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

User:   hao@node032.cluster
Date:   Sun Jan 16 18:33:20 2022
Arch:   x86_64
Pid:    88684
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: 139.71 MiB
  Calculator: 1054.53 MiB
    Density: 75.87 MiB
      Arrays: 15.24 MiB
      Localized functions: 54.83 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.57 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.60 MiB
    Wavefunctions: 965.09 MiB
      Arrays psit_nG: 462.90 MiB
      Eigensolver: 493.01 MiB
      Projections: 1.65 MiB
      Projectors: 7.53 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.312709   23.501159    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.417433   23.528135    ( 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  18:36:50  +0.81   +inf  -623.078491    3      1      
iter:   2  18:39:20  +0.01  -1.08  -645.396644    3      1      
iter:   3  18:41:48  +0.43  -1.07  -1125.938824    3      1      
iter:   4  18:44:16  +0.47  -0.86  -1061.702456    36     1      
iter:   5  18:46:44  -0.45  -0.87  -853.231074    37     1      
iter:   6  18:49:15  -0.52  -1.01  -687.948322    37     1      
iter:   7  18:51:42  +0.10  -1.18  -759.555628    38     1      
iter:   8  18:54:11  +0.32  -1.05  -686.459247    3      1      
iter:   9  18:56:40  -0.93  -1.12  -592.376655    36     1      
iter:  10  18:59:08  -1.21  -1.32  -600.947598    4      1      
iter:  11  19:01:37  -0.72  -1.32  -636.898988    37     1      
iter:  12  19:04:03  -0.88  -1.23  -592.831811    38     1      
iter:  13  19:06:33  -0.68  -1.34  -583.068672    37     1      
iter:  14  19:09:01  -1.00  -1.43  -568.818635    2      1      
iter:  15  19:11:30  -0.99  -1.54  -640.043052    35     1      
iter:  16  19:13:59  -1.32  -1.24  -571.239071    37     1      
iter:  17  19:16:27  -1.52  -1.52  -566.379953    35     1      
iter:  18  19:18:56  -1.97  -1.56  -567.608892    35     1      
iter:  19  19:21:22  -1.91  -1.57  -566.377085    37     1      
iter:  20  19:23:52  -1.96  -1.62  -566.541641    3      1      
iter:  21  19:26:20  -1.68  -1.61  -579.865696    36     1      
iter:  22  19:28:49  -1.26  -1.52  -598.385097    3      1      
iter:  23  19:31:18  -1.61  -1.44  -566.267527    37     1      
iter:  24  19:33:45  -1.84  -1.71  -567.295810    33     1      
iter:  25  19:36:14  -2.00  -1.78  -566.914708    3      1      
iter:  26  19:38:40  -2.07  -1.77  -568.213049    37     1      
iter:  27  19:41:10  -2.24  -1.76  -566.066251    35     1      
iter:  28  19:43:39  -2.13  -1.90  -568.587884    4      1      
iter:  29  19:46:08  -2.04  -1.86  -566.642848    3      1      
iter:  30  19:48:36  -2.59  -2.04  -565.499695    3      1      
iter:  31  19:51:03  -2.96  -2.14  -564.876991    3      1      
iter:  32  19:53:32  -2.73  -2.28  -565.604894    3      1      
iter:  33  19:55:58  -2.61  -2.13  -565.536148    3      1      
iter:  34  19:58:28  -2.96  -2.15  -565.246867    3      1      
iter:  35  20:00:56  -2.98  -2.21  -564.986244    3      1      
iter:  36  20:03:25  -3.13  -2.30  -564.655741    3      1      
iter:  37  20:05:54  -3.23  -2.50  -564.737187    2      1      
iter:  38  20:08:21  -3.52  -2.45  -564.663455    3      1      
iter:  39  20:10:50  -3.22  -2.53  -565.028869    3      1      
iter:  40  20:13:16  -3.23  -2.30  -564.994669    3      1      
iter:  41  20:15:47  -3.47  -2.31  -564.695761    3      1      
iter:  42  20:18:26  -3.82  -2.48  -564.597041    2      1      
iter:  43  20:20:51  -3.74  -2.63  -564.635164    3      1      
iter:  44  20:23:07  -4.10  -2.58  -564.560130    2      1      
iter:  45  20:25:38  -3.90  -2.73  -564.598364    3      1      
iter:  46  20:28:08  -3.42  -2.67  -564.956072    3      1      
iter:  47  20:30:37  -3.40  -2.37  -564.934604    3      1      
iter:  48  20:33:04  -3.55  -2.35  -564.603571    3      1      
iter:  49  20:35:33  -3.72  -2.70  -564.574342    3      1      
iter:  50  20:37:59  -3.87  -2.84  -564.580298    3      1      
iter:  51  20:40:23  -4.25  -2.76  -564.543190    2      1      
iter:  52  20:42:49  -4.45  -2.91  -564.550589    3      1      
iter:  53  20:45:16  -3.81  -2.96  -564.867500    3      1      
iter:  54  20:47:42  -3.85  -2.39  -564.565273    3      1      
iter:  55  20:50:05  -4.33  -2.85  -564.538725    3      1      
iter:  56  20:52:30  -4.40  -3.03  -564.548906    3      1      
iter:  57  20:54:54  -4.74  -2.98  -564.544961    3      1      
iter:  58  20:57:20  -5.12  -3.01  -564.536957    2      1      
iter:  59  20:59:43  -4.83  -3.13  -564.563650    2      1      
iter:  60  21:02:08  -4.69  -2.89  -564.545139    2      1      
iter:  61  21:04:32  -4.93  -2.95  -564.538526    3      1      
iter:  62  21:06:57  -4.69  -3.13  -564.544581    2      1      
iter:  63  21:09:21  -4.65  -3.06  -564.542862    3      1      
iter:  64  21:11:45  -4.87  -3.03  -564.534625    3      1      
iter:  65  21:14:11  -5.07  -3.21  -564.542895    3      1      
iter:  66  21:16:34  -4.97  -3.03  -564.548247    3      1      
iter:  67  21:18:58  -5.25  -3.04  -564.534798    3      1      
iter:  68  21:21:22  -5.33  -3.25  -564.535641    3      1      
iter:  69  21:23:48  -4.92  -3.26  -564.542069    3      1      
iter:  70  21:26:12  -4.82  -3.14  -564.542202    3      1      
iter:  71  21:28:38  -5.01  -3.13  -564.549573    2      1      
iter:  72  21:31:03  -4.68  -3.08  -564.553895    2      1      
iter:  73  21:33:27  -4.82  -2.94  -564.534407    3      1      
iter:  74  21:35:52  -5.43  -3.33  -564.533838    2      1      
iter:  75  21:38:15  -5.38  -3.37  -564.535906    2      1      
iter:  76  21:40:41  -5.14  -3.34  -564.537304    3      1      
iter:  77  21:43:08  -5.30  -3.22  -564.535219    3      1      
iter:  78  21:45:34  -4.92  -3.30  -564.556725    2      1      
iter:  79  21:47:56  -4.79  -3.05  -564.535939    3      1      
iter:  80  21:50:21  -5.20  -3.28  -564.533864    3      1      
iter:  81  21:52:46  -5.65  -3.42  -564.532625    2      1      
iter:  82  21:55:14  -5.54  -3.46  -564.535148    2      1      
iter:  83  21:57:37  -5.99  -3.39  -564.533601    2      1      
iter:  84  22:00:01  -5.66  -3.52  -564.532941    2      1      
iter:  85  22:02:26  -5.16  -3.42  -564.539773    3      1      
iter:  86  22:04:50  -5.20  -3.28  -564.537480    3      1      
iter:  87  22:07:15  -5.68  -3.33  -564.536093    2      1      
iter:  88  22:09:40  -5.58  -3.42  -564.533175    2      1      
iter:  89  22:12:06  -6.09  -3.54  -564.532837    2      1      
iter:  90  22:14:31  -6.54  -3.70  -564.533702    2      1      
iter:  91  22:16:56  -5.71  -3.65  -564.533719    3      1      
iter:  92  22:19:19  -5.54  -3.47  -564.533699    3      1      
iter:  93  22:21:47  -5.80  -3.47  -564.532652    2      1      
iter:  94  22:24:15  -5.64  -3.57  -564.536576    2      1      
iter:  95  22:26:41  -5.79  -3.45  -564.532852    2      1      
iter:  96  22:29:05  -6.53  -3.78  -564.532291    2      1      
iter:  97  22:31:32  -6.40  -3.82  -564.533160    2      1      
iter:  98  22:33:57  -6.11  -3.72  -564.533283    2      1      
iter:  99  22:36:23  -6.19  -3.70  -564.533486    2      1      
iter: 100  22:38:48  -5.91  -3.71  -564.532913    2      1      
iter: 101  22:41:12  -5.78  -3.51  -564.533084    2      1      
iter: 102  22:43:36  -6.22  -3.74  -564.533389    2      1      
iter: 103  22:46:01  -6.68  -3.82  -564.533214    2      1      
iter: 104  22:48:25  -6.56  -3.78  -564.532925    2      1      
iter: 105  22:50:51  -6.62  -3.91  -564.532685    2      1      
iter: 106  22:53:16  -6.50  -3.90  -564.534430    2      1      
iter: 107  22:55:40  -6.10  -3.67  -564.532902    2      1      
iter: 108  22:58:04  -6.14  -3.84  -564.532234    2      1      
iter: 109  23:00:27  -6.40  -3.89  -564.532700    2      1      
iter: 110  23:02:54  -6.47  -3.80  -564.532559    2      1      
iter: 111  23:05:20  -6.78  -3.98  -564.532831    2      1      
iter: 112  23:07:45  -7.08  -4.00  -564.532301    2      1      
iter: 113  23:10:07  -6.82  -4.01  -564.533004    2      1      
iter: 114  23:12:32  -6.42  -3.95  -564.533094    2      1      
iter: 115  23:14:57  -6.37  -3.97  -564.533411    2      1      
iter: 116  23:17:21  -6.44  -3.79  -564.532733    2      1      
iter: 117  23:19:59  -6.53  -4.02  -564.532219    2      1      
iter: 118  23:22:25  -6.91  -4.00  -564.532890    2      1      
iter: 119  23:24:37  -7.45  -4.06  -564.532559    2      1      

Converged after 119 iterations.

Dipole moment: (-45.163996, -26.985619, 0.129645) |e|*Ang

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

Kinetic:       +341.942680
Potential:     -465.852338
External:        +0.000000
XC:            -466.806419
Entropy (-ST):   -2.955966
Local:          +27.661500
--------------------------
Free energy:   -566.010542
Extrapolated:  -564.532559

Fermi level: -5.89658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94742    0.13876
  0   328     -5.89790    0.11185
  0   329     -5.89411    0.10974
  0   330     -5.88578    0.10512

  1   327     -5.95029    0.28051
  1   328     -5.93520    0.26461
  1   329     -5.93096    0.26005
  1   330     -5.91389    0.24141



Forces in eV/Ang:
  0 O    -0.00000    0.00721    1.71910
  1 Mn    0.00000   -0.04449   -2.46564
  2 Mn   -0.00000    0.00043    2.77546
  3 O    -0.91882   -0.00168   -1.01873
  4 O     0.91882   -0.00168   -1.01873
  5 O     0.00000   -0.00390    0.35298
  6 O     0.00000   -0.03399   -0.69959
  7 Mn   -0.00000    0.16670    0.25099
  8 Mn   -0.00000    0.01639   -0.64719
  9 O     0.02744   -0.05188   -0.01675
 10 O    -0.02744   -0.05188   -0.01675
 11 O    -0.00000    0.18547    0.33682
 12 O    -0.00000    0.02611   -0.03129
 13 Mn    0.00000   -0.03243    0.00561
 14 Mn   -0.00000    0.01711    0.02464
 15 O    -0.00516   -0.00060   -0.00295
 16 O     0.00516   -0.00060   -0.00295
 17 O    -0.00000    0.04125    0.02146
 18 O    -0.00000    0.01134   -0.00298
 19 Mn   -0.00000    0.02066    0.05508
 20 Mn    0.00000   -0.03065   -0.37379
 21 O    -0.02705    0.12726    0.12015
 22 O     0.02705    0.12726    0.12015
 23 O    -0.00000    0.01128   -0.03460
 24 O     0.00000   -0.01353    1.68240
 25 Mn   -0.00000    0.02768   -2.49787
 26 Mn    0.00000   -0.00124    2.76989
 27 O    -0.92338   -0.00027   -1.01916
 28 O     0.92338   -0.00027   -1.01916
 29 O    -0.00000    0.00869    0.40409
 30 O    -0.00000    0.04758   -0.68904
 31 Mn    0.00000   -0.01137    0.30217
 32 Mn    0.00000   -0.09101   -0.31144
 33 O     0.02784    0.01675   -0.04583
 34 O    -0.02784    0.01675   -0.04583
 35 O     0.00000   -0.27524    0.32270
 36 O    -0.00000    0.00391    0.04974
 37 Mn   -0.00000    0.03147   -0.05020
 38 Mn   -0.00000    0.00973    0.02067
 39 O    -0.02532   -0.00685    0.01048
 40 O     0.02532   -0.00685    0.01048
 41 O     0.00000   -0.00812   -0.01644
 42 O     0.00000   -0.01642    0.00078
 43 Mn    0.00000   -0.02161    0.00243
 44 Mn   -0.00000    0.11407    0.06587
 45 O     0.04446   -0.16299   -0.19077
 46 O    -0.04446   -0.16299   -0.19077
 47 O    -0.00000    0.05901    0.03632
 48 O    -0.00000    0.00976    1.65980
 49 Mn   -0.00000    0.01084   -2.39726
 50 Mn   -0.00000    0.00076    2.74727
 51 O    -0.91821    0.00188   -1.01707
 52 O     0.91821    0.00188   -1.01707
 53 O    -0.00000    0.00644    0.46962
 54 O     0.00000   -0.01227   -0.62860
 55 Mn    0.00000   -0.15622    0.23984
 56 Mn   -0.00000    0.04021   -0.09076
 57 O    -0.02353    0.03551    0.04323
 58 O     0.02353    0.03551    0.04323
 59 O    -0.00000    0.07832    0.35408
 60 O     0.00000   -0.02902    0.03362
 61 Mn    0.00000   -0.00946   -0.04544
 62 Mn    0.00000   -0.00698   -0.00104
 63 O     0.00433   -0.00365    0.00751
 64 O    -0.00433   -0.00365    0.00751
 65 O    -0.00000    0.01063   -0.02591
 66 O    -0.00000    0.01605   -0.02280
 67 Mn    0.00000    0.00013    0.03459
 68 Mn    0.00000   -0.06867    0.07470
 69 O     0.01193    0.00576   -0.02492
 70 O    -0.01193    0.00576   -0.02492
 71 O     0.00000   -0.01966   -0.06832
 72 N    -0.00000    0.12890    0.38190
 73 N     0.00000   -0.12535    0.40424

