01172   -2.38661
 50 Mn   -0.00000    0.00232    2.74260
 51 O    -0.91857    0.00250   -1.01553
 52 O     0.91857    0.00250   -1.01553
 53 O    -0.00000    0.00746    0.46553
 54 O     0.00000   -0.01213   -0.63344
 55 Mn    0.00000   -0.15656    0.23838
 56 Mn   -0.00000    0.03962   -0.09041
 57 O    -0.02400    0.03536    0.04322
 58 O     0.02400    0.03536    0.04322
 59 O    -0.00000    0.07819    0.35252
 60 O     0.00000   -0.02770    0.04406
 61 Mn    0.00000   -0.00993   -0.05724
 62 Mn    0.00000   -0.00589    0.00071
 63 O     0.00582   -0.00548    0.00769
 64 O    -0.00582   -0.00548    0.00769
 65 O    -0.00000    0.00799   -0.03917
 66 O    -0.00000    0.00895   -0.02063
 67 Mn    0.00000    0.00058    0.00891
 68 Mn    0.00000   -0.01111    0.06041
 69 O     0.00869   -0.00688    0.00735
 70 O    -0.00869   -0.00688    0.00735
 71 O     0.00000   -0.01913   -0.04506
 72 N     0.00000   -0.10477   -0.02056
 73 N    -0.00000    0.02129    0.18697

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   N                
                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    1.738135   23.488464    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.454868   24.325521    ( 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  16:28:03  -2.92   +inf  -565.671493    3      1      
iter:   2  16:31:05  -1.29  -2.22  -653.994595    5      1      
iter:   3  16:34:07  -1.98  -1.36  -569.702545    3      1      
iter:   4  16:37:09  -2.49  -1.89  -566.465625    35     1      
iter:   5  16:40:12  -2.76  -2.04  -564.868951    3      1      
iter:   6  16:43:13  -3.02  -2.63  -564.749167    3      1      
iter:   7  16:46:14  -3.29  -3.32  -564.783421    2      1      
iter:   8  16:49:16  -3.75  -2.89  -564.749541    2      1      
iter:   9  16:52:18  -3.97  -3.49  -564.750294    3      1      
iter:  10  16:55:19  -4.21  -3.27  -564.814994    3      1      
iter:  11  16:58:20  -4.22  -2.70  -564.744569    3      1      
iter:  12  17:01:23  -4.36  -3.62  -564.748952    3      1      
iter:  13  17:04:25  -4.48  -3.20  -564.751087    3      1      
iter:  14  17:07:28  -4.74  -3.26  -564.742382    3      1      
iter:  15  17:10:29  -5.09  -3.71  -564.743993    2      1      
iter:  16  17:13:31  -4.95  -3.56  -564.746703    3      1      
iter:  17  17:16:33  -5.38  -3.48  -564.742177    3      1      
iter:  18  17:19:35  -5.27  -3.70  -564.744613    2      1      
iter:  19  17:22:37  -5.46  -3.68  -564.742295    3      1      
iter:  20  17:25:38  -5.64  -3.82  -564.743203    2      1      
iter:  21  17:28:41  -5.56  -3.77  -564.743000    2      1      
iter:  22  17:31:42  -5.88  -3.81  -564.742501    2      1      
iter:  23  17:34:42  -5.97  -3.63  -564.743185    2      1      
iter:  24  17:37:43  -6.26  -4.01  -564.742169    2      1      
iter:  25  17:40:45  -6.26  -4.06  -564.743073    2      1      
iter:  26  17:43:47  -6.27  -3.98  -564.742714    2      1      
iter:  27  17:46:48  -6.16  -4.09  -564.742728    2      1      
iter:  28  17:49:51  -6.12  -3.90  -564.744236    2      1      
iter:  29  17:52:52  -6.05  -3.68  -564.741954    2      1      
iter:  30  17:55:53  -6.31  -3.98  -564.742858    2      1      
iter:  31  17:58:57  -6.41  -4.14  -564.742333    2      1      
iter:  32  18:02:00  -6.62  -3.98  -564.742318    2      1      
iter:  33  18:05:01  -6.88  -4.36  -564.742562    2      1      
iter:  34  18:08:04  -6.64  -4.24  -564.742165    2      1      
iter:  35  18:11:07  -6.47  -3.84  -564.742693    2      1      
iter:  36  18:14:08  -6.58  -4.22  -564.742004    2      1      
iter:  37  18:17:09  -6.48  -4.17  -564.742688    2      1      
iter:  38  18:20:10  -6.52  -3.98  -564.742479    2      1      
iter:  39  18:23:11  -6.97  -4.30  -564.742208    2      1      
iter:  40  18:26:13  -6.88  -4.24  -564.742879    2      1      
iter:  41  18:29:13  -6.98  -4.07  -564.742268    2      1      
iter:  42  18:32:15  -7.10  -4.51  -564.742604    2      1      
iter:  43  18:35:17  -6.88  -4.45  -564.742465    2      1      
iter:  44  18:38:19  -6.69  -4.13  -564.742200    2      1      
iter:  45  18:41:21  -6.96  -4.18  -564.742540    2      1      
iter:  46  18:44:24  -7.10  -4.38  -564.742150    2      1      
iter:  47  18:47:25  -7.38  -4.21  -564.742371    2      1      
iter:  48  18:50:29  -7.56  -4.68  -564.742206    2      1      

Converged after 48 iterations.

Dipole moment: (-45.162391, -27.088749, 0.143420) |e|*Ang

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

Kinetic:       +341.815745
Potential:     -466.328902
External:        +0.000000
XC:            -466.613720
Entropy (-ST):   -2.956438
Local:          +27.862891
--------------------------
Free energy:   -566.220425
Extrapolated:  -564.742206

Fermi level: -5.88372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.93463    0.13880
  0   328     -5.88461    0.11161
  0   329     -5.88079    0.10948
  0   330     -5.87337    0.10537

  1   327     -5.93731    0.28039
  1   328     -5.92223    0.26449
  1   329     -5.91855    0.26053
  1   330     -5.90142    0.24184



Forces in eV/Ang:
  0 O    -0.00000    0.00569    1.72638
  1 Mn    0.00000   -0.04436   -2.46109
  2 Mn    0.00000   -0.00083    2.77191
  3 O    -0.91904   -0.00114   -1.01749
  4 O     0.91904   -0.00114   -1.01749
  5 O     0.00000   -0.00473    0.35003
  6 O     0.00000   -0.03458   -0.70494
  7 Mn   -0.00000    0.16706    0.24964
  8 Mn   -0.00000    0.01581   -0.64706
  9 O     0.02711   -0.05163   -0.01646
 10 O    -0.02711   -0.05163   -0.01646
 11 O    -0.00000    0.18541    0.33435
 12 O    -0.00000    0.02540   -0.03354
 13 Mn    0.00000   -0.02680   -0.00262
 14 Mn   -0.00000    0.01416    0.02011
 15 O    -0.00568    0.00130   -0.00249
 16 O     0.00568    0.00130   -0.00249
 17 O    -0.00000    0.03039    0.04876
 18 O    -0.00000    0.01847    0.00691
 19 Mn   -0.00000    0.02465    0.02755
 20 Mn    0.00000    0.00128   -0.15022
 21 O    -0.00266    0.07447    0.06515
 22 O     0.00266    0.07447    0.06515
 23 O    -0.00000    0.00863   -0.02474
 24 O     0.00000   -0.01387    1.69023
 25 Mn   -0.00000    0.02604   -2.49051
 26 Mn    0.00000   -0.00202    2.76537
 27 O    -0.92361   -0.00168   -1.01799
 28 O     0.92361   -0.00168   -1.01799
 29 O    -0.00000    0.00829    0.40047
 30 O    -0.00000    0.04780   -0.69339
 31 Mn    0.00000   -0.01220    0.30028
 32 Mn    0.00000   -0.09069   -0.30967
 33 O     0.02762    0.01627   -0.04573
 34 O    -0.02762    0.01627   -0.04573
 35 O     0.00000   -0.27506    0.32141
 36 O     0.00000    0.00130    0.04930
 37 Mn   -0.00000    0.02726   -0.04181
 38 Mn   -0.00000    0.01091    0.01580
 39 O    -0.02802   -0.00639    0.01113
 40 O     0.02802   -0.00639    0.01113
 41 O     0.00000   -0.00230   -0.00890
 42 O     0.00000   -0.01642    0.00786
 43 Mn    0.00000   -0.02804    0.00616
 44 Mn   -0.00000    0.03697    0.07130
 45 O    -0.01178   -0.08663   -0.02619
 46 O     0.01178   -0.08663   -0.02619
 47 O    -0.00000    0.06285    0.04788
 48 O    -0.00000    0.01177    1.66711
 49 Mn   -0.00000    0.01213   -2.38800
 50 Mn   -0.00000    0.00279    2.74320
 51 O    -0.91869    0.00275   -1.01588
 52 O     0.91869    0.00275   -1.01588
 53 O    -0.00000    0.00787    0.46703
 54 O     0.00000   -0.01196   -0.63344
 55 Mn    0.00000   -0.15572    0.23840
 56 Mn   -0.00000    0.04016   -0.09044
 57 O    -0.02382    0.03587    0.04335
 58 O     0.02382    0.03587    0.04335
 59 O    -0.00000    0.07828    0.35274
 60 O     0.00000   -0.02722    0.04373
 61 Mn    0.00000   -0.00936   -0.05685
 62 Mn    0.00000   -0.00608    0.00047
 63 O     0.00552   -0.00497    0.00794
 64 O    -0.00552   -0.00497    0.00794
 65 O    -0.00000    0.00774   -0.03888
 66 O    -0.00000    0.00927   -0.02072
 67 Mn    0.00000    0.00048    0.00950
 68 Mn    0.00000   -0.01235    0.06227
 69 O     0.00966   -0.00657    0.00643
 70 O    -0.00966   -0.00657    0.00643
 71 O     0.00000   -0.01943   -0.04566
 72 N     0.00000   -0.24563   -0.13787
 73 N    -0.00000    0.12925    0.33732

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   N                
                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    1.737737   23.522704    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.455979   24.358274    ( 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  19:25:43  -2.33   +inf  -565.198202    3      1      
iter:   2  19:28:46  -1.69  -2.38  -612.511509    36     1      
iter:   3  19:31:49  -2.24  -1.43  -566.971797    4      1      
iter:   4  19:34:51  -2.67  -2.04  -565.491416    4      1      
iter:   5  19:37:52  -3.06  -2.23  -564.783916    3      1      
iter:   6  19:40:54  -3.39  -2.94  -564.754181    3      1      
iter:   7  19:43:56  -3.63  -3.36  -564.766347    2      1      
iter:   8  19:46:57  -4.00  -3.08  -564.757536    2      1      
iter:   9  19:49:58  -4.13  -3.29  -564.761325    3      1      
iter:  10  19:53:00  -4.14  -3.13  -564.806469    3      1      
iter:  11  19:56:03  -3.77  -2.76  -564.752859    3      1      
iter:  12  19:59:05  -4.12  -3.40  -564.767562    3      1      
iter:  13  20:02:09  -3.67  -3.05  -564.830458    3      1      
iter:  14  20:05:11  -4.22  -2.73  -564.748253    3      1      
iter:  15  20:08:13  -4.65  -3.67  -564.753270    3      1      
iter:  16  20:11:16  -5.01  -3.36  -564.749101    3      1      
iter:  17  20:14:20  -5.30  -3.82  -564.748566    2      1      
iter:  18  20:17:22  -5.50  -3.80  -564.750088    2      1      
iter:  19  20:20:24  -5.60  -3.73  -564.748715    2      1      
iter:  20  20:23:26  -4.99  -3.67  -564.757832    3      1      
iter:  21  20:26:28  -4.80  -3.33  -564.750619    3      1      
iter:  22  20:29:28  -5.01  -3.67  -564.756010    3      1      
iter:  23  20:32:29  -5.13  -3.23  -564.751894    3      1      
iter:  24  20:35:31  -5.47  -3.51  -564.748662    2      1      
iter:  25  20:38:33  -5.90  -3.67  -564.749103    2      1      
iter:  26  20:41:34  -6.19  -4.33  -564.748738    2      1      
iter:  27  20:44:37  -6.30  -4.17  -564.748939    2      1      
iter:  28  20:47:41  -5.77  -4.15  -564.751743    2      1      
iter:  29  20:50:45  -5.67  -3.54  -564.749976    3      1      
iter:  30  20:53:49  -5.76  -3.60  -564.750862    2      1      
iter:  31  20:56:52  -5.87  -3.76  -564.748393    2      1      
iter:  32  20:59:54  -6.37  -3.92  -564.748745    2      1      
iter:  33  21:02:57  -6.75  -4.17  -564.748687    2      1      
iter:  34  21:06:00  -6.75  -4.28  -564.748625    2      1      
iter:  35  21:09:02  -6.39  -4.00  -564.749681    2      1      
iter:  36  21:12:03  -6.28  -3.81  -564.748432    2      1      
iter:  37  21:15:05  -5.89  -3.96  -564.751145    2      1      
iter:  38  21:18:06  -6.03  -3.72  -564.749243    2      1      
iter:  39  21:21:09  -6.30  -4.05  -564.748850    2      1      
iter:  40  21:24:11  -6.85  -4.29  -564.749029    2      1      
iter:  41  21:27:13  -7.05  -4.33  -564.748765    2      1      
iter:  42  21:30:16  -7.12  -4.14  -564.749062    2      1      
iter:  43  21:33:19  -6.53  -4.38  -564.748401    2      1      
iter:  44  21:36:21  -6.54  -4.00  -564.748884    2      1      
iter:  45  21:39:24  -6.38  -4.27  -564.749305    2      1      
iter:  46  21:42:25  -6.58  -4.15  -564.748768    2      1      
iter:  47  21:45:27  -6.84  -4.16  -564.749319    2      1      
iter:  48  21:48:29  -7.20  -4.07  -564.748799    2      1      
iter:  49  21:51:31  -7.42  -4.76  -564.748995    2      1      