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    2.314027   23.500699    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.415382   23.527998    ( 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  00:05:42  -3.68   +inf  -564.816364    4      1      
iter:   2  00:08:08  -2.29  -2.45  -572.026997    38     1      
iter:   3  00:10:33  -2.65  -1.74  -564.797268    37     1      
iter:   4  00:12:58  -3.13  -2.56  -564.952956    3      1      
iter:   5  00:15:26  -3.53  -2.35  -564.536285    3      1      
iter:   6  00:17:51  -3.97  -3.42  -564.534572    3      1      
iter:   7  00:20:17  -4.28  -3.56  -564.535617    3      1      
iter:   8  00:22:42  -4.64  -3.69  -564.533352    3      1      
iter:   9  00:25:09  -4.83  -3.89  -564.533190    2      1      
iter:  10  00:27:34  -5.19  -3.91  -564.534673    2      1      
iter:  11  00:30:00  -5.21  -3.43  -564.535127    2      1      
iter:  12  00:32:25  -5.38  -3.65  -564.532277    2      1      
iter:  13  00:34:53  -5.46  -4.00  -564.534590    3      1      
iter:  14  00:37:21  -5.41  -3.55  -564.534583    3      1      
iter:  15  00:39:48  -5.76  -3.75  -564.533597    3      1      
iter:  16  00:42:14  -5.85  -3.79  -564.533966    2      1      
iter:  17  00:44:39  -5.92  -3.63  -564.532192    2      1      
iter:  18  00:47:05  -5.96  -3.73  -564.533097    2      1      
iter:  19  00:49:30  -5.34  -3.86  -564.537724    3      1      
iter:  20  00:51:54  -5.45  -3.24  -564.533385    3      1      
iter:  21  00:54:19  -5.82  -3.90  -564.532584    2      1      
iter:  22  00:56:43  -6.11  -3.91  -564.532443    2      1      
iter:  23  00:59:09  -6.43  -3.94  -564.533254    2      1      
iter:  24  01:01:36  -6.88  -3.89  -564.532444    2      1      
iter:  25  01:04:02  -6.14  -4.12  -564.532372    2      1      
iter:  26  01:06:26  -6.25  -3.90  -564.532195    2      1      
iter:  27  01:08:50  -6.50  -4.12  -564.533167    2      1      
iter:  28  01:11:14  -6.17  -3.80  -564.532486    2      1      
iter:  29  01:13:40  -6.29  -4.04  -564.532168    2      1      
iter:  30  01:16:04  -6.61  -3.98  -564.532434    2      1      
iter:  31  01:18:30  -6.36  -4.11  -564.531911    2      1      
iter:  32  01:20:52  -6.44  -4.32  -564.532466    2      1      
iter:  33  01:23:19  -6.63  -4.26  -564.531858    2      1      
iter:  34  01:25:46  -6.70  -4.27  -564.532641    2      1      
iter:  35  01:28:11  -6.71  -4.03  -564.532255    2      1      
iter:  36  01:30:33  -6.82  -4.24  -564.531996    2      1      
iter:  37  01:33:00  -6.87  -4.27  -564.532104    2      1      
iter:  38  01:35:26  -7.20  -4.28  -564.532085    2      1      
iter:  39  01:37:52  -7.37  -4.44  -564.532221    2      1      
iter:  40  01:40:16  -7.36  -4.45  -564.531873    2      1      
iter:  41  01:42:40  -7.31  -4.48  -564.531951    2      1      
iter:  42  01:45:04  -7.46  -4.51  -564.532149    2      1      

Converged after 42 iterations.

Dipole moment: (-45.163785, -26.983978, 0.126898) |e|*Ang

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

Kinetic:       +343.083626
Potential:     -467.096368
External:        +0.000000
XC:            -466.882303
Entropy (-ST):   -2.955569
Local:          +27.840681
--------------------------
Free energy:   -566.009934
Extrapolated:  -564.532149

Fermi level: -5.90139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95176    0.13852
  0   328     -5.90337    0.11221
  0   329     -5.89908    0.10983
  0   330     -5.89107    0.10538

  1   327     -5.95562    0.28104
  1   328     -5.94040    0.26502
  1   329     -5.93574    0.26002
  1   330     -5.91858    0.24127



Forces in eV/Ang:
  0 O    -0.00000    0.00572    1.72437
  1 Mn    0.00000   -0.04512   -2.46814
  2 Mn    0.00000   -0.00049    2.77281
  3 O    -0.91908   -0.00188   -1.01880
  4 O     0.91908   -0.00188   -1.01880
  5 O     0.00000   -0.00469    0.35008
  6 O     0.00000   -0.03437   -0.70531
  7 Mn   -0.00000    0.16568    0.24935
  8 Mn   -0.00000    0.01598   -0.64837
  9 O     0.02656   -0.05218   -0.01759
 10 O    -0.02656   -0.05218   -0.01759
 11 O    -0.00000    0.18546    0.33386
 12 O    -0.00000    0.02680   -0.03154
 13 Mn    0.00000   -0.03618    0.00723
 14 Mn   -0.00000    0.01552    0.02002
 15 O    -0.00633    0.00233   -0.00265
 16 O     0.00633    0.00233   -0.00265
 17 O    -0.00000    0.04168    0.02078
 18 O    -0.00000    0.01211    0.00357
 19 Mn   -0.00000    0.02129    0.04437
 20 Mn    0.00000   -0.02927   -0.37226
 21 O    -0.02294    0.12716    0.11556
 22 O     0.02294    0.12716    0.11556
 23 O    -0.00000    0.00963   -0.04144
 24 O     0.00000   -0.01274    1.68777
 25 Mn   -0.00000    0.02706   -2.49767
 26 Mn    0.00000   -0.00081    2.76721
 27 O    -0.92369   -0.00065   -1.01930
 28 O     0.92369   -0.00065   -1.01930
 29 O    -0.00000    0.00925    0.40123
 30 O    -0.00000    0.04795   -0.69425
 31 Mn    0.00000   -0.01102    0.29961
 32 Mn    0.00000   -0.09022   -0.31228
 33 O     0.02685    0.01695   -0.04658
 34 O    -0.02685    0.01695   -0.04658
 35 O     0.00000   -0.27497    0.32013
 36 O     0.00000    0.00195    0.04886
 37 Mn   -0.00000    0.03279   -0.04799
 38 Mn   -0.00000    0.01293    0.01652
 39 O    -0.02700   -0.00666    0.01109
 40 O     0.02700   -0.00666    0.01109
 41 O     0.00000   -0.00923   -0.01939
 42 O     0.00000   -0.01694    0.00668
 43 Mn    0.00000   -0.02188   -0.00822
 44 Mn   -0.00000    0.11290    0.06795
 45 O     0.05174   -0.16340   -0.20257
 46 O    -0.05174   -0.16340   -0.20257
 47 O    -0.00000    0.06087    0.02917
 48 O    -0.00000    0.01048    1.66479
 49 Mn   -0.00000    0.01205   -2.39855
 50 Mn   -0.00000    0.00125    2.74480
 51 O    -0.91843    0.00246   -1.01713
 52 O     0.91843    0.00246   -1.01713
 53 O    -0.00000    0.00664    0.46668
 54 O     0.00000   -0.01225   -0.63468
 55 Mn    0.00000   -0.15559    0.23849
 56 Mn   -0.00000    0.03990   -0.09147
 57 O    -0.02433    0.03562    0.04261
 58 O     0.02433    0.03562    0.04261
 59 O    -0.00000    0.07809    0.35249
 60 O     0.00000   -0.02785    0.03225
 61 Mn    0.00000   -0.00815   -0.04232
 62 Mn    0.00000   -0.01009   -0.00107
 63 O     0.00439   -0.00530    0.00782
 64 O    -0.00439   -0.00530    0.00782
 65 O    -0.00000    0.01101   -0.03034
 66 O    -0.00000    0.01603   -0.02088
 67 Mn    0.00000   -0.00067    0.02376
 68 Mn    0.00000   -0.06886    0.07844
 69 O     0.01615    0.00608   -0.02965
 70 O    -0.01615    0.00608   -0.02965
 71 O     0.00000   -0.01937   -0.07616
 72 N     0.00000   -0.32595    0.35772
 73 N    -0.00000    0.33291    0.41283

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    2.312421   23.500093    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.416158   23.528004    ( 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  02:57:36  -3.45   +inf  -566.077363    3      1      
iter:   2  03:00:01  -0.98  -2.09  -725.145659    34     1      
iter:   3  03:02:27  -2.04  -1.13  -596.384337    3      1      
iter:   4  03:04:54  -1.94  -1.52  -569.802712    3      1      
iter:   5  03:07:18  -2.14  -1.89  -565.923851    4      1      
iter:   6  03:09:42  -2.37  -2.12  -564.593126    3      1      
iter:   7  03:12:06  -2.33  -2.83  -565.698736    3      1      
iter:   8  03:14:32  -2.88  -2.13  -564.635456    3      1      
iter:   9  03:17:03  -3.19  -2.67  -564.563867    3      1      
iter:  10  03:19:29  -3.53  -2.86  -564.573054    3      1      
iter:  11  03:21:55  -3.67  -2.91  -564.585095    3      1      
iter:  12  03:24:19  -3.87  -2.88  -564.539998    3      1      
iter:  13  03:26:43  -4.15  -3.43  -564.536344    2      1      
iter:  14  03:29:07  -4.30  -3.53  -564.535532    2      1      
iter:  15  03:31:32  -4.60  -3.53  -564.539437    2      1      
iter:  16  03:33:57  -4.47  -3.41  -564.541886    3      1      
iter:  17  03:36:23  -4.77  -3.24  -564.535208    3      1      
iter:  18  03:38:46  -4.99  -3.69  -564.535003    2      1      
iter:  19  03:41:11  -5.26  -3.71  -564.536940    2      1      
iter:  20  03:43:36  -5.52  -3.54  -564.534027    2      1      
iter:  21  03:46:02  -5.31  -3.80  -564.534475    2      1      
iter:  22  03:48:27  -5.48  -3.53  -564.536022    2      1      
iter:  23  03:50:52  -5.90  -3.69  -564.534314    2      1      
iter:  24  03:53:14  -6.04  -3.82  -564.534178    2      1      
iter:  25  03:55:42  -5.80  -3.85  -564.533294    3      1      
iter:  26  03:58:08  -6.06  -3.85  -564.533812    2      1      
iter:  27  04:00:33  -6.18  -3.95  -564.533832    2      1      
iter:  28  04:02:55  -5.96  -3.97  -564.532125    2      1      
iter:  29  04:05:19  -6.12  -3.85  -564.533549    2      1      
iter:  30  04:07:43  -6.46  -3.98  -564.533170    2      1      
iter:  31  04:10:09  -6.34  -4.11  -564.534037    2      1      
iter:  32  04:12:31  -6.42  -3.77  -564.532926    2      1      
iter:  33  04:14:55  -6.74  -4.19  -564.532824    2      1      
iter:  34  04:17:20  -6.69  -4.14  -564.533081    2      1      
iter:  35  04:19:41  -6.19  -4.14  -564.532321    2      1      
iter:  36  04:22:05  -6.37  -3.84  -564.532619    2      1      
iter:  37  04:24:29  -6.36  -4.17  -564.532121    2      1      
iter:  38  04:26:54  -6.46  -3.95  -564.532837    2      1      
iter:  39  04:29:17  -6.85  -4.06  -564.532675    2      1      
iter:  40  04:31:41  -7.47  -4.29  -564.532482    2      1      

Converged after 40 iterations.