Converged after 49 iterations.

Dipole moment: (-45.162505, -27.087333, 0.141805) |e|*Ang

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

Kinetic:       +341.693784
Potential:     -466.235480
External:        +0.000000
XC:            -466.590352
Entropy (-ST):   -2.955900
Local:          +27.861003
--------------------------
Free energy:   -566.226945
Extrapolated:  -564.748995

Fermi level: -5.88615

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.93684    0.13869
  0   328     -5.88759    0.11191
  0   329     -5.88320    0.10948
  0   330     -5.87608    0.10552

  1   327     -5.93969    0.28034
  1   328     -5.92501    0.26487
  1   329     -5.92068    0.26021
  1   330     -5.90352    0.24148



Forces in eV/Ang:
  0 O    -0.00000    0.00676    1.72360
  1 Mn    0.00000   -0.04558   -2.46542
  2 Mn   -0.00000    0.00026    2.77206
  3 O    -0.91815   -0.00215   -1.01877
  4 O     0.91815   -0.00215   -1.01877
  5 O     0.00000   -0.00384    0.34990
  6 O     0.00000   -0.03443   -0.70361
  7 Mn   -0.00000    0.16688    0.24913
  8 Mn   -0.00000    0.01722   -0.64783
  9 O     0.02673   -0.05138   -0.01712
 10 O    -0.02673   -0.05138   -0.01712
 11 O    -0.00000    0.18601    0.33406
 12 O    -0.00000    0.02598   -0.03393
 13 Mn    0.00000   -0.03047   -0.00329
 14 Mn   -0.00000    0.01537    0.01857
 15 O    -0.00569    0.00340   -0.00126
 16 O     0.00569    0.00340   -0.00126
 17 O    -0.00000    0.03108    0.05175
 18 O    -0.00000    0.01908    0.00912
 19 Mn   -0.00000    0.02581    0.03197
 20 Mn    0.00000    0.00405   -0.16866
 21 O    -0.00536    0.08054    0.07196
 22 O     0.00536    0.08054    0.07196
 23 O    -0.00000    0.00834   -0.02520
 24 O     0.00000   -0.01244    1.68650
 25 Mn   -0.00000    0.02843   -2.49686
 26 Mn    0.00000   -0.00063    2.76655
 27 O    -0.92259    0.00007   -1.01920
 28 O     0.92259    0.00007   -1.01920
 29 O    -0.00000    0.00896    0.40034
 30 O    -0.00000    0.04811   -0.69373
 31 Mn    0.00000   -0.01123    0.29996
 32 Mn    0.00000   -0.09100   -0.31075
 33 O     0.02738    0.01689   -0.04644
 34 O    -0.02738    0.01689   -0.04644
 35 O     0.00000   -0.27548    0.32115
 36 O     0.00000    0.00018    0.04771
 37 Mn   -0.00000    0.02858   -0.04278
 38 Mn   -0.00000    0.01215    0.01422
 39 O    -0.02658   -0.00632    0.01211
 40 O     0.02658   -0.00632    0.01211
 41 O     0.00000   -0.00316   -0.00594
 42 O     0.00000   -0.01729    0.01006
 43 Mn    0.00000   -0.02825    0.01173
 44 Mn   -0.00000    0.03766    0.07572
 45 O    -0.01712   -0.09481   -0.01518
 46 O     0.01712   -0.09481   -0.01518
 47 O    -0.00000    0.06317    0.04758
 48 O    -0.00000    0.00912    1.66365
 49 Mn   -0.00000    0.01099   -2.39785
 50 Mn   -0.00000    0.00032    2.74398
 51 O    -0.91750    0.00204   -1.01714
 52 O     0.91750    0.00204   -1.01714
 53 O    -0.00000    0.00635    0.46640
 54 O     0.00000   -0.01235   -0.63325
 55 Mn    0.00000   -0.15659    0.23816
 56 Mn   -0.00000    0.03929   -0.09149
 57 O    -0.02415    0.03501    0.04257
 58 O     0.02415    0.03501    0.04257
 59 O    -0.00000    0.07815    0.35262
 60 O     0.00000   -0.02676    0.04192
 61 Mn    0.00000   -0.00793   -0.05391
 62 Mn    0.00000   -0.01023   -0.00049
 63 O     0.00583   -0.00620    0.00895
 64 O    -0.00583   -0.00620    0.00895
 65 O    -0.00000    0.00790   -0.03676
 66 O    -0.00000    0.00957   -0.01906
 67 Mn    0.00000   -0.00031    0.01363
 68 Mn    0.00000   -0.01564    0.06526
 69 O     0.00941   -0.00678    0.00733
 70 O    -0.00941   -0.00678    0.00733
 71 O     0.00000   -0.01950   -0.04528
 72 N     0.00000   -0.20982   -0.20732
 73 N    -0.00000    0.23469    0.34181