Dipole moment: (-45.164108, -26.986408, 0.133637) |e|*Ang

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

Kinetic:       +342.898922
Potential:     -466.975966
External:        +0.000000
XC:            -466.812225
Entropy (-ST):   -2.955321
Local:          +27.834447
--------------------------
Free energy:   -566.010143
Extrapolated:  -564.532482

Fermi level: -5.89537

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94565    0.13847
  0   328     -5.89713    0.11209
  0   329     -5.89285    0.10971
  0   330     -5.88474    0.10521

  1   327     -5.94906    0.28049
  1   328     -5.93423    0.26487
  1   329     -5.92968    0.25998
  1   330     -5.91251    0.24123



Forces in eV/Ang:
  0 O    -0.00000    0.00677    1.72524
  1 Mn    0.00000   -0.04507   -2.46497
  2 Mn    0.00000   -0.00073    2.76984
  3 O    -0.91832   -0.00233   -1.01944
  4 O     0.91832   -0.00233   -1.01944
  5 O     0.00000   -0.00411    0.35067
  6 O     0.00000   -0.03421   -0.70242
  7 Mn   -0.00000    0.16696    0.25001
  8 Mn   -0.00000    0.01682   -0.64814
  9 O     0.02792   -0.05142   -0.01742
 10 O    -0.02792   -0.05142   -0.01742
 11 O    -0.00000    0.18563    0.33400
 12 O    -0.00000    0.02695   -0.03043
 13 Mn    0.00000   -0.03609    0.00675
 14 Mn   -0.00000    0.01832    0.02127
 15 O    -0.00682    0.00295   -0.00253
 16 O     0.00682    0.00295   -0.00253
 17 O    -0.00000    0.04287    0.02263
 18 O    -0.00000    0.01160    0.00406
 19 Mn   -0.00000    0.02073    0.04770
 20 Mn    0.00000   -0.03059   -0.36623
 21 O    -0.02519    0.12690    0.11989
 22 O     0.02519    0.12690    0.11989
 23 O    -0.00000    0.01142   -0.03123
 24 O     0.00000   -0.01312    1.68870
 25 Mn   -0.00000    0.02759   -2.49634
 26 Mn    0.00000   -0.00025    2.76446
 27 O    -0.92268   -0.00043   -1.01992
 28 O     0.92268   -0.00043   -1.01992
 29 O    -0.00000    0.00911    0.40141
 30 O    -0.00000    0.04762   -0.69167
 31 Mn    0.00000   -0.01144    0.30071
 32 Mn    0.00000   -0.09151   -0.31230
 33 O     0.02831    0.01659   -0.04640
 34 O    -0.02831    0.01659   -0.04640
 35 O     0.00000   -0.27561    0.32018
 36 O     0.00000    0.00163    0.04997
 37 Mn   -0.00000    0.03198   -0.04831
 38 Mn   -0.00000    0.01013    0.01721
 39 O    -0.02826   -0.00671    0.01132
 40 O     0.02826   -0.00671    0.01132
 41 O     0.00000   -0.01178   -0.01667
 42 O     0.00000   -0.01691    0.00719
 43 Mn    0.00000   -0.02183   -0.00365
 44 Mn   -0.00000    0.11435    0.07173
 45 O     0.04716   -0.16153   -0.19219
 46 O    -0.04716   -0.16153   -0.19219
 47 O    -0.00000    0.05922    0.04004
 48 O    -0.00000    0.00980    1.66661
 49 Mn   -0.00000    0.01158   -2.39654
 50 Mn   -0.00000    0.00091    2.74195
 51 O    -0.91763    0.00270   -1.01786
 52 O     0.91763    0.00270   -1.01786
 53 O    -0.00000    0.00617    0.46648
 54 O     0.00000   -0.01215   -0.63250
 55 Mn    0.00000   -0.15637    0.23921
 56 Mn   -0.00000    0.04057   -0.09138
 57 O    -0.02300    0.03521    0.04279
 58 O     0.02300    0.03521    0.04279
 59 O    -0.00000    0.07857    0.35273
 60 O     0.00000   -0.02764    0.03286
 61 Mn    0.00000   -0.00725   -0.04139
 62 Mn    0.00000   -0.00990   -0.00149
 63 O     0.00379   -0.00574    0.00786
 64 O    -0.00379   -0.00574    0.00786
 65 O    -0.00000    0.01177   -0.02636
 66 O    -0.00000    0.01574   -0.01878
 67 Mn    0.00000    0.00000    0.02755
 68 Mn    0.00000   -0.06912    0.08019
 69 O     0.01349    0.00461   -0.02501
 70 O    -0.01349    0.00461   -0.02501
 71 O     0.00000   -0.01971   -0.07458
 72 N     0.00000   -0.04049    0.38352
 73 N    -0.00000    0.05360    0.41821

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    2.313995   23.499132    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.413322   23.527760    ( 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  05:41:38  -3.49   +inf  -565.671312    4      1      
iter:   2  05:44:03  -1.24  -2.14  -694.420970    3      1      
iter:   3  05:46:29  -2.06  -1.18  -586.425727    3      1      
iter:   4  05:48:54  -2.04  -1.58  -566.953656    3      1      
iter:   5  05:51:18  -2.32  -2.04  -565.229341    4      1      
iter:   6  05:53:42  -2.63  -2.32  -564.564269    4      1      
iter:   7  05:56:05  -2.67  -2.96  -564.980486    3      1      
iter:   8  05:58:31  -3.25  -2.32  -564.581148    3      1      
iter:   9  06:00:56  -3.55  -2.82  -564.554663    3      1      
iter:  10  06:03:22  -3.86  -2.93  -564.602643    3      1      
iter:  11  06:05:44  -3.99  -2.85  -564.549331    3      1      
iter:  12  06:08:09  -4.28  -3.10  -564.535378    3      1      
iter:  13  06:10:34  -4.44  -3.60  -564.533601    3      1      
iter:  14  06:13:00  -4.65  -3.71  -564.536107    2      1      
iter:  15  06:15:24  -4.88  -3.53  -564.541031    3      1      
iter:  16  06:17:47  -4.84  -3.27  -564.537052    3      1      
iter:  17  06:20:11  -4.92  -3.33  -564.533259    3      1      
iter:  18  06:22:36  -5.14  -3.69  -564.536685    3      1      
iter:  19  06:24:59  -5.49  -3.41  -564.537034    3      1      
iter:  20  06:27:23  -5.52  -3.40  -564.533635    3      1      
iter:  21  06:29:57  -5.19  -3.55  -564.533936    3      1      
iter:  22  06:32:22  -5.37  -3.60  -564.534021    3      1      
iter:  23  06:34:34  -5.69  -3.64  -564.534477    2      1      
iter:  24  06:36:59  -5.84  -3.52  -564.532324    3      1      
iter:  25  06:39:24  -6.05  -3.79  -564.532824    2      1      
iter:  26  06:41:48  -6.33  -3.73  -564.532645    2      1      
iter:  27  06:44:12  -5.55  -3.74  -564.534145    2      1      
iter:  28  06:46:38  -5.52  -3.46  -564.533440    3      1      
iter:  29  06:49:01  -5.69  -3.61  -564.531963    2      1      
iter:  30  06:51:27  -5.25  -3.66  -564.532617    2      1      
iter:  31  06:53:53  -5.50  -3.59  -564.530442    3      1      
iter:  32  06:56:16  -5.55  -3.83  -564.533547    2      1      
iter:  33  06:58:39  -5.60  -3.57  -564.530631    3      1      
iter:  34  07:01:04  -5.87  -3.90  -564.530080    2      1      
iter:  35  07:03:28  -6.47  -4.09  -564.530917    2      1      
iter:  36  07:05:52  -6.34  -3.98  -564.530398    2      1      
iter:  37  07:08:15  -6.69  -4.18  -564.530563    2      1      
iter:  38  07:10:38  -6.72  -4.25  -564.530217    2      1      
iter:  39  07:13:02  -6.83  -4.20  -564.530528    2      1      
iter:  40  07:15:25  -6.70  -4.21  -564.530379    2      1      
iter:  41  07:17:49  -6.27  -4.41  -564.530363    2      1      
iter:  42  07:20:14  -6.39  -3.66  -564.530253    2      1      
iter:  43  07:22:37  -6.81  -4.44  -564.530251    2      1      
iter:  44  07:25:00  -6.91  -4.50  -564.530538    2      1      
iter:  45  07:27:25  -7.18  -4.32  -564.530191    2      1      
iter:  46  07:29:49  -7.49  -4.55  -564.530270    2      1      

Converged after 46 iterations.

Dipole moment: (-45.163695, -26.984293, 0.127960) |e|*Ang

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

Kinetic:       +343.390303
Potential:     -467.336162
External:        +0.000000
XC:            -466.946180
Entropy (-ST):   -2.955896
Local:          +27.839718
--------------------------
Free energy:   -566.008218
Extrapolated:  -564.530270

Fermi level: -5.89991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95032    0.13854
  0   328     -5.90170    0.11211
  0   329     -5.89746    0.10975
  0   330     -5.88934    0.10525

  1   327     -5.95367    0.28056
  1   328     -5.93882    0.26493
  1   329     -5.93438    0.26015
  1   330     -5.91734    0.24154



Forces in eV/Ang:
  0 O    -0.00000    0.00637    1.72664
  1 Mn    0.00000   -0.04492   -2.46266
  2 Mn    0.00000   -0.00035    2.77284
  3 O    -0.91837   -0.00207   -1.01857
  4 O     0.91837   -0.00207   -1.01857
  5 O     0.00000   -0.00444    0.35150
  6 O     0.00000   -0.03437   -0.70389
  7 Mn   -0.00000    0.16653    0.24984
  8 Mn   -0.00000    0.01612   -0.64812
  9 O     0.02742   -0.05190   -0.01752
 10 O    -0.02742   -0.05190   -0.01752
 11 O    -0.00000    0.18536    0.33378
 12 O    -0.00000    0.02678   -0.03131
 13 Mn    0.00000   -0.03588    0.00704
 14 Mn   -0.00000    0.01672    0.02080
 15 O    -0.00712    0.00198   -0.00285
 16 O     0.00712    0.00198   -0.00285
 17 O    -0.00000    0.04153    0.02232
 18 O    -0.00000    0.01185    0.00300
 19 Mn   -0.00000    0.02137    0.04639
 20 Mn    0.00000   -0.03159   -0.37585
 21 O    -0.02392    0.12681    0.11489
 22 O     0.02392    0.12681    0.11489
 23 O    -0.00000    0.00881   -0.04404
 24 O     0.00000   -0.01297    1.69002
 25 Mn   -0.00000    0.02746   -2.49346
 26 Mn    0.00000   -0.00072    2.76721
 27 O    -0.92289   -0.00049   -1.01902
 28 O     0.92289   -0.00049   -1.01902
 29 O    -0.00000    0.00910    0.40262
 30 O    -0.00000    0.04789   -0.69314
 31 Mn    0.00000   -0.01144    0.30036
 32 Mn    0.00000   -0.09087   -0.31202
 33 O     0.02784    0.01665   -0.04646
 34 O    -0.02784    0.01665   -0.04646
 35 O     0.00000   -0.27518    0.32003
 36 O     0.00000    0.00184    0.04926
 37 Mn   -0.00000    0.03220   -0.04802
 38 Mn   -0.00000    0.01181    0.01698
 39 O    -0.02755   -0.00690    0.01073
 40 O     0.02755   -0.00690    0.01073
 41 O     0.00000   -0.00975   -0.01804
 42 O     0.00000   -0.01699    0.00626
 43 Mn    0.00000   -0.02187   -0.00919
 44 Mn   -0.00000    0.11452    0.06335
 45 O     0.05179   -0.16278   -0.20504
 46 O    -0.05179   -0.16278   -0.20504
 47 O    -0.00000    0.06181    0.02673
 48 O    -0.00000    0.01003    1.66726
 49 Mn   -0.00000    0.01151   -2.39385
 50 Mn   -0.00000    0.00103    2.74480
 51 O    -0.91775    0.00248   -1.01692
 52 O     0.91775    0.00248   -1.01692
 53 O    -0.00000    0.00655    0.46806
 54 O     0.00000   -0.01221   -0.63354
 55 Mn    0.00000   -0.15598    0.23888
 56 Mn   -0.00000    0.04052   -0.09117
 57 O    -0.02351    0.03563    0.04260
 58 O     0.02351    0.03563    0.04260
 59 O    -0.00000    0.07836    0.35230
 60 O     0.00000   -0.02773    0.03267
 61 Mn    0.00000   -0.00762   -0.04168
 62 Mn    0.00000   -0.00948   -0.00125
 63 O     0.00334   -0.00495    0.00760
 64 O    -0.00334   -0.00495    0.00760
 65 O    -0.00000    0.01123   -0.02902
 66 O    -0.00000    0.01596   -0.02045
 67 Mn    0.00000   -0.00053    0.02610
 68 Mn    0.00000   -0.06840    0.07695
 69 O     0.01479    0.00603   -0.02996
 70 O    -0.01479    0.00603   -0.02996
 71 O     0.00000   -0.01954   -0.07752
 72 N     0.00000   -0.62102    0.34979
 73 N    -0.00000    0.62766    0.42391