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   N                
                N                
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O    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    1.737129   23.557752    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.457756   24.392291    ( 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  22:30:36  -2.31   +inf  -565.022101    3      1      
iter:   2  22:33:37  -2.02  -2.48  -590.838801    30     1      
iter:   3  22:36:40  -2.32  -1.56  -567.632902    3      1      
iter:   4  22:39:42  -2.68  -1.98  -565.085427    3      1      
iter:   5  22:42:44  -3.07  -2.45  -564.783127    3      1      
iter:   6  22:45:45  -3.45  -3.04  -564.760798    3      1      
iter:   7  22:48:47  -3.73  -3.46  -564.761453    3      1      
iter:   8  22:51:48  -4.03  -3.33  -564.763059    2      1      
iter:   9  22:54:49  -4.13  -3.28  -564.771794    3      1      
iter:  10  22:57:51  -3.58  -3.10  -564.800079    3      1      
iter:  11  23:00:54  -3.63  -2.86  -564.755877    3      1      
iter:  12  23:03:56  -4.08  -3.41  -564.756146    2      1      
iter:  13  23:06:58  -4.55  -3.70  -564.761260    3      1      
iter:  14  23:10:00  -4.78  -3.36  -564.755721    3      1      
iter:  15  23:13:03  -4.91  -3.71  -564.755443    2      1      
iter:  16  23:16:06  -5.21  -4.06  -564.755466    2      1      
iter:  17  23:19:07  -5.55  -4.06  -564.755978    2      1      
iter:  18  23:22:09  -5.29  -3.89  -564.760742    3      1      
iter:  19  23:25:11  -4.79  -3.23  -564.755607    3      1      
iter:  20  23:28:13  -4.99  -3.68  -564.763382    3      1      
iter:  21  23:31:13  -5.11  -3.32  -564.756613    3      1      
iter:  22  23:34:15  -5.19  -3.63  -564.755651    2      1      
iter:  23  23:37:18  -5.57  -3.70  -564.754964    2      1      
iter:  24  23:40:19  -5.97  -3.89  -564.755749    2      1      
iter:  25  23:43:23  -6.32  -3.96  -564.755176    2      1      
iter:  26  23:46:25  -6.53  -4.50  -564.755286    2      1      
iter:  27  23:49:27  -6.40  -4.39  -564.754830    2      1      
iter:  28  23:52:31  -6.13  -4.05  -564.755981    2      1      
iter:  29  23:55:32  -6.08  -3.89  -564.755641    2      1      
iter:  30  23:58:34  -5.82  -4.04  -564.756852    3      1      
iter:  31  00:01:37  -5.87  -3.44  -564.755067    2      1      
iter:  32  00:04:38  -6.42  -4.29  -564.755016    2      1      
iter:  33  00:07:40  -6.93  -4.40  -564.755280    2      1      
iter:  34  00:10:41  -7.25  -4.52  -564.755065    2      1      
iter:  35  00:13:43  -7.39  -4.60  -564.755097    2      1      
iter:  36  00:16:44  -6.94  -4.60  -564.755766    2      1      
iter:  37  00:19:45  -6.94  -3.98  -564.755255    2      1      
iter:  38  00:22:46  -6.95  -4.42  -564.755262    2      1      
iter:  39  00:25:48  -6.94  -4.43  -564.754921    2      1      
iter:  40  00:28:50  -7.19  -4.32  -564.755185    2      1      
iter:  41  00:31:52  -7.36  -4.49  -564.755234    2      1      
iter:  42  00:34:53  -7.41  -4.53  -564.754965    2      1      

Converged after 42 iterations.

Dipole moment: (-45.162631, -27.085390, 0.138028) |e|*Ang

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

Kinetic:       +341.492633
Potential:     -466.086996
External:        +0.000000
XC:            -466.542911
Entropy (-ST):   -2.956613
Local:          +27.860615
--------------------------
Free energy:   -566.233272
Extrapolated:  -564.754965

Fermi level: -5.88871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94009    0.13904
  0   328     -5.88950    0.11155
  0   329     -5.88553    0.10934
  0   330     -5.87767    0.10498

  1   327     -5.94119    0.27923
  1   328     -5.92706    0.26431
  1   329     -5.92390    0.26093
  1   330     -5.90654    0.24198



Forces in eV/Ang:
  0 O    -0.00000    0.00661    1.72543
  1 Mn    0.00000   -0.04416   -2.45723
  2 Mn    0.00000   -0.00014    2.77312
  3 O    -0.91820   -0.00130   -1.01795
  4 O     0.91820   -0.00130   -1.01795
  5 O     0.00000   -0.00414    0.35185
  6 O     0.00000   -0.03459   -0.70159
  7 Mn   -0.00000    0.16659    0.25005
  8 Mn   -0.00000    0.01579   -0.64652
  9 O     0.02693   -0.05190   -0.01600
 10 O    -0.02693   -0.05190   -0.01600
 11 O    -0.00000    0.18531    0.33564
 12 O    -0.00000    0.02540   -0.03194
 13 Mn    0.00000   -0.02897   -0.00370
 14 Mn   -0.00000    0.01461    0.02134
 15 O    -0.00551    0.00110   -0.00049
 16 O     0.00551    0.00110   -0.00049
 17 O    -0.00000    0.03096    0.05271
 18 O    -0.00000    0.01876    0.00667
 19 Mn   -0.00000    0.02766    0.03998
 20 Mn    0.00000    0.00383   -0.18907
 21 O    -0.00815    0.08471    0.07899
 22 O     0.00815    0.08471    0.07899
 23 O     0.00000    0.00756   -0.02711
 24 O     0.00000   -0.01407    1.68882
 25 Mn   -0.00000    0.02684   -2.48844
 26 Mn    0.00000   -0.00176    2.76720
 27 O    -0.92263   -0.00104   -1.01839
 28 O     0.92263   -0.00104   -1.01839
 29 O    -0.00000    0.00824    0.40249
 30 O    -0.00000    0.04807   -0.69037
 31 Mn    0.00000   -0.01172    0.30058
 32 Mn    0.00000   -0.09010   -0.30930
 33 O     0.02754    0.01660   -0.04533
 34 O    -0.02754    0.01660   -0.04533
 35 O     0.00000   -0.27481    0.32248
 36 O     0.00000    0.00116    0.04939
 37 Mn   -0.00000    0.02910   -0.04262
 38 Mn   -0.00000    0.01095    0.01685
 39 O    -0.02696   -0.00640    0.01280
 40 O     0.02696   -0.00640    0.01280
 41 O     0.00000   -0.00263   -0.00343
 42 O     0.00000   -0.01752    0.00809
 43 Mn    0.00000   -0.02865    0.01934
 44 Mn   -0.00000    0.04020    0.07563
 45 O    -0.02229   -0.10155   -0.00406
 46 O     0.02229   -0.10155   -0.00406
 47 O    -0.00000    0.06377    0.04646
 48 O    -0.00000    0.01095    1.66594
 49 Mn   -0.00000    0.01116   -2.38596
 50 Mn   -0.00000    0.00184    2.74477
 51 O    -0.91760    0.00227   -1.01630
 52 O     0.91760    0.00227   -1.01630
 53 O    -0.00000    0.00731    0.46924
 54 O     0.00000   -0.01220   -0.63006
 55 Mn    0.00000   -0.15576    0.23895
 56 Mn   -0.00000    0.03973   -0.09002
 57 O    -0.02401    0.03585    0.04381
 58 O     0.02401    0.03585    0.04381
 59 O    -0.00000    0.07818    0.35397
 60 O     0.00000   -0.02731    0.04376
 61 Mn    0.00000   -0.00932   -0.05642
 62 Mn    0.00000   -0.00651    0.00119
 63 O     0.00550   -0.00481    0.00982
 64 O    -0.00550   -0.00481    0.00982
 65 O    -0.00000    0.00801   -0.03420
 66 O    -0.00000    0.00986   -0.01949
 67 Mn    0.00000   -0.00139    0.02080
 68 Mn    0.00000   -0.01773    0.06237
 69 O     0.00855   -0.00619    0.00878
 70 O    -0.00855   -0.00619    0.00878
 71 O     0.00000   -0.01947   -0.04629
 72 N     0.00000   -0.18145   -0.19220
 73 N    -0.00000    0.18509    0.29455