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    2.304178   23.497876    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.421919   23.527969    ( 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  08:14:19  -2.75   +inf  -565.206783    36     1      
iter:   2  08:16:42  -1.77  -2.27  -620.870743    34     1      
iter:   3  08:19:07  -2.08  -1.42  -569.199643    3      1      
iter:   4  08:21:32  -2.36  -1.91  -565.063999    37     1      
iter:   5  08:24:01  -2.79  -2.30  -564.686058    3      1      
iter:   6  08:26:24  -3.27  -2.59  -564.580757    2      1      
iter:   7  08:28:50  -3.72  -2.82  -564.543343    3      1      
iter:   8  08:31:15  -3.91  -3.14  -564.564822    3      1      
iter:   9  08:33:43  -4.07  -2.86  -564.535385    3      1      
iter:  10  08:36:07  -4.12  -3.31  -564.598336    3      1      
iter:  11  08:38:32  -4.08  -2.77  -564.589733    3      1      
iter:  12  08:40:57  -4.18  -2.76  -564.570183    3      1      
iter:  13  08:43:26  -4.00  -2.77  -564.571928    2      1      
iter:  14  08:45:50  -4.11  -2.92  -564.554349    3      1      
iter:  15  08:48:15  -4.45  -3.00  -564.538067    3      1      
iter:  16  08:50:41  -4.24  -3.07  -564.539544    3      1      
iter:  17  08:53:09  -4.62  -3.02  -564.528390    3      1      
iter:  18  08:55:32  -5.16  -3.30  -564.526051    2      1      
iter:  19  08:57:58  -5.36  -3.43  -564.526148    2      1      
iter:  20  09:00:23  -5.14  -3.40  -564.529872    2      1      
iter:  21  09:02:50  -4.43  -3.17  -564.613488    2      1      
iter:  22  09:05:13  -4.33  -2.71  -564.526343    3      1      
iter:  23  09:07:39  -4.46  -3.23  -564.529648    3      1      
iter:  24  09:10:04  -4.52  -3.20  -564.534125    3      1      
iter:  25  09:12:29  -4.61  -3.08  -564.536924    3      1      
iter:  26  09:14:54  -5.18  -3.11  -564.522470    3      1      
iter:  27  09:17:17  -4.98  -3.47  -564.522610    2      1      
iter:  28  09:19:43  -4.82  -3.42  -564.536173    2      1      
iter:  29  09:22:06  -4.94  -3.22  -564.523885    3      1      
iter:  30  09:24:32  -4.93  -3.26  -564.526473    3      1      
iter:  31  09:26:57  -4.48  -3.29  -564.543217    3      1      
iter:  32  09:29:23  -4.53  -3.04  -564.525007    3      1      
iter:  33  09:31:47  -4.88  -3.19  -564.520765    3      1      
iter:  34  09:34:13  -4.86  -3.50  -564.518837    3      1      
iter:  35  09:36:37  -4.70  -3.47  -564.534405    2      1      
iter:  36  09:39:03  -5.01  -3.17  -564.518189    2      1      
iter:  37  09:41:28  -5.42  -3.66  -564.518145    3      1      
iter:  38  09:43:54  -5.35  -4.00  -564.519455    2      1      
iter:  39  09:46:18  -5.75  -3.68  -564.517994    2      1      
iter:  40  09:48:44  -5.81  -4.11  -564.518815    2      1      
iter:  41  09:51:09  -5.80  -3.95  -564.517780    2      1      
iter:  42  09:53:35  -5.65  -3.98  -564.519648    2      1      
iter:  43  09:56:00  -5.73  -3.72  -564.518268    3      1      
iter:  44  09:58:25  -5.77  -3.78  -564.519235    3      1      
iter:  45  10:00:51  -5.86  -3.49  -564.518468    2      1      
iter:  46  10:03:17  -6.34  -4.01  -564.517910    2      1      
iter:  47  10:05:42  -6.68  -4.23  -564.518132    2      1      
iter:  48  10:08:07  -6.63  -4.30  -564.517845    2      1      
iter:  49  10:10:32  -6.27  -4.27  -564.518682    2      1      
iter:  50  10:12:57  -6.29  -3.95  -564.518756    2      1      
iter:  51  10:15:22  -6.18  -3.87  -564.517919    2      1      
iter:  52  10:17:47  -6.38  -3.77  -564.518325    2      1      
iter:  53  10:20:11  -6.76  -4.21  -564.517862    2      1      
iter:  54  10:22:34  -7.28  -4.47  -564.518021    2      1      
iter:  55  10:24:56  -7.20  -4.59  -564.517893    2      1      
iter:  56  10:27:19  -7.23  -4.40  -564.517834    2      1      
iter:  57  10:29:42  -6.87  -4.31  -564.518672    2      1      
iter:  58  10:32:09  -6.90  -3.96  -564.517960    2      1      
iter:  59  10:34:31  -6.85  -4.32  -564.518201    2      1      
iter:  60  10:36:56  -7.18  -4.40  -564.517885    2      1      
iter:  61  10:39:29  -7.39  -4.50  -564.518010    2      1      
iter:  62  10:42:01  -7.78  -4.54  -564.518066    2      1      

Converged after 62 iterations.

Dipole moment: (-45.163745, -26.986955, 0.131115) |e|*Ang

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

Kinetic:       +340.409166
Potential:     -464.951214
External:        +0.000000
XC:            -466.332323
Entropy (-ST):   -2.955703
Local:          +27.834158
--------------------------
Free energy:   -565.995917
Extrapolated:  -564.518066

Fermi level: -5.89734

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94777    0.13855
  0   328     -5.89922    0.11215
  0   329     -5.89494    0.10978
  0   330     -5.88688    0.10531

  1   327     -5.95125    0.28071
  1   328     -5.93629    0.26496
  1   329     -5.93160    0.25991
  1   330     -5.91456    0.24131



Forces in eV/Ang:
  0 O    -0.00000    0.00651    1.72367
  1 Mn    0.00000   -0.04487   -2.46592
  2 Mn    0.00000   -0.00010    2.77300
  3 O    -0.91777   -0.00193   -1.01800
  4 O     0.91777   -0.00193   -1.01800
  5 O     0.00000   -0.00428    0.35099
  6 O     0.00000   -0.03437   -0.70243
  7 Mn   -0.00000    0.16635    0.24980
  8 Mn   -0.00000    0.01600   -0.64785
  9 O     0.02688   -0.05185   -0.01719
 10 O    -0.02688   -0.05185   -0.01719
 11 O    -0.00000    0.18538    0.33394
 12 O    -0.00000    0.02662   -0.03196
 13 Mn    0.00000   -0.03639    0.00730
 14 Mn   -0.00000    0.01619    0.02050
 15 O    -0.00667    0.00182   -0.00262
 16 O     0.00667    0.00182   -0.00262
 17 O    -0.00000    0.04321    0.01904
 18 O    -0.00000    0.01221    0.00228
 19 Mn   -0.00000    0.02179    0.04925
 20 Mn    0.00000   -0.02838   -0.35760
 21 O    -0.02310    0.12752    0.11644
 22 O     0.02310    0.12752    0.11644
 23 O    -0.00000    0.01044   -0.03359
 24 O     0.00000   -0.01301    1.68697
 25 Mn   -0.00000    0.02748   -2.49692
 26 Mn    0.00000   -0.00087    2.76741
 27 O    -0.92231   -0.00039   -1.01845
 28 O     0.92231   -0.00039   -1.01845
 29 O    -0.00000    0.00893    0.40206
 30 O    -0.00000    0.04795   -0.69177
 31 Mn    0.00000   -0.01149    0.30027
 32 Mn    0.00000   -0.09095   -0.31182
 33 O     0.02721    0.01664   -0.04618
 34 O    -0.02721    0.01664   -0.04618
 35 O     0.00000   -0.27518    0.32014
 36 O    -0.00000    0.00207    0.04867
 37 Mn   -0.00000    0.03203   -0.04904
 38 Mn   -0.00000    0.01252    0.01663
 39 O    -0.02703   -0.00693    0.01110
 40 O     0.02703   -0.00693    0.01110
 41 O     0.00000   -0.01077   -0.02058
 42 O     0.00000   -0.01726    0.00566
 43 Mn    0.00000   -0.02211    0.00142
 44 Mn   -0.00000    0.11075    0.08055
 45 O     0.04944   -0.16233   -0.19661
 46 O    -0.04944   -0.16233   -0.19661
 47 O    -0.00000    0.05997    0.03749
 48 O    -0.00000    0.00992    1.66422
 49 Mn   -0.00000    0.01139   -2.39747
 50 Mn   -0.00000    0.00092    2.74503
 51 O    -0.91713    0.00225   -1.01637
 52 O     0.91713    0.00225   -1.01637
 53 O    -0.00000    0.00653    0.46746
 54 O     0.00000   -0.01227   -0.63185
 55 Mn    0.00000   -0.15575    0.23874
 56 Mn   -0.00000    0.04073   -0.09094
 57 O    -0.02409    0.03559    0.04292
 58 O     0.02409    0.03559    0.04292
 59 O    -0.00000    0.07831    0.35229
 60 O     0.00000   -0.02782    0.03112
 61 Mn    0.00000   -0.00686   -0.04141
 62 Mn    0.00000   -0.00953   -0.00122
 63 O     0.00366   -0.00485    0.00775
 64 O    -0.00366   -0.00485    0.00775
 65 O    -0.00000    0.01117   -0.02869
 66 O    -0.00000    0.01609   -0.02129
 67 Mn    0.00000   -0.00094    0.02887
 68 Mn    0.00000   -0.06800    0.08051
 69 O     0.01569    0.00546   -0.02794
 70 O    -0.01569    0.00546   -0.02794
 71 O     0.00000   -0.01944   -0.07031
 72 N    -0.00000    1.86974    0.47421
 73 N     0.00000   -1.87258    0.37339

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    2.307809   23.495959    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.415502   23.527459    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:29:50  -3.10   +inf  -566.724665    4      1      
iter:   2  11:32:19  -0.68  -2.00  -777.951001    33     1      
iter:   3  11:34:46  -1.89  -1.10  -613.862309    3      1      
iter:   4  11:37:12  -1.86  -1.44  -570.552391    3      1      
iter:   5  11:39:40  -2.12  -1.85  -565.659671    3      1      
iter:   6  11:42:04  -2.35  -2.20  -564.766864    4      1      
iter:   7  11:44:30  -2.17  -2.52  -569.217240    3      1      
iter:   8  11:46:57  -2.77  -1.85  -564.886750    4      1      
iter:   9  11:49:21  -3.22  -2.41  -564.595901    3      1      
iter:  10  11:51:49  -3.53  -2.74  -564.576731    2      1      
iter:  11  11:54:15  -3.77  -2.91  -564.605811    3      1      
iter:  12  11:56:41  -3.94  -2.77  -564.554846    3      1      
iter:  13  11:59:09  -4.21  -3.08  -564.541732    3      1      
iter:  14  12:01:34  -4.41  -3.20  -564.542521    3      1      
iter:  15  12:04:01  -4.69  -3.22  -564.554867    3      1      
iter:  16  12:06:29  -4.76  -3.08  -564.547865    3      1      
iter:  17  12:08:53  -4.91  -3.13  -564.536801    3      1      
iter:  18  12:11:18  -4.77  -3.44  -564.554101    3      1      
iter:  19  12:13:45  -4.58  -3.03  -564.549174    3      1      
iter:  20  12:16:09  -4.50  -3.13  -564.539827    3      1      
iter:  21  12:18:36  -4.40  -3.20  -564.546919    3      1      
iter:  22  12:21:01  -4.74  -3.09  -564.537551    2      1      
iter:  23  12:23:27  -4.98  -3.41  -564.539833    3      1      
iter:  24  12:25:55  -4.70  -3.24  -564.540029    3      1      
iter:  25  12:28:20  -4.79  -3.11  -564.541849    2      1      
iter:  26  12:30:48  -5.04  -3.24  -564.537045    3      1      
iter:  27  12:33:14  -4.99  -3.33  -564.534305    2      1      
iter:  28  12:35:39  -5.45  -3.49  -564.534822    2      1      
iter:  29  12:38:04  -5.90  -3.47  -564.533100    2      1      
iter:  30  12:40:29  -5.24  -3.62  -564.531416    3      1      
iter:  31  12:42:52  -5.47  -3.45  -564.536092    2      1      
iter:  32  12:45:16  -5.07  -3.34  -564.536747    3      1      
iter:  33  12:47:41  -5.10  -3.34  -564.532678    3      1      
iter:  34  12:50:07  -5.35  -3.53  -564.532733    3      1      
iter:  35  12:52:32  -5.40  -3.62  -564.532030    3      1      
iter:  36  12:54:59  -5.76  -3.62  -564.532895    2      1      
iter:  37  12:57:25  -5.85  -3.50  -564.529873    2      1      
iter:  38  12:59:51  -5.11  -3.64  -564.536544    3      1      
iter:  39  13:02:18  -5.22  -3.37  -564.532859    3      1      
iter:  40  13:04:43  -5.81  -3.52  -564.532131    2      1      
iter:  41  13:07:10  -5.96  -3.60  -564.532062    2      1      
iter:  42  13:09:38  -5.58  -3.58  -564.531785    2      1      
iter:  43  13:12:01  -5.61  -3.64  -564.531168    2      1      
iter:  44  13:14:27  -5.54  -3.66  -564.532010    2      1      
iter:  45  13:16:52  -5.10  -3.66  -564.537017    2      1      
iter:  46  13:19:18  -5.21  -3.13  -564.530931    2      1      
iter:  47  13:21:41  -5.87  -3.65  -564.529984    2      1      
iter:  48  13:24:07  -6.10  -3.98  -564.530056    2      1      
iter:  49  13:26:33  -6.53  -3.88  -564.529959    2      1      
iter:  50  13:28:57  -6.60  -3.99  -564.529881    2      1      
iter:  51  13:31:23  -6.23  -3.91  -564.528756    2      1      
iter:  52  13:33:48  -5.90  -3.76  -564.529908    3      1      
iter:  53  13:36:14  -6.17  -3.76  -564.530132    2      1      
iter:  54  13:38:41  -6.41  -3.91  -564.529804    2      1      
iter:  55  13:41:04  -6.66  -4.05  -564.529661    2      1      
iter:  56  13:43:29  -6.93  -4.04  -564.529679    2      1      
iter:  57  13:45:51  -6.73  -4.17  -564.529969    2      1      
iter:  58  13:48:14  -6.55  -4.02  -564.529642    2      1      
iter:  59  13:50:38  -5.85  -3.98  -564.530122    2      1      
iter:  60  13:53:00  -5.81  -3.41  -564.529277    2      1      
iter:  61  13:55:21  -6.20  -4.13  -564.529479    2      1      
iter:  62  13:57:38  -6.73  -4.23  -564.529353    2      1      
iter:  63  13:59:56  -7.18  -4.31  -564.529217    2      1      
iter:  64  14:02:15  -7.44  -4.49  -564.529223    2      1      

Converged after 64 iterations.