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    1.736723   23.592269    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.459751   24.426347    ( 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  01:14:32  -2.25   +inf  -569.102948    3      1      
iter:   2  01:17:35  -0.19  -1.86  -902.660200    36     1      
iter:   3  01:20:38  -1.60  -1.03  -651.137281    30     1      
iter:   4  01:23:41  -1.59  -1.38  -581.158882    4      1      
iter:   5  01:26:42  -1.80  -1.67  -567.976753    3      1      
iter:   6  01:29:44  -2.09  -1.94  -565.837778    4      1      
iter:   7  01:32:46  -1.52  -2.23  -582.951780    4      1      
iter:   8  01:35:47  -2.24  -1.56  -566.216164    3      1      
iter:   9  01:38:49  -2.64  -2.09  -564.923204    3      1      
iter:  10  01:41:50  -3.24  -2.57  -564.836344    3      1      
iter:  11  01:44:54  -3.35  -2.77  -564.957424    3      1      
iter:  12  01:47:57  -3.63  -2.54  -564.806650    3      1      
iter:  13  01:50:59  -3.74  -2.91  -564.793667    3      1      
iter:  14  01:54:01  -3.91  -3.00  -564.801189    2      1      
iter:  15  01:57:04  -3.93  -2.96  -564.772775    2      1      
iter:  16  02:00:07  -4.27  -3.21  -564.787025    2      1      
iter:  17  02:03:10  -4.41  -2.93  -564.778036    3      1      
iter:  18  02:06:12  -4.39  -3.16  -564.773759    3      1      
iter:  19  02:09:15  -4.61  -3.20  -564.766497    3      1      
iter:  20  02:12:16  -4.93  -3.43  -564.765457    2      1      
iter:  21  02:15:18  -5.09  -3.43  -564.764130    2      1      
iter:  22  02:18:20  -4.99  -3.63  -564.770995    2      1      
iter:  23  02:21:23  -5.13  -3.32  -564.765185    2      1      
iter:  24  02:24:25  -5.19  -3.34  -564.768022    3      1      
iter:  25  02:27:27  -5.17  -3.32  -564.764649    3      1      
iter:  26  02:30:30  -5.36  -3.56  -564.764972    2      1      
iter:  27  02:33:33  -5.81  -3.61  -564.763265    2      1      
iter:  28  02:36:37  -5.64  -3.70  -564.763324    2      1      
iter:  29  02:39:39  -5.65  -3.43  -564.765049    2      1      
iter:  30  02:42:41  -5.60  -3.60  -564.764958    3      1      
iter:  31  02:45:44  -5.61  -3.55  -564.763738    3      1      
iter:  32  02:48:46  -5.55  -3.62  -564.763270    2      1      
iter:  33  02:51:47  -5.73  -3.63  -564.763267    2      1      
iter:  34  02:54:49  -5.76  -3.77  -564.765752    2      1      
iter:  35  02:57:51  -5.78  -3.55  -564.762376    2      1      
iter:  36  03:00:53  -5.83  -3.61  -564.762810    3      1      
iter:  37  03:03:54  -6.00  -3.59  -564.762636    2      1      
iter:  38  03:06:56  -5.95  -3.84  -564.762646    2      1      
iter:  39  03:09:58  -5.81  -3.80  -564.762662    2      1      
iter:  40  03:13:00  -5.76  -3.67  -564.761929    2      1      
iter:  41  03:16:03  -5.68  -3.55  -564.764486    3      1      
iter:  42  03:19:05  -5.70  -3.59  -564.764325    3      1      
iter:  43  03:22:07  -5.99  -3.58  -564.762297    2      1      
iter:  44  03:25:10  -6.39  -3.90  -564.762133    2      1      
iter:  45  03:28:13  -6.07  -3.98  -564.762472    2      1      
iter:  46  03:31:15  -6.09  -3.87  -564.763345    2      1      
iter:  47  03:34:17  -5.85  -3.85  -564.762136    3      1      
iter:  48  03:37:20  -5.73  -3.58  -564.762973    3      1      
iter:  49  03:40:22  -5.91  -3.44  -564.762074    2      1      
iter:  50  03:43:23  -6.63  -4.01  -564.761769    2      1      
iter:  51  03:46:26  -6.42  -4.11  -564.761882    2      1      
iter:  52  03:49:29  -6.63  -4.03  -564.761380    2      1      
iter:  53  03:52:32  -6.14  -4.02  -564.763263    3      1      
iter:  54  03:55:34  -5.86  -3.71  -564.764962    3      1      
iter:  55  03:58:36  -5.92  -3.51  -564.761948    2      1      
iter:  56  04:01:38  -6.57  -3.85  -564.761759    2      1      
iter:  57  04:04:43  -6.63  -4.19  -564.761630    2      1      
iter:  58  04:07:44  -7.06  -4.17  -564.761876    2      1      
iter:  59  04:10:47  -6.73  -4.30  -564.761532    2      1      
iter:  60  04:13:49  -6.31  -3.94  -564.761688    2      1      
iter:  61  04:16:52  -6.22  -3.66  -564.762520    2      1      
iter:  62  04:19:53  -6.57  -3.90  -564.761801    2      1      
iter:  63  04:22:55  -6.60  -4.24  -564.762057    2      1      
iter:  64  04:25:56  -6.83  -4.17  -564.761562    2      1      
iter:  65  04:28:58  -7.17  -4.32  -564.761789    2      1      
iter:  66  04:32:02  -6.84  -4.26  -564.762352    2      1      
iter:  67  04:35:03  -6.66  -3.97  -564.761503    2      1      
iter:  68  04:38:06  -6.83  -3.94  -564.761603    2      1      
iter:  69  04:41:08  -6.67  -4.34  -564.761408    2      1      
iter:  70  04:44:11  -6.62  -4.14  -564.761892    2      1      
iter:  71  04:47:13  -6.96  -4.28  -564.761709    2      1      
iter:  72  04:50:16  -6.92  -4.26  -564.761442    2      1      
iter:  73  04:53:19  -6.82  -3.99  -564.762200    2      1      
iter:  74  04:56:20  -6.98  -4.07  -564.761744    2      1      
iter:  75  04:59:23  -7.08  -4.41  -564.761922    2      1      
iter:  76  05:02:25  -6.72  -4.33  -564.761455    2      1      
iter:  77  05:05:27  -6.78  -4.21  -564.761593    2      1      
iter:  78  05:08:27  -6.80  -4.18  -564.762214    2      1      
iter:  79  05:11:29  -6.81  -4.07  -564.761409    2      1      
iter:  80  05:14:31  -7.01  -4.02  -564.761567    2      1      
iter:  81  05:17:33  -7.57  -4.53  -564.761468    2      1      

Converged after 81 iterations.

Dipole moment: (-45.162982, -27.083068, 0.136197) |e|*Ang

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

Kinetic:       +341.328524
Potential:     -465.978972
External:        +0.000000
XC:            -466.490141
Entropy (-ST):   -2.956493
Local:          +27.857367
--------------------------
Free energy:   -566.239715
Extrapolated:  -564.761468

Fermi level: -5.89124

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94226    0.13885
  0   328     -5.89201    0.11154
  0   329     -5.88833    0.10950
  0   330     -5.88085    0.10534

  1   327     -5.94488    0.28044
  1   328     -5.92964    0.26437
  1   329     -5.92604    0.26051
  1   330     -5.90889    0.24178



Forces in eV/Ang:
  0 O    -0.00000    0.00640    1.72776
  1 Mn    0.00000   -0.04502   -2.46009
  2 Mn    0.00000   -0.00020    2.77171
  3 O    -0.91866   -0.00157   -1.01790
  4 O     0.91866   -0.00157   -1.01790
  5 O     0.00000   -0.00428    0.34906
  6 O     0.00000   -0.03437   -0.70319
  7 Mn   -0.00000    0.16658    0.25002
  8 Mn   -0.00000    0.01598   -0.64691
  9 O     0.02713   -0.05187   -0.01624
 10 O    -0.02713   -0.05187   -0.01624
 11 O    -0.00000    0.18540    0.33505
 12 O    -0.00000    0.02520   -0.03157
 13 Mn    0.00000   -0.02828   -0.00450
 14 Mn   -0.00000    0.01389    0.01946
 15 O    -0.00535    0.00017   -0.00234
 16 O     0.00535    0.00017   -0.00234
 17 O    -0.00000    0.03103    0.04777
 18 O    -0.00000    0.01835    0.00600
 19 Mn   -0.00000    0.02604    0.03181
 20 Mn    0.00000    0.00727   -0.19982
 21 O    -0.00994    0.08857    0.07914
 22 O     0.00994    0.08857    0.07914
 23 O    -0.00000    0.00828   -0.02951
 24 O     0.00000   -0.01333    1.69106
 25 Mn   -0.00000    0.02736   -2.49084
 26 Mn    0.00000   -0.00116    2.76576
 27 O    -0.92318   -0.00076   -1.01843
 28 O     0.92318   -0.00076   -1.01843
 29 O    -0.00000    0.00863    0.39990
 30 O    -0.00000    0.04780   -0.69243
 31 Mn    0.00000   -0.01155    0.30065
 32 Mn    0.00000   -0.09001   -0.30982
 33 O     0.02765    0.01665   -0.04565
 34 O    -0.02765    0.01665   -0.04565
 35 O     0.00000   -0.27487    0.32192
 36 O     0.00000    0.00172    0.04949
 37 Mn   -0.00000    0.02962   -0.04338
 38 Mn   -0.00000    0.01062    0.01490
 39 O    -0.02794   -0.00641    0.01117
 40 O     0.02794   -0.00641    0.01117
 41 O     0.00000   -0.00249   -0.00793
 42 O     0.00000   -0.01738    0.00799
 43 Mn    0.00000   -0.02845    0.01302
 44 Mn   -0.00000    0.04224    0.08149
 45 O    -0.02584   -0.10798   -0.00168
 46 O     0.02584   -0.10798   -0.00168
 47 O    -0.00000    0.06308    0.04446
 48 O    -0.00000    0.01043    1.66818
 49 Mn   -0.00000    0.01152   -2.38994
 50 Mn   -0.00000    0.00131    2.74330
 51 O    -0.91814    0.00227   -1.01623
 52 O     0.91814    0.00227   -1.01623
 53 O    -0.00000    0.00709    0.46659
 54 O     0.00000   -0.01213   -0.63207
 55 Mn    0.00000   -0.15594    0.23900
 56 Mn   -0.00000    0.03938   -0.09048
 57 O    -0.02376    0.03574    0.04355
 58 O     0.02376    0.03574    0.04355
 59 O    -0.00000    0.07818    0.35332
 60 O     0.00000   -0.02766    0.04431
 61 Mn    0.00000   -0.01043   -0.05801
 62 Mn    0.00000   -0.00475   -0.00075
 63 O     0.00507   -0.00440    0.00817
 64 O    -0.00507   -0.00440    0.00817
 65 O    -0.00000    0.00841   -0.03836
 66 O    -0.00000    0.01020   -0.01992
 67 Mn    0.00000   -0.00016    0.01142
 68 Mn    0.00000   -0.02254    0.06415
 69 O     0.00904   -0.00589    0.00472
 70 O    -0.00904   -0.00589    0.00472
 71 O     0.00000   -0.01945   -0.05189
 72 N     0.00000   -0.04658   -0.07413
 73 N    -0.00000    0.05804    0.13384