Dipole moment: (-45.163826, -26.984021, 0.125933) |e|*Ang

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

Kinetic:       +342.028862
Potential:     -466.246340
External:        +0.000000
XC:            -466.671980
Entropy (-ST):   -2.955808
Local:          +27.838138
--------------------------
Free energy:   -566.007128
Extrapolated:  -564.529223

Fermi level: -5.90175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95239    0.13866
  0   328     -5.90331    0.11198
  0   329     -5.89925    0.10972
  0   330     -5.89108    0.10519

  1   327     -5.95545    0.28049
  1   328     -5.94058    0.26483
  1   329     -5.93631    0.26024
  1   330     -5.91912    0.24147



Forces in eV/Ang:
  0 O    -0.00000    0.00708    1.72608
  1 Mn    0.00000   -0.04514   -2.46263
  2 Mn   -0.00000    0.00038    2.77254
  3 O    -0.91802   -0.00200   -1.01879
  4 O     0.91802   -0.00200   -1.01879
  5 O     0.00000   -0.00401    0.35057
  6 O     0.00000   -0.03424   -0.70350
  7 Mn   -0.00000    0.16652    0.24976
  8 Mn   -0.00000    0.01599   -0.64754
  9 O     0.02680   -0.05177   -0.01711
 10 O    -0.02680   -0.05177   -0.01711
 11 O    -0.00000    0.18528    0.33462
 12 O    -0.00000    0.02671   -0.03088
 13 Mn    0.00000   -0.03524    0.00759
 14 Mn   -0.00000    0.01632    0.02211
 15 O    -0.00671    0.00145   -0.00244
 16 O     0.00671    0.00145   -0.00244
 17 O    -0.00000    0.04204    0.02193
 18 O    -0.00000    0.01170    0.00245
 19 Mn   -0.00000    0.02148    0.04660
 20 Mn    0.00000   -0.03177   -0.37387
 21 O    -0.02416    0.12668    0.11685
 22 O     0.02416    0.12668    0.11685
 23 O    -0.00000    0.00927   -0.04375
 24 O     0.00000   -0.01276    1.68925
 25 Mn   -0.00000    0.02828   -2.49470
 26 Mn    0.00000   -0.00075    2.76716
 27 O    -0.92260    0.00007   -1.01929
 28 O     0.92260    0.00007   -1.01929
 29 O    -0.00000    0.00907    0.40152
 30 O    -0.00000    0.04785   -0.69335
 31 Mn    0.00000   -0.01156    0.30016
 32 Mn    0.00000   -0.09093   -0.31145
 33 O     0.02717    0.01659   -0.04619
 34 O    -0.02717    0.01659   -0.04619
 35 O     0.00000   -0.27523    0.32088
 36 O     0.00000    0.00195    0.04975
 37 Mn   -0.00000    0.03183   -0.04798
 38 Mn   -0.00000    0.01163    0.01797
 39 O    -0.02769   -0.00708    0.01124
 40 O     0.02769   -0.00708    0.01124
 41 O     0.00000   -0.01002   -0.01840
 42 O     0.00000   -0.01697    0.00616
 43 Mn    0.00000   -0.02206   -0.00853
 44 Mn   -0.00000    0.11345    0.06273
 45 O     0.05252   -0.16174   -0.20591
 46 O    -0.05252   -0.16174   -0.20591
 47 O    -0.00000    0.06093    0.02702
 48 O    -0.00000    0.00911    1.66663
 49 Mn   -0.00000    0.01090   -2.39555
 50 Mn   -0.00000    0.00032    2.74455
 51 O    -0.91738    0.00186   -1.01717
 52 O     0.91738    0.00186   -1.01717
 53 O    -0.00000    0.00613    0.46700
 54 O     0.00000   -0.01232   -0.63302
 55 Mn    0.00000   -0.15584    0.23867
 56 Mn   -0.00000    0.04070   -0.09062
 57 O    -0.02412    0.03556    0.04292
 58 O     0.02412    0.03556    0.04292
 59 O    -0.00000    0.07846    0.35314
 60 O     0.00000   -0.02781    0.03296
 61 Mn    0.00000   -0.00766   -0.04190
 62 Mn    0.00000   -0.00801   -0.00048
 63 O     0.00359   -0.00468    0.00797
 64 O    -0.00359   -0.00468    0.00797
 65 O    -0.00000    0.01124   -0.02829
 66 O    -0.00000    0.01623   -0.02040
 67 Mn    0.00000   -0.00078    0.02521
 68 Mn    0.00000   -0.06774    0.07623
 69 O     0.01435    0.00561   -0.02762
 70 O    -0.01435    0.00561   -0.02762
 71 O     0.00000   -0.01904   -0.07828
 72 N    -0.00000    0.59551    0.39865
 73 N     0.00000   -0.55492    0.38883

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    2.299245   23.494540    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.423398   23.527486    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:56:39  -2.85   +inf  -565.297510    34     1      
iter:   2  14:59:04  -1.63  -2.23  -637.653572    36     1      
iter:   3  15:01:30  -2.03  -1.35  -570.087300    4      1      
iter:   4  15:03:56  -2.35  -1.91  -564.832014    38     1      
iter:   5  15:06:21  -2.65  -2.41  -565.045824    3      1      
iter:   6  15:08:49  -3.04  -2.33  -564.598441    3      1      
iter:   7  15:11:14  -3.57  -2.71  -564.521526    3      1      
iter:   8  15:13:39  -3.80  -3.20  -564.521512    2      1      
iter:   9  15:16:06  -4.03  -3.14  -564.516435    3      1      
iter:  10  15:18:31  -4.12  -3.33  -564.572770    3      1      
iter:  11  15:20:58  -3.96  -2.80  -564.533635    2      1      
iter:  12  15:23:23  -4.17  -3.00  -564.512925    2      1      
iter:  13  15:25:49  -4.17  -3.24  -564.601691    2      1      
iter:  14  15:28:14  -4.38  -2.63  -564.523438    3      1      
iter:  15  15:30:37  -4.68  -3.03  -564.518143    3      1      
iter:  16  15:33:03  -3.92  -3.01  -564.630523    3      1      
iter:  17  15:35:26  -4.04  -2.69  -564.508071    3      1      
iter:  18  15:37:50  -4.62  -3.26  -564.509554    2      1      
iter:  19  15:40:15  -4.32  -3.18  -564.525213    3      1      
iter:  20  15:42:41  -4.44  -3.10  -564.510313    3      1      
iter:  21  15:45:03  -5.01  -3.15  -564.505006    3      1      
iter:  22  15:47:28  -4.84  -3.43  -564.504820    2      1      
iter:  23  15:49:54  -5.08  -3.48  -564.503859    2      1      
iter:  24  15:52:19  -5.22  -3.59  -564.503367    2      1      
iter:  25  15:54:43  -5.30  -3.75  -564.505105    3      1      
iter:  26  15:57:08  -5.39  -3.37  -564.506120    2      1      
iter:  27  15:59:34  -5.43  -3.46  -564.503061    3      1      
iter:  28  16:01:59  -5.58  -3.79  -564.502200    2      1      
iter:  29  16:04:22  -5.65  -3.59  -564.502712    3      1      
iter:  30  16:06:46  -5.97  -3.56  -564.502170    2      1      
iter:  31  16:09:12  -5.90  -3.82  -564.503012    2      1      
iter:  32  16:11:36  -5.94  -3.80  -564.501998    3      1      
iter:  33  16:13:59  -5.98  -3.70  -564.502327    2      1      
iter:  34  16:16:23  -5.85  -3.78  -564.503379    2      1      
iter:  35  16:18:49  -5.83  -3.78  -564.502712    1      1      
iter:  36  16:21:14  -6.00  -3.79  -564.501980    2      1      
iter:  37  16:23:37  -6.16  -3.90  -564.502333    3      1      
iter:  38  16:26:01  -6.30  -3.63  -564.502514    2      1      
iter:  39  16:28:26  -6.21  -3.87  -564.502053    2      1      
iter:  40  16:30:51  -6.27  -4.01  -564.501476    2      1      
iter:  41  16:33:14  -6.19  -3.86  -564.502037    2      1      
iter:  42  16:35:37  -6.11  -3.78  -564.502493    2      1      
iter:  43  16:38:01  -6.00  -3.91  -564.504291    2      1      
iter:  44  16:40:27  -6.05  -3.59  -564.501584    2      1      
iter:  45  16:42:50  -6.15  -3.91  -564.501816    2      1      
iter:  46  16:45:14  -6.50  -3.95  -564.502297    2      1      
iter:  47  16:47:38  -6.65  -4.04  -564.502010    2      1      
iter:  48  16:50:05  -6.43  -4.09  -564.501644    2      1      
iter:  49  16:52:28  -6.38  -3.82  -564.501716    3      1      
iter:  50  16:54:53  -6.38  -3.79  -564.502298    2      1      
iter:  51  16:57:16  -6.16  -3.99  -564.502449    2      1      
iter:  52  16:59:43  -6.31  -3.91  -564.501429    2      1      
iter:  53  17:02:05  -6.56  -4.06  -564.501625    2      1      
iter:  54  17:04:30  -6.66  -4.05  -564.502182    2      1      
iter:  55  17:06:55  -6.99  -4.08  -564.502034    2      1      
iter:  56  17:09:19  -6.86  -4.18  -564.501622    2      1      
iter:  57  17:11:40  -6.57  -4.20  -564.501677    2      1      
iter:  58  17:14:03  -6.59  -3.96  -564.502114    2      1      
iter:  59  17:16:27  -6.69  -4.11  -564.502053    2      1      
iter:  60  17:18:54  -6.63  -4.07  -564.501371    2      1      
iter:  61  17:21:16  -6.95  -4.05  -564.501521    2      1      
iter:  62  17:23:40  -7.15  -4.27  -564.501721    2      1      
iter:  63  17:26:05  -6.97  -4.36  -564.501934    2      1      
iter:  64  17:28:31  -7.03  -4.18  -564.501553    2      1      
iter:  65  17:30:53  -6.97  -4.34  -564.501602    2      1      
iter:  66  17:33:17  -6.72  -4.10  -564.502319    2      1      
iter:  67  17:35:41  -6.85  -4.04  -564.501811    2      1      
iter:  68  17:38:08  -7.15  -4.39  -564.501663    2      1      
iter:  69  17:40:31  -7.20  -4.41  -564.501519    2      1      
iter:  70  17:42:55  -7.44  -4.21  -564.501702    2      1      

Converged after 70 iterations.

Dipole moment: (-45.163794, -26.987849, 0.131737) |e|*Ang

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

Kinetic:       +339.416810
Potential:     -464.147682
External:        +0.000000
XC:            -466.126299
Entropy (-ST):   -2.955858
Local:          +27.833398
--------------------------
Free energy:   -565.979631
Extrapolated:  -564.501702

Fermi level: -5.89619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94720    0.13885
  0   328     -5.89772    0.11196
  0   329     -5.89345    0.10959
  0   330     -5.88499    0.10489

  1   327     -5.94898    0.27955
  1   328     -5.93486    0.26466
  1   329     -5.93080    0.26029
  1   330     -5.91352    0.24142



Forces in eV/Ang:
  0 O    -0.00000    0.00684    1.72408
  1 Mn    0.00000   -0.04401   -2.46278
  2 Mn   -0.00000    0.00022    2.77186
  3 O    -0.91687   -0.00143   -1.01772
  4 O     0.91687   -0.00143   -1.01772
  5 O     0.00000   -0.00398    0.35118
  6 O     0.00000   -0.03436   -0.70137
  7 Mn   -0.00000    0.16657    0.24945
  8 Mn   -0.00000    0.01640   -0.64716
  9 O     0.02631   -0.05165   -0.01703
 10 O    -0.02631   -0.05165   -0.01703
 11 O    -0.00000    0.18556    0.33409
 12 O    -0.00000    0.02688   -0.03155
 13 Mn    0.00000   -0.03607    0.00759
 14 Mn   -0.00000    0.01687    0.02253
 15 O    -0.00608    0.00215   -0.00163
 16 O     0.00608    0.00215   -0.00163
 17 O    -0.00000    0.04394    0.02106
 18 O    -0.00000    0.01270    0.00236
 19 Mn   -0.00000    0.02333    0.05740
 20 Mn    0.00000   -0.03053   -0.35855
 21 O    -0.02465    0.12753    0.12188
 22 O     0.02465    0.12753    0.12188
 23 O    -0.00000    0.01115   -0.02929
 24 O     0.00000   -0.01386    1.68753
 25 Mn   -0.00000    0.02702   -2.49445
 26 Mn    0.00000   -0.00161    2.76616
 27 O    -0.92138   -0.00070   -1.01811
 28 O     0.92138   -0.00070   -1.01811
 29 O    -0.00000    0.00843    0.40231
 30 O    -0.00000    0.04791   -0.69040
 31 Mn    0.00000   -0.01146    0.29997
 32 Mn    0.00000   -0.09122   -0.31108
 33 O     0.02665    0.01668   -0.04600
 34 O    -0.02665    0.01668   -0.04600
 35 O     0.00000   -0.27531    0.32031
 36 O    -0.00000    0.00207    0.04887
 37 Mn   -0.00000    0.03197   -0.04914
 38 Mn   -0.00000    0.01154    0.01876
 39 O    -0.02662   -0.00679    0.01203
 40 O     0.02662   -0.00679    0.01203
 41 O     0.00000   -0.01106   -0.01777
 42 O     0.00000   -0.01782    0.00552
 43 Mn    0.00000   -0.02227    0.00998
 44 Mn   -0.00000    0.11082    0.07762
 45 O     0.04772   -0.16049   -0.18959
 46 O    -0.04772   -0.16049   -0.18959
 47 O    -0.00000    0.05942    0.04238
 48 O    -0.00000    0.01043    1.66493
 49 Mn   -0.00000    0.01100   -2.39336
 50 Mn   -0.00000    0.00134    2.74369
 51 O    -0.91629    0.00207   -1.01608
 52 O     0.91629    0.00207   -1.01608
 53 O    -0.00000    0.00672    0.46756
 54 O     0.00000   -0.01226   -0.63038
 55 Mn    0.00000   -0.15600    0.23841
 56 Mn   -0.00000    0.04061   -0.08998
 57 O    -0.02470    0.03536    0.04314
 58 O     0.02470    0.03536    0.04314
 59 O    -0.00000    0.07826    0.35213
 60 O     0.00000   -0.02805    0.03085
 61 Mn    0.00000   -0.00723   -0.04175
 62 Mn    0.00000   -0.00931    0.00025
 63 O     0.00434   -0.00522    0.00872
 64 O    -0.00434   -0.00522    0.00872
 65 O    -0.00000    0.01113   -0.02507
 66 O    -0.00000    0.01574   -0.02035
 67 Mn    0.00000   -0.00200    0.03776
 68 Mn    0.00000   -0.06656    0.07847
 69 O     0.01346    0.00432   -0.02219
 70 O    -0.01346    0.00432   -0.02219
 71 O     0.00000   -0.01980   -0.06725
 72 N    -0.00000    2.62631    0.50397
 73 N     0.00000   -2.66113    0.35418