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    1.736320   23.626791    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.461740   24.460401    ( 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  05:50:20  -2.30   +inf  -565.415955    3      1      
iter:   2  05:53:22  -1.55  -2.32  -623.010291    36     1      
iter:   3  05:56:24  -2.11  -1.41  -568.179921    3      1      
iter:   4  05:59:27  -2.51  -1.91  -565.762320    31     1      
iter:   5  06:02:28  -2.89  -2.15  -564.807382    3      1      
iter:   6  06:05:29  -3.25  -2.93  -564.772187    3      1      
iter:   7  06:08:31  -3.54  -3.33  -564.788401    2      1      
iter:   8  06:11:33  -3.90  -3.02  -564.774830    2      1      
iter:   9  06:14:34  -4.10  -3.33  -564.778753    3      1      
iter:  10  06:17:36  -3.84  -3.10  -564.886573    3      1      
iter:  11  06:20:38  -3.84  -2.59  -564.779409    3      1      
iter:  12  06:23:40  -4.24  -3.21  -564.779284    3      1      
iter:  13  06:26:42  -3.92  -3.16  -564.771829    3      1      
iter:  14  06:29:44  -4.39  -3.19  -564.780030    2      1      
iter:  15  06:32:45  -4.54  -3.14  -564.778157    3      1      
iter:  16  06:35:48  -4.42  -3.19  -564.779660    3      1      
iter:  17  06:38:48  -4.72  -3.16  -564.766678    2      1      
iter:  18  06:41:50  -5.05  -3.64  -564.767646    3      1      
iter:  19  06:44:51  -5.31  -3.58  -564.766635    2      1      
iter:  20  06:47:52  -5.38  -3.97  -564.768307    2      1      
iter:  21  06:50:53  -5.31  -3.47  -564.769422    3      1      
iter:  22  06:53:53  -5.31  -3.44  -564.768042    3      1      
iter:  23  06:56:54  -5.39  -3.35  -564.769342    2      1      
iter:  24  06:59:56  -5.37  -3.64  -564.767384    3      1      
iter:  25  07:02:58  -5.58  -3.63  -564.766783    3      1      
iter:  26  07:06:00  -5.83  -3.92  -564.768057    2      1      
iter:  27  07:09:02  -5.68  -3.67  -564.768438    2      1      
iter:  28  07:12:06  -5.61  -3.53  -564.770348    3      1      
iter:  29  07:15:06  -5.61  -3.46  -564.765846    2      1      
iter:  30  07:18:07  -5.65  -3.73  -564.767291    2      1      
iter:  31  07:21:09  -5.58  -3.78  -564.766633    2      1      
iter:  32  07:24:11  -5.72  -3.81  -564.767001    2      1      
iter:  33  07:27:11  -5.74  -3.65  -564.768283    2      1      
iter:  34  07:30:12  -5.77  -3.59  -564.766166    3      1      
iter:  35  07:33:13  -5.83  -3.57  -564.767462    2      1      
iter:  36  07:36:13  -6.23  -3.88  -564.766217    2      1      
iter:  37  07:39:13  -5.91  -4.08  -564.767174    2      1      
iter:  38  07:42:16  -5.96  -3.87  -564.766953    2      1      
iter:  39  07:45:17  -6.12  -3.90  -564.766709    2      1      
iter:  40  07:48:18  -6.12  -3.73  -564.767978    2      1      
iter:  41  07:51:20  -6.13  -3.76  -564.766075    2      1      
iter:  42  07:54:21  -6.59  -3.93  -564.766429    2      1      
iter:  43  07:57:24  -6.53  -4.37  -564.766235    2      1      
iter:  44  08:00:26  -6.72  -4.18  -564.766457    2      1      
iter:  45  08:03:28  -6.72  -4.23  -564.766898    2      1      
iter:  46  08:06:30  -6.43  -3.97  -564.765870    2      1      
iter:  47  08:09:32  -6.27  -3.82  -564.767029    2      1      
iter:  48  08:12:33  -6.47  -3.90  -564.766182    2      1      
iter:  49  08:15:35  -6.75  -4.28  -564.766486    2      1      
iter:  50  08:18:38  -7.08  -4.36  -564.766225    2      1      
iter:  51  08:21:39  -7.11  -4.48  -564.766138    2      1      
iter:  52  08:24:42  -6.76  -4.15  -564.767113    2      1      
iter:  53  08:27:44  -6.62  -3.95  -564.766295    2      1      
iter:  54  08:30:47  -6.52  -4.02  -564.766509    2      1      
iter:  55  08:33:51  -6.58  -4.16  -564.766200    2      1      
iter:  56  08:36:52  -6.79  -4.09  -564.766494    2      1      
iter:  57  08:39:54  -6.93  -4.34  -564.766655    2      1      
iter:  58  08:42:56  -6.89  -4.21  -564.766022    2      1      
iter:  59  08:45:58  -7.08  -4.09  -564.766439    2      1      
iter:  60  08:48:59  -6.67  -4.22  -564.766462    2      1      
iter:  61  08:52:00  -6.64  -4.10  -564.766768    2      1      
iter:  62  08:55:02  -6.79  -4.10  -564.766154    2      1      
iter:  63  08:58:02  -6.86  -4.42  -564.766112    2      1      
iter:  64  09:01:03  -6.95  -4.19  -564.766724    2      1      
iter:  65  09:04:05  -7.35  -4.22  -564.766345    2      1      
iter:  66  09:07:08  -6.92  -4.42  -564.766353    2      1      
iter:  67  09:10:10  -7.05  -4.11  -564.766148    2      1      
iter:  68  09:13:12  -7.24  -4.30  -564.766435    2      1      
iter:  69  09:16:14  -7.09  -4.62  -564.766477    2      1      
iter:  70  09:19:17  -7.18  -4.36  -564.766039    2      1      
iter:  71  09:22:18  -7.44  -4.36  -564.766282    2      1      

Converged after 71 iterations.