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    2.307019   23.493251    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.413496   23.527079    ( 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  18:16:12  -2.89   +inf  -564.761406    35     1      
iter:   2  18:18:36  -2.39  -2.50  -570.271074    33     1      
iter:   3  18:20:56  -2.67  -1.85  -566.301946    38     1      
iter:   4  18:23:18  -3.20  -2.04  -564.619273    3      1      
iter:   5  18:25:41  -3.59  -2.80  -564.582508    3      1      
iter:   6  18:28:05  -3.91  -2.86  -564.567057    3      1      
iter:   7  18:30:27  -4.12  -2.99  -564.553903    3      1      
iter:   8  18:32:51  -4.23  -3.25  -564.552287    3      1      
iter:   9  18:35:13  -4.82  -3.13  -564.544458    3      1      
iter:  10  18:37:38  -4.66  -3.20  -564.560311    2      1      
iter:  11  18:39:58  -4.63  -3.02  -564.546992    3      1      
iter:  12  18:42:21  -4.25  -3.23  -564.601160    3      1      
iter:  13  18:44:42  -4.09  -2.76  -564.540121    3      1      
iter:  14  18:47:07  -4.29  -3.24  -564.547845    3      1      
iter:  15  18:49:27  -4.41  -3.27  -564.558250    3      1      
iter:  16  18:51:50  -4.46  -3.00  -564.550139    3      1      
iter:  17  18:54:22  -4.75  -2.96  -564.542425    3      1      
iter:  18  18:56:51  -5.03  -3.19  -564.534873    3      1      
iter:  19  18:59:07  -4.91  -3.55  -564.536825    3      1      
iter:  20  19:01:31  -5.03  -3.30  -564.533833    2      1      
iter:  21  19:03:57  -5.36  -3.42  -564.534072    2      1      
iter:  22  19:06:24  -4.94  -3.46  -564.550340    3      1      
iter:  23  19:08:47  -4.99  -3.08  -564.531597    2      1      
iter:  24  19:11:12  -5.17  -3.44  -564.538231    3      1      
iter:  25  19:13:38  -5.60  -3.26  -564.533414    2      1      
iter:  26  19:16:02  -5.40  -3.46  -564.535575    2      1      
iter:  27  19:18:28  -5.56  -3.42  -564.533340    2      1      
iter:  28  19:20:53  -5.30  -3.46  -564.532463    3      1      
iter:  29  19:23:19  -5.30  -3.32  -564.543883    3      1      
iter:  30  19:25:46  -4.72  -3.12  -564.551175    3      1      
iter:  31  19:28:10  -4.71  -3.03  -564.532912    3      1      
iter:  32  19:30:37  -5.24  -3.56  -564.532311    2      1      
iter:  33  19:33:05  -5.80  -3.46  -564.532655    2      1      
iter:  34  19:35:28  -6.09  -3.51  -564.532906    2      1      
iter:  35  19:37:53  -5.90  -3.50  -564.530298    2      1      
iter:  36  19:40:19  -5.30  -3.55  -564.531367    3      1      
iter:  37  19:42:43  -5.21  -3.59  -564.530632    2      1      
iter:  38  19:45:08  -5.35  -3.56  -564.531964    3      1      
iter:  39  19:47:33  -5.11  -3.54  -564.532215    2      1      
iter:  40  19:49:59  -5.26  -3.35  -564.529199    3      1      
iter:  41  19:52:24  -5.57  -3.54  -564.531624    3      1      
iter:  42  19:54:47  -5.54  -3.57  -564.530129    2      1      
iter:  43  19:57:12  -5.76  -3.63  -564.530923    2      1      
iter:  44  19:59:37  -5.50  -3.59  -564.530185    2      1      
iter:  45  20:01:59  -5.58  -3.67  -564.530310    3      1      
iter:  46  20:04:21  -5.53  -3.66  -564.530955    3      1      
iter:  47  20:06:45  -5.36  -3.60  -564.528845    3      1      
iter:  48  20:09:08  -5.56  -3.45  -564.528833    2      1      
iter:  49  20:11:33  -5.51  -3.97  -564.530981    3      1      
iter:  50  20:13:56  -5.74  -3.45  -564.528822    3      1      
iter:  51  20:16:20  -6.33  -4.09  -564.528412    2      1      
iter:  52  20:18:44  -6.34  -4.23  -564.528674    2      1      
iter:  53  20:21:07  -6.37  -4.06  -564.529280    2      1      
iter:  54  20:23:35  -6.54  -3.94  -564.528419    2      1      
iter:  55  20:26:02  -6.40  -4.29  -564.529176    2      1      
iter:  56  20:28:25  -6.32  -3.90  -564.528350    2      1      
iter:  57  20:30:49  -6.59  -3.96  -564.528626    2      1      
iter:  58  20:33:14  -6.70  -4.26  -564.528458    2      1      
iter:  59  20:35:38  -6.67  -4.13  -564.528239    2      1      
iter:  60  20:38:01  -6.77  -4.05  -564.528631    2      1      
iter:  61  20:40:27  -6.91  -4.37  -564.528342    2      1      
iter:  62  20:42:51  -6.76  -4.25  -564.529055    2      1      
iter:  63  20:45:14  -6.72  -3.98  -564.528432    2      1      
iter:  64  20:47:35  -6.75  -4.27  -564.528879    2      1      
iter:  65  20:49:56  -6.61  -4.05  -564.528912    2      1      
iter:  66  20:52:17  -6.64  -4.05  -564.528247    2      1      
iter:  67  20:54:40  -7.10  -4.29  -564.528504    2      1      
iter:  68  20:57:00  -6.93  -4.38  -564.528252    2      1      
iter:  69  20:59:21  -6.95  -4.09  -564.528539    1      1      
iter:  70  21:01:43  -7.00  -4.35  -564.528250    2      1      
iter:  71  21:04:02  -6.94  -4.16  -564.528366    2      1      
iter:  72  21:06:24  -6.76  -4.27  -564.528889    2      1      
iter:  73  21:08:46  -7.12  -4.21  -564.528421    2      1      
iter:  74  21:11:08  -7.25  -4.46  -564.528684    2      1      
iter:  75  21:13:29  -7.27  -4.28  -564.528406    2      1      
iter:  76  21:15:51  -7.56  -4.43  -564.528593    2      1      

Converged after 76 iterations.

Dipole moment: (-45.163697, -26.984741, 0.127426) |e|*Ang

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

Kinetic:       +342.144133
Potential:     -466.326888
External:        +0.000000
XC:            -466.706842
Entropy (-ST):   -2.955570
Local:          +27.838788
--------------------------
Free energy:   -566.006378
Extrapolated:  -564.528593

Fermi level: -5.90030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95068    0.13852
  0   328     -5.90231    0.11223
  0   329     -5.89787    0.10976
  0   330     -5.88984    0.10530

  1   327     -5.95407    0.28056
  1   328     -5.93932    0.26503
  1   329     -5.93448    0.25983
  1   330     -5.91751    0.24129



Forces in eV/Ang:
  0 O    -0.00000    0.00659    1.72361
  1 Mn    0.00000   -0.04466   -2.46604
  2 Mn    0.00000    0.00006    2.77321
  3 O    -0.91769   -0.00186   -1.01845
  4 O     0.91769   -0.00186   -1.01845
  5 O     0.00000   -0.00420    0.35131
  6 O     0.00000   -0.03433   -0.70204
  7 Mn   -0.00000    0.16667    0.24951
  8 Mn   -0.00000    0.01648   -0.64802
  9 O     0.02692   -0.05169   -0.01748
 10 O    -0.02692   -0.05169   -0.01748
 11 O    -0.00000    0.18554    0.33327
 12 O    -0.00000    0.02688   -0.03242
 13 Mn    0.00000   -0.03701    0.00719
 14 Mn   -0.00000    0.01675    0.02012
 15 O    -0.00668    0.00285   -0.00260
 16 O     0.00668    0.00285   -0.00260
 17 O    -0.00000    0.04218    0.02130
 18 O    -0.00000    0.01172    0.00296
 19 Mn   -0.00000    0.02199    0.04927
 20 Mn    0.00000   -0.03169   -0.37336
 21 O    -0.02370    0.12703    0.11944
 22 O     0.02370    0.12703    0.11944
 23 O    -0.00000    0.01005   -0.03894
 24 O     0.00000   -0.01313    1.68691
 25 Mn   -0.00000    0.02743   -2.49724
 26 Mn    0.00000   -0.00109    2.76762
 27 O    -0.92227   -0.00042   -1.01887
 28 O     0.92227   -0.00042   -1.01887
 29 O    -0.00000    0.00885    0.40230
 30 O    -0.00000    0.04790   -0.69136
 31 Mn    0.00000   -0.01145    0.30020
 32 Mn    0.00000   -0.09134   -0.31191
 33 O     0.02734    0.01668   -0.04646
 34 O    -0.02734    0.01668   -0.04646
 35 O     0.00000   -0.27532    0.31947
 36 O     0.00000    0.00147    0.04799
 37 Mn   -0.00000    0.03212   -0.04878
 38 Mn   -0.00000    0.01265    0.01626
 39 O    -0.02687   -0.00691    0.01090
 40 O     0.02687   -0.00691    0.01090
 41 O     0.00000   -0.01025   -0.01907
 42 O     0.00000   -0.01671    0.00616
 43 Mn    0.00000   -0.02204   -0.00571
 44 Mn   -0.00000    0.11286    0.06301
 45 O     0.05223   -0.16137   -0.20063
 46 O    -0.05223   -0.16137   -0.20063
 47 O    -0.00000    0.06065    0.03187
 48 O    -0.00000    0.00996    1.66422
 49 Mn   -0.00000    0.01123   -2.39750
 50 Mn   -0.00000    0.00098    2.74517
 51 O    -0.91705    0.00221   -1.01682
 52 O     0.91705    0.00221   -1.01682
 53 O    -0.00000    0.00652    0.46752
 54 O     0.00000   -0.01225   -0.63144
 55 Mn    0.00000   -0.15613    0.23847
 56 Mn   -0.00000    0.04067   -0.09115
 57 O    -0.02404    0.03539    0.04263
 58 O     0.02404    0.03539    0.04263
 59 O    -0.00000    0.07829    0.35162
 60 O     0.00000   -0.02746    0.03082
 61 Mn    0.00000   -0.00656   -0.04051
 62 Mn    0.00000   -0.01088   -0.00137
 63 O     0.00394   -0.00548    0.00772
 64 O    -0.00394   -0.00548    0.00772
 65 O    -0.00000    0.01115   -0.02862
 66 O    -0.00000    0.01595   -0.02071
 67 Mn    0.00000   -0.00099    0.02921
 68 Mn    0.00000   -0.06734    0.07821
 69 O     0.01467    0.00505   -0.02458
 70 O    -0.01467    0.00505   -0.02458
 71 O     0.00000   -0.01965   -0.07207
 72 N    -0.00000    0.42796    0.39706
 73 N     0.00000   -0.39077    0.40887