Dipole moment: (-45.162847, -27.080947, 0.132930) |e|*Ang

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

Kinetic:       +340.996068
Potential:     -465.715819
External:        +0.000000
XC:            -466.427761
Entropy (-ST):   -2.956227
Local:          +27.859344
--------------------------
Free energy:   -566.244395
Extrapolated:  -564.766282

Fermi level: -5.89448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94574    0.13898
  0   328     -5.89550    0.11168
  0   329     -5.89137    0.10938
  0   330     -5.88376    0.10516

  1   327     -5.94728    0.27956
  1   328     -5.93299    0.26449
  1   329     -5.92933    0.26056
  1   330     -5.91196    0.24160



Forces in eV/Ang:
  0 O    -0.00000    0.00679    1.72469
  1 Mn    0.00000   -0.04478   -2.46206
  2 Mn   -0.00000    0.00025    2.77178
  3 O    -0.91698   -0.00167   -1.01798
  4 O     0.91698   -0.00167   -1.01798
  5 O     0.00000   -0.00393    0.35053
  6 O     0.00000   -0.03449   -0.70214
  7 Mn   -0.00000    0.16653    0.24933
  8 Mn   -0.00000    0.01643   -0.64699
  9 O     0.02647   -0.05169   -0.01658
 10 O    -0.02647   -0.05169   -0.01658
 11 O    -0.00000    0.18562    0.33516
 12 O    -0.00000    0.02561   -0.03222
 13 Mn    0.00000   -0.03128   -0.00498
 14 Mn   -0.00000    0.01464    0.02010
 15 O    -0.00520    0.00172   -0.00101
 16 O     0.00520    0.00172   -0.00101
 17 O    -0.00000    0.03139    0.05177
 18 O    -0.00000    0.01861    0.00679
 19 Mn   -0.00000    0.02884    0.04169
 20 Mn   -0.00000    0.00853   -0.21740
 21 O    -0.01170    0.09335    0.08607
 22 O     0.01170    0.09335    0.08607
 23 O     0.00000    0.00776   -0.03048
 24 O     0.00000   -0.01325    1.68787
 25 Mn   -0.00000    0.02761   -2.49345
 26 Mn    0.00000   -0.00123    2.76621
 27 O    -0.92145   -0.00036   -1.01841
 28 O     0.92145   -0.00036   -1.01841
 29 O    -0.00000    0.00856    0.40112
 30 O    -0.00000    0.04809   -0.69159
 31 Mn    0.00000   -0.01141    0.29994
 32 Mn    0.00000   -0.09039   -0.30988
 33 O     0.02708    0.01677   -0.04593
 34 O    -0.02708    0.01677   -0.04593
 35 O     0.00000   -0.27509    0.32198
 36 O     0.00000    0.00068    0.04783
 37 Mn   -0.00000    0.03081   -0.04390
 38 Mn   -0.00000    0.01166    0.01543
 39 O    -0.02658   -0.00643    0.01232
 40 O     0.02658   -0.00643    0.01232
 41 O     0.00000   -0.00299   -0.00331
 42 O     0.00000   -0.01803    0.00874
 43 Mn    0.00000   -0.02890    0.02253
 44 Mn   -0.00000    0.04259    0.08250
 45 O    -0.02993   -0.11397    0.00958
 46 O     0.02993   -0.11397    0.00958
 47 O    -0.00000    0.06370    0.04418
 48 O    -0.00000    0.00992    1.66502
 49 Mn   -0.00000    0.01104   -2.39294
 50 Mn   -0.00000    0.00092    2.74359
 51 O    -0.91637    0.00198   -1.01634
 52 O     0.91637    0.00198   -1.01634
 53 O    -0.00000    0.00675    0.46752
 54 O     0.00000   -0.01229   -0.63116
 55 Mn    0.00000   -0.15606    0.23835
 56 Mn   -0.00000    0.03951   -0.09053
 57 O    -0.02442    0.03544    0.04320
 58 O     0.02442    0.03544    0.04320
 59 O    -0.00000    0.07818    0.35348
 60 O     0.00000   -0.02713    0.04215
 61 Mn    0.00000   -0.00903   -0.05560
 62 Mn    0.00000   -0.00766    0.00006
 63 O     0.00558   -0.00523    0.00928
 64 O    -0.00558   -0.00523    0.00928
 65 O    -0.00000    0.00845   -0.03452
 66 O    -0.00000    0.01051   -0.01903
 67 Mn    0.00000   -0.00216    0.02117
 68 Mn    0.00000   -0.02404    0.06539
 69 O     0.00892   -0.00613    0.00680
 70 O    -0.00892   -0.00613    0.00680
 71 O     0.00000   -0.01972   -0.04920
 72 N    -0.00000    0.06808    0.05304
 73 N     0.00000   -0.08582   -0.00506

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    1.736063   23.660674    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    2.463459   24.493640    ( 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  09:34:57  -2.32   +inf  -566.063149    3      1      
iter:   2  09:37:59  -1.13  -2.11  -696.430754    4      1      
iter:   3  09:41:02  -1.97  -1.22  -582.019415    4      1      
iter:   4  09:44:03  -2.08  -1.62  -565.853885    3      1      
iter:   5  09:47:04  -2.36  -2.19  -564.824605    3      1      
iter:   6  09:50:05  -2.78  -2.81  -564.783846    3      1      
iter:   7  09:53:07  -2.95  -3.16  -564.862542    3      1      
iter:   8  09:56:08  -3.41  -2.71  -564.780238    3      1      
iter:   9  09:59:09  -3.56  -3.23  -564.779256    2      1      
iter:  10  10:02:12  -3.63  -3.32  -564.993546    2      1      
iter:  11  10:05:14  -3.77  -2.49  -564.793738    2      1      
iter:  12  10:08:17  -3.99  -3.13  -564.780783    3      1      
iter:  13  10:11:18  -4.06  -3.18  -564.785266    3      1      
iter:  14  10:14:20  -4.32  -3.11  -564.779754    3      1      