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    2.314560   23.491940    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.403857   23.526663    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:27:22  -2.75   +inf  -568.106151    36     1      
iter:   2  21:29:36  -0.35  -1.89  -867.789339    36     1      
iter:   3  21:32:02  -1.67  -1.04  -643.014506    35     1      
iter:   4  21:34:28  -1.64  -1.38  -574.202421    3      1      
iter:   5  21:36:53  -1.84  -1.74  -566.021239    3      1      
iter:   6  21:39:20  -2.11  -2.16  -565.026458    4      1      
iter:   7  21:41:46  -1.92  -2.36  -572.182155    3      1      
iter:   8  21:44:09  -2.55  -1.74  -565.345054    4      1      
iter:   9  21:46:37  -2.94  -2.21  -564.634757    3      1      
iter:  10  21:49:05  -3.35  -2.62  -564.588620    3      1      
iter:  11  21:51:28  -3.52  -2.80  -564.641131    3      1      
iter:  12  21:53:53  -3.74  -2.67  -564.548335    3      1      
iter:  13  21:56:19  -3.98  -3.07  -564.555391    3      1      
iter:  14  21:58:44  -4.17  -2.95  -564.537313    3      1      
iter:  15  22:01:09  -4.35  -3.10  -564.589415    3      1      
iter:  16  22:03:35  -4.42  -2.78  -564.553380    3      1      
iter:  17  22:06:01  -4.61  -2.96  -564.530364    3      1      
iter:  18  22:08:27  -4.62  -3.27  -564.557208    3      1      
iter:  19  22:10:54  -4.60  -2.91  -564.539277    3      1      
iter:  20  22:13:22  -4.63  -3.13  -564.542134    3      1      
iter:  21  22:15:48  -4.14  -3.03  -564.594327    2      1      
iter:  22  22:18:13  -4.23  -2.73  -564.532171    3      1      
iter:  23  22:20:38  -4.70  -3.24  -564.546035    3      1      
iter:  24  22:23:03  -4.60  -3.00  -564.528567    3      1      
iter:  25  22:25:28  -4.64  -3.22  -564.540835    2      1      
iter:  26  22:27:51  -5.09  -3.05  -564.533231    3      1      
iter:  27  22:30:16  -4.84  -3.14  -564.525096    2      1      
iter:  28  22:32:42  -4.94  -3.31  -564.538461    3      1      
iter:  29  22:35:06  -4.63  -3.06  -564.527221    3      1      
iter:  30  22:37:30  -4.47  -3.32  -564.530097    3      1      
iter:  31  22:39:55  -4.55  -3.15  -564.531997    3      1      
iter:  32  22:42:20  -4.37  -3.08  -564.531154    3      1      
iter:  33  22:44:43  -4.45  -3.11  -564.527843    3      1      
iter:  34  22:47:07  -4.34  -3.18  -564.525819    3      1      
iter:  35  22:49:32  -4.82  -3.15  -564.517547    3      1      
iter:  36  22:51:58  -5.17  -3.54  -564.518243    2      1      
iter:  37  22:54:22  -5.52  -3.44  -564.515388    3      1      
iter:  38  22:56:48  -5.49  -3.65  -564.516777    3      1      
iter:  39  22:59:12  -5.09  -3.54  -564.528251    3      1      
iter:  40  23:01:37  -5.33  -3.18  -564.516456    3      1      
iter:  41  23:04:04  -5.74  -3.59  -564.516814    2      1      
iter:  42  23:06:30  -5.54  -3.55  -564.516381    3      1      
iter:  43  23:08:58  -5.27  -3.55  -564.516633    3      1      
iter:  44  23:11:23  -5.57  -3.58  -564.515620    2      1      
iter:  45  23:13:47  -5.80  -3.73  -564.515998    3      1      
iter:  46  23:16:11  -6.01  -3.61  -564.517521    2      1      
iter:  47  23:18:36  -6.43  -3.51  -564.515514    2      1      
iter:  48  23:21:03  -5.65  -3.74  -564.514769    2      1      
iter:  49  23:23:25  -5.69  -3.58  -564.516274    2      1      
iter:  50  23:25:50  -5.89  -3.59  -564.515732    2      1      
iter:  51  23:28:13  -5.28  -3.71  -564.518547    2      1      
iter:  52  23:30:39  -5.17  -3.42  -564.514197    3      1      
iter:  53  23:33:02  -5.40  -3.55  -564.516678    3      1      
iter:  54  23:35:26  -5.53  -3.58  -564.515471    3      1      
iter:  55  23:37:50  -5.57  -3.65  -564.515230    3      1      
iter:  56  23:40:15  -5.80  -3.55  -564.514974    2      1      
iter:  57  23:42:38  -6.08  -3.82  -564.514798    3      1      
iter:  58  23:45:02  -6.12  -3.82  -564.515069    2      1      
iter:  59  23:47:26  -5.71  -3.82  -564.513892    2      1      
iter:  60  23:49:52  -5.87  -3.62  -564.514141    2      1      
iter:  61  23:52:14  -6.07  -4.08  -564.514366    2      1      
iter:  62  23:54:39  -6.01  -4.00  -564.513788    2      1      
iter:  63  23:57:04  -6.29  -3.80  -564.513843    2      1      
iter:  64  23:59:29  -6.69  -4.10  -564.513773    2      1      
iter:  65  00:01:52  -6.66  -4.25  -564.514150    2      1      
iter:  66  00:04:15  -6.94  -4.21  -564.513721    2      1      
iter:  67  00:06:39  -7.14  -4.38  -564.513749    2      1      
iter:  68  00:09:05  -6.57  -4.33  -564.514597    2      1      
iter:  69  00:11:27  -6.70  -3.98  -564.513878    2      1      
iter:  70  00:13:49  -6.97  -4.29  -564.513790    2      1      
iter:  71  00:16:12  -7.05  -4.31  -564.513642    2      1      
iter:  72  00:18:36  -7.11  -4.24  -564.513941    2      1      
iter:  73  00:20:57  -7.42  -4.48  -564.513872    2      1      

Converged after 73 iterations.

Dipole moment: (-45.163663, -26.984390, 0.128661) |e|*Ang

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

Kinetic:       +345.030423
Potential:     -468.626350
External:        +0.000000
XC:            -467.282352
Entropy (-ST):   -2.955781
Local:          +27.842298
--------------------------
Free energy:   -565.991762
Extrapolated:  -564.513872

Fermi level: -5.89926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94973    0.13857
  0   328     -5.90096    0.11206
  0   329     -5.89676    0.10972
  0   330     -5.88862    0.10521

  1   327     -5.95299    0.28053
  1   328     -5.93819    0.26494
  1   329     -5.93388    0.26032
  1   330     -5.91653    0.24137



Forces in eV/Ang:
  0 O    -0.00000    0.00763    1.72474
  1 Mn    0.00000   -0.04415   -2.46468
  2 Mn   -0.00000    0.00104    2.77278
  3 O    -0.91879   -0.00164   -1.01937
  4 O     0.91879   -0.00164   -1.01937
  5 O     0.00000   -0.00370    0.35008
  6 O     0.00000   -0.03425   -0.70463
  7 Mn   -0.00000    0.16660    0.24965
  8 Mn   -0.00000    0.01629   -0.64785
  9 O     0.02746   -0.05180   -0.01739
 10 O    -0.02746   -0.05180   -0.01739
 11 O    -0.00000    0.18525    0.33476
 12 O    -0.00000    0.02667   -0.03067
 13 Mn    0.00000   -0.03555    0.00717
 14 Mn   -0.00000    0.01599    0.02133
 15 O    -0.00702    0.00132   -0.00265
 16 O     0.00702    0.00132   -0.00265
 17 O    -0.00000    0.04072    0.02247
 18 O    -0.00000    0.01169    0.00189
 19 Mn   -0.00000    0.02129    0.04834
 20 Mn    0.00000   -0.03365   -0.37780
 21 O    -0.02387    0.12645    0.11837
 22 O     0.02387    0.12645    0.11837
 23 O    -0.00000    0.01013   -0.04138
 24 O     0.00000   -0.01356    1.68810
 25 Mn   -0.00000    0.02790   -2.49798
 26 Mn    0.00000   -0.00160    2.76736
 27 O    -0.92322    0.00000   -1.01978
 28 O     0.92322    0.00000   -1.01978
 29 O    -0.00000    0.00870    0.40102
 30 O    -0.00000    0.04788   -0.69429
 31 Mn    0.00000   -0.01140    0.30015
 32 Mn    0.00000   -0.09112   -0.31179
 33 O     0.02784    0.01672   -0.04648
 34 O    -0.02784    0.01672   -0.04648
 35 O     0.00000   -0.27505    0.32090
 36 O     0.00000    0.00186    0.04972
 37 Mn   -0.00000    0.03203   -0.04778
 38 Mn   -0.00000    0.01223    0.01747
 39 O    -0.02772   -0.00700    0.01090
 40 O     0.02772   -0.00700    0.01090
 41 O     0.00000   -0.00909   -0.01806
 42 O     0.00000   -0.01674    0.00525
 43 Mn    0.00000   -0.02198   -0.00920
 44 Mn   -0.00000    0.11564    0.05782
 45 O     0.05181   -0.16118   -0.20099
 46 O    -0.05181   -0.16118   -0.20099
 47 O    -0.00000    0.06038    0.02944
 48 O    -0.00000    0.00941    1.66576
 49 Mn   -0.00000    0.01027   -2.39683
 50 Mn   -0.00000    0.00056    2.74468
 51 O    -0.91815    0.00147   -1.01771
 52 O     0.91815    0.00147   -1.01771
 53 O    -0.00000    0.00627    0.46643
 54 O     0.00000   -0.01232   -0.63350
 55 Mn    0.00000   -0.15610    0.23862
 56 Mn   -0.00000    0.04066   -0.09111
 57 O    -0.02353    0.03544    0.04265
 58 O     0.02353    0.03544    0.04265
 59 O    -0.00000    0.07832    0.35327
 60 O     0.00000   -0.02776    0.03354
 61 Mn    0.00000   -0.00740   -0.04160
 62 Mn    0.00000   -0.00868   -0.00068
 63 O     0.00336   -0.00451    0.00772
 64 O    -0.00336   -0.00451    0.00772
 65 O    -0.00000    0.01109   -0.02933
 66 O    -0.00000    0.01594   -0.02143
 67 Mn    0.00000   -0.00038    0.02785
 68 Mn    0.00000   -0.06740    0.07723
 69 O     0.01430    0.00536   -0.02550
 70 O    -0.01430    0.00536   -0.02550
 71 O     0.00000   -0.01948   -0.07474
 72 N     0.00000   -2.09592    0.29479
 73 N    -0.00000    2.04900    0.47748

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    2.321003   23.491145    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.393476   23.526707    ( 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  01:01:17  -2.81   +inf  -567.004114    36     1      
iter:   2  01:03:43  -0.63  -1.99  -796.725269    36     1      
iter:   3  01:06:08  -1.83  -1.08  -617.606941    3      1      
iter:   4  01:08:36  -1.82  -1.44  -571.231171    3      1      
iter:   5  01:11:00  -2.09  -1.86  -565.976059    3      1      
iter:   6  01:13:26  -2.35  -2.14  -564.788608    4      1      
iter:   7  01:15:51  -2.16  -2.46  -569.969491    3      1      
iter:   8  01:18:15  -2.77  -1.81  -564.952710    3      1      
iter:   9  01:20:41  -3.16  -2.34  -564.542819    3      1      
iter:  10  01:23:06  -3.48  -2.70  -564.551630    2      1      
iter:  11  01:25:31  -3.64  -2.77  -564.603932    3      1      
iter:  12  01:27:58  -3.90  -2.61  -564.482202    3      1      
iter:  13  01:30:23  -4.07  -3.18  -564.480646    3      1      
iter:  14  01:32:50  -4.22  -3.08  -564.480054    2      1      
iter:  15  01:35:18  -4.54  -3.13  -564.502895    2      1      
iter:  16  01:37:41  -4.49  -2.93  -564.500586    3      1      
iter:  17  01:40:06  -4.59  -2.91  -564.469733    3      1      
iter:  18  01:42:32  -4.54  -3.29  -564.496863    3      1      
iter:  19  01:44:56  -4.51  -2.94  -564.489296    3      1      
iter:  20  01:47:22  -4.49  -3.02  -564.487838    3      1      
iter:  21  01:49:48  -4.12  -2.98  -564.508998    3      1      
iter:  22  01:52:13  -4.42  -2.85  -564.469432    3      1      
iter:  23  01:54:38  -4.77  -3.36  -564.480487    3      1      
iter:  24  01:57:02  -4.54  -3.06  -564.470172    3      1      
iter:  25  01:59:26  -4.67  -3.17  -564.481933    2      1      
iter:  26  02:01:50  -5.05  -3.06  -564.471889    3      1      
iter:  27  02:04:14  -4.85  -3.21  -564.469179    2      1      
iter:  28  02:06:40  -5.04  -3.25  -564.474205    2      1      
iter:  29  02:09:07  -4.71  -3.16  -564.467987    2      1      
iter:  30  02:11:33  -4.50  -3.30  -564.478054    3      1      
iter:  31  02:14:00  -4.63  -3.06  -564.466186    3      1      
iter:  32  02:16:28  -4.31  -3.24  -564.497013    3      1      
iter:  33  02:18:53  -4.26  -2.92  -564.488796    3      1      
iter:  34  02:21:18  -4.63  -2.95  -564.465606    2      1      
iter:  35  02:23:43  -4.76  -3.21  -564.462201    2      1      
iter:  36  02:26:09  -5.26  -3.43  -564.461327    2      1      
iter:  37  02:28:34  -5.69  -3.51  -564.463201    2      1      
iter:  38  02:30:59  -4.76  -3.34  -564.478282    3      1      
iter:  39  02:33:25  -4.70  -3.06  -564.461508    3      1      
iter:  40  02:35:50  -5.03  -3.40  -564.462453    2      1      
iter:  41  02:38:18  -5.39  -3.33  -564.464411    2      1      
iter:  42  02:40:44  -5.23  -3.32  -564.463938    3      1      
iter:  43  02:43:11  -4.97  -3.30  -564.463543    3      1      
iter:  44  02:45:38  -4.59  -3.25  -564.468038    3      1      
iter:  45  02:48:03  -4.88  -3.19  -564.460269    3      1      
iter:  46  02:50:29  -5.29  -3.52  -564.459741    3      1      
iter:  47  02:52:54  -5.61  -3.45  -564.458153    3      1      
iter:  48  02:55:19  -5.77  -3.66  -564.459467    2      1      
iter:  49  02:57:47  -5.38  -3.55  -564.459191    2      1      
iter:  50  03:00:13  -5.15  -3.38  -564.458639    3      1      
iter:  51  03:02:40  -5.50  -3.56  -564.459343    3      1      
iter:  52  03:05:06  -5.88  -3.53  -564.458253    2      1      
iter:  53  03:07:30  -5.99  -3.75  -564.458279    3      1      
iter:  54  03:09:51  -6.36  -3.60  -564.458290    2      1      
iter:  55  03:12:09  -5.91  -3.62  -564.459712    2      1      
iter:  56  03:14:31  -5.78  -3.50  -564.457999    3      1      
iter:  57  03:16:53  -4.91  -3.64  -564.476824    3      1      
iter:  58  03:19:13  -4.92  -2.94  -564.457051    3      1      
iter:  59  03:21:30  -5.31  -3.72  -564.456588    2      1      
iter:  60  03:23:51  -5.60  -3.94  -564.456743    3      1      
iter:  61  03:26:11  -6.12  -3.93  -564.456205    2      1      
iter:  62  03:28:32  -6.50  -3.93  -564.456096    2      1      
iter:  63  03:30:54  -6.39  -4.22  -564.457180    2      1      
iter:  64  03:33:23  -6.52  -3.77  -564.455749    2      1      
iter:  65  03:35:35  -6.47  -4.11  -564.456374    2      1      
iter:  66  03:37:51  -6.31  -4.09  -564.455803    2      1      
iter:  67  03:40:12  -6.00  -4.08  -564.457208    3      1      
iter:  68  03:42:34  -6.05  -3.70  -564.456095    2      1      
iter:  69  03:44:54  -6.60  -4.21  -564.455702    2      1      
iter:  70  03:47:17  -6.80  -4.05  -564.456391    2      1      
iter:  71  03:49:39  -7.12  -4.05  -564.455990    2      1      
iter:  72  03:52:01  -6.90  -4.35  -564.456217    2      1      
iter:  73  03:54:23  -6.66  -4.20  -564.456188    2      1      
iter:  74  03:56:44  -6.33  -4.02  -564.456033    3      1      
iter:  75  03:59:05  -6.43  -4.04  -564.456620    2      1      
iter:  76  04:01:26  -6.35  -3.96  -564.455617    2      1      
iter:  77  04:03:49  -6.55  -3.81  -564.456044    2      1      
iter:  78  04:06:13  -7.19  -4.42  -564.455862    2      1      
iter:  79  04:08:35  -7.41  -4.51  -564.455930    2      1      

Converged after 79 iterations.

Dipole moment: (-45.163671, -26.984060, 0.128570) |e|*Ang

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

Kinetic:       +348.122467
Potential:     -471.074329
External:        +0.000000
XC:            -467.872617
Entropy (-ST):   -2.955739
Local:          +27.846418
--------------------------
Free energy:   -565.933800
Extrapolated:  -564.455930

Fermi level: -5.89881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94964    0.13876
  0   328     -5.90043    0.11201
  0   329     -5.89607    0.10959
  0   330     -5.88765    0.10492

  1   327     -5.95165    0.27961
  1   328     -5.93763    0.26483
  1   329     -5.93361    0.26051
  1   330     -5.91624    0.24155



Forces in eV/Ang:
  0 O    -0.00000    0.00756    1.72548
  1 Mn    0.00000   -0.04417   -2.46130
  2 Mn   -0.00000    0.00092    2.77219
  3 O    -0.91834   -0.00151   -1.01887
  4 O     0.91834   -0.00151   -1.01887
  5 O     0.00000   -0.00359    0.35081
  6 O     0.00000   -0.03424   -0.70336
  7 Mn   -0.00000    0.16659    0.24941
  8 Mn   -0.00000    0.01681   -0.64751
  9 O     0.02704   -0.05163   -0.01726
 10 O    -0.02704   -0.05163   -0.01726
 11 O    -0.00000    0.18560    0.33408
 12 O    -0.00000    0.02701   -0.03111
 13 Mn    0.00000   -0.03580    0.00681
 14 Mn   -0.00000    0.01726    0.02221
 15 O    -0.00634    0.00265   -0.00138
 16 O     0.00634    0.00265   -0.00138
 17 O    -0.00000    0.03998    0.02753
 18 O    -0.00000    0.01229    0.00345
 19 Mn   -0.00000    0.02213    0.05461
 20 Mn    0.00000   -0.03544   -0.38299
 21 O    -0.02474    0.12583    0.12075
 22 O     0.02474    0.12583    0.12075
 23 O    -0.00000    0.00990   -0.04084
 24 O     0.00000   -0.01360    1.68864
 25 Mn   -0.00000    0.02798   -2.49442
 26 Mn    0.00000   -0.00147    2.76672
 27 O    -0.92278   -0.00007   -1.01926
 28 O     0.92278   -0.00007   -1.01926
 29 O    -0.00000    0.00856    0.40175
 30 O    -0.00000    0.04792   -0.69307
 31 Mn    0.00000   -0.01112    0.30005
 32 Mn    0.00000   -0.09117   -0.31135
 33 O     0.02748    0.01685   -0.04634
 34 O    -0.02748    0.01685   -0.04634
 35 O     0.00000   -0.27531    0.32037
 36 O     0.00000    0.00129    0.04879
 37 Mn   -0.00000    0.03241   -0.04716
 38 Mn   -0.00000    0.01159    0.01846
 39 O    -0.02697   -0.00679    0.01211
 40 O     0.02697   -0.00679    0.01211
 41 O     0.00000   -0.00902   -0.01250
 42 O     0.00000   -0.01732    0.00657
 43 Mn    0.00000   -0.02201   -0.00478
 44 Mn   -0.00000    0.11705    0.05277
 45 O     0.04973   -0.16018   -0.19487
 46 O    -0.04973   -0.16018   -0.19487
 47 O    -0.00000    0.06077    0.03021
 48 O    -0.00000    0.00945    1.66627
 49 Mn   -0.00000    0.01026   -2.39350
 50 Mn   -0.00000    0.00050    2.74409
 51 O    -0.91770    0.00155   -1.01722
 52 O     0.91770    0.00155   -1.01722
 53 O    -0.00000    0.00617    0.46707
 54 O     0.00000   -0.01236   -0.63239
 55 Mn    0.00000   -0.15639    0.23852
 56 Mn   -0.00000    0.04021   -0.09064
 57 O    -0.02385    0.03516    0.04282
 58 O     0.02385    0.03516    0.04282
 59 O    -0.00000    0.07827    0.35226
 60 O     0.00000   -0.02762    0.03314
 61 Mn    0.00000   -0.00782   -0.04143
 62 Mn    0.00000   -0.01013    0.00023
 63 O     0.00424   -0.00551    0.00892
 64 O    -0.00424   -0.00551    0.00892
 65 O    -0.00000    0.01127   -0.02573
 66 O    -0.00000    0.01562   -0.01943
 67 Mn    0.00000   -0.00087    0.03497
 68 Mn    0.00000   -0.06644    0.07532
 69 O     0.01298    0.00521   -0.02316
 70 O    -0.01298    0.00521   -0.02316
 71 O     0.00000   -0.01985   -0.07510
 72 N     0.00000   -4.86759    0.19022
 73 N    -0.00000    4.82526    0.53767

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    2.328254   23.489426    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.382518   23.526111    ( 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  05:01:17  -2.87   +inf  -564.557372    33     1      
iter:   2  05:03:41  -2.13  -2.52  -588.402585    3      1      
iter:   3  05:06:07  -2.52  -1.52  -564.691209    3      1      
iter:   4  05:08:33  -3.02  -2.44  -564.541958    3      1      
iter:   5  05:10:57  -3.43  -2.54  -564.416286    3      1      
iter:   6  05:13:21  -3.73  -2.79  -564.379393    3      1      
iter:   7  05:15:46  -4.13  -2.92  -564.371825    3      1      
iter:   8  05:18:12  -4.30  -3.13  -564.368468    3      1      
iter:   9  05:20:37  -4.59  -3.06  -564.355839    3      1      
iter:  10  05:23:02  -4.35  -3.40  -564.372708    3      1      
iter:  11  05:25:27  -4.14  -2.99  -564.357535    3      1      
iter:  12  05:27:53  -4.35  -3.08  -564.405746    2      1      
iter:  13  05:30:20  -4.11  -2.79  -564.379287    3      1      
iter:  14  05:32:45  -4.10  -2.86  -564.356818    3      1      
iter:  15  05:35:12  -4.22  -3.20  -564.367762    3      1      
iter:  16  05:37:39  -4.31  -2.98  -564.359879    3      1      
iter:  17  05:40:03  -4.58  -3.12  -564.353307    3      1      
iter:  18  05:42:28  -5.26  -3.12  -564.345182    2      1      
iter:  19  05:44:54  -4.88  -3.32  -564.344700    2      1      
iter:  20  05:47:18  -5.13  -3.31  -564.348091    2      1      
iter:  21  05:49:44  -5.05  -3.21  -564.342193    3      1      
iter:  22  05:52:10  -4.83  -3.50  -564.351987    3      1      
iter:  23  05:54:36  -4.41  -3.17  -564.370371    3      1      
iter:  24  05:57:02  -4.67  -2.95  -564.345204    3      1      
iter:  25  05:59:27  -4.83  -3.30  -564.341415    3      1      
iter:  26  06:01:53  -4.72  -3.35  -564.340687    3      1      
iter:  27  06:04:21  -4.98  -3.50  -564.343806    3      1      
iter:  28  06:06:45  -5.07  -3.44  -564.340450    3      1      
iter:  29  06:09:10  -5.18  -3.51  -564.337192    3      1      
iter:  30  06:11:36  -4.94  -3.72  -564.341837    3      1      
iter:  31  06:13:59  -5.20  -3.38  -564.339928    3      1      
iter:  32  06:16:25  -5.61  -3.52  -564.339054    2      1      
iter:  33  06:18:50  -5.84  -3.60  -564.337318    2      1      
iter:  34  06:21:16  -6.07  -3.97  -564.337539    2      1      
iter:  35  06:23:42  -6.19  -3.96  -564.337621    2      1      
iter:  36  06:26:04  -6.11  -3.80  -564.338114    2      1      
iter:  37  06:28:29  -5.82  -3.87  -564.337368    2      1      
iter:  38  06:30:55  -5.69  -3.50  -564.336717    2      1      
iter:  39  06:33:17  -5.96  -3.74  -564.337705    2      1      
iter:  40  06:35:41  -6.22  -3.80  -564.337200    2      1      
iter:  41  06:38:05  -6.53  -3.95  -564.337003    2      1      
iter:  42  06:40:27  -6.73  -4.24  -564.336828    2      1      
iter:  43  06:42:54  -6.47  -4.15  -564.338014    2      1      
iter:  44  06:45:20  -6.27  -3.77  -564.337601    2      1      
iter:  45  06:47:47  -6.26  -3.90  -564.336596    2      1      
iter:  46  06:50:14  -6.17  -3.84  -564.336898    2      1      
iter:  47  06:52:40  -6.33  -3.96  -564.337153    2      1      
iter:  48  06:55:05  -6.64  -3.91  -564.337084    2      1      
iter:  49  06:57:30  -6.94  -4.16  -564.336692    2      1      
iter:  50  06:59:56  -6.92  -4.16  -564.336721    2      1      
iter:  51  07:02:22  -6.72  -4.24  -564.337580    2      1      
iter:  52  07:04:48  -6.53  -3.89  -564.337155    2      1      
iter:  53  07:07:14  -6.24  -4.02  -564.337213    2      1      
iter:  54  07:09:39  -6.34  -3.79  -564.336650    2      1      
iter:  55  07:12:05  -6.72  -4.06  -564.337123    2      1      
iter:  56  07:14:33  -6.90  -4.08  -564.337048    2      1      
iter:  57  07:16:56  -7.01  -4.17  -564.336541    2      1      
iter:  58  07:19:21  -7.17  -4.26  -564.336705    2      1      
iter:  59  07:21:46  -6.75  -4.32  -564.337256    2      1      
iter:  60  07:24:10  -6.51  -3.92  -564.337107    2      1      
iter:  61  07:26:36  -6.51  -4.04  -564.336598    2      1      
iter:  62  07:29:01  -6.67  -4.06  -564.336477    2      1      
iter:  63  07:31:27  -6.88  -4.15  -564.337026    2      1      
iter:  64  07:33:54  -7.51  -4.30  -564.336864    2      1      

Converged after 64 iterations.

Dipole moment: (-45.163583, -26.983044, 0.128506) |e|*Ang

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

Kinetic:       +351.702412
Potential:     -473.876380
External:        +0.000000
XC:            -468.540146
Entropy (-ST):   -2.955494
Local:          +27.854997
--------------------------
Free energy:   -565.814611
Extrapolated:  -564.336864

Fermi level: -5.89917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94956    0.13853
  0   328     -5.90104    0.11215
  0   329     -5.89671    0.10975
  0   330     -5.88864    0.10527

  1   327     -5.95301    0.28064
  1   328     -5.93822    0.26507
  1   329     -5.93364    0.26015
  1   330     -5.91641    0.24133



Forces in eV/Ang:
  0 O    -0.00000    0.00779    1.72380
  1 Mn    0.00000   -0.04404   -2.46547
  2 Mn   -0.00000    0.00106    2.77331
  3 O    -0.91862   -0.00135   -1.01911
  4 O     0.91862   -0.00135   -1.01911
  5 O     0.00000   -0.00347    0.35047
  6 O     0.00000   -0.03419   -0.70397
  7 Mn   -0.00000    0.16667    0.24957
  8 Mn   -0.00000    0.01685   -0.64800
  9 O     0.02723   -0.05157   -0.01728
 10 O    -0.02723   -0.05157   -0.01728
 11 O    -0.00000    0.18560    0.33379
 12 O    -0.00000    0.02688   -0.03183
 13 Mn    0.00000   -0.03579    0.00645
 14 Mn   -0.00000    0.01667    0.02056
 15 O    -0.00671    0.00254   -0.00237
 16 O     0.00671    0.00254   -0.00237
 17 O    -0.00000    0.03880    0.02603
 18 O    -0.00000    0.01201    0.00304
 19 Mn   -0.00000    0.02072    0.04798
 20 Mn    0.00000   -0.03487   -0.38441
 21 O    -0.02305    0.12526    0.11628
 22 O     0.02305    0.12526    0.11628
 23 O    -0.00000    0.00943   -0.04376
 24 O     0.00000   -0.01388    1.68706
 25 Mn   -0.00000    0.02792   -2.49869
 26 Mn    0.00000   -0.00160    2.76785
 27 O    -0.92305   -0.00004   -1.01951
 28 O     0.92305   -0.00004   -1.01951
 29 O    -0.00000    0.00846    0.40138
 30 O    -0.00000    0.04788   -0.69364
 31 Mn    0.00000   -0.01117    0.30022
 32 Mn    0.00000   -0.09133   -0.31188
 33 O     0.02765    0.01685   -0.04650
 34 O    -0.02765    0.01685   -0.04650
 35 O     0.00000   -0.27529    0.32003
 36 O     0.00000    0.00123    0.04819
 37 Mn   -0.00000    0.03246   -0.04686
 38 Mn   -0.00000    0.01238    0.01672
 39 O    -0.02728   -0.00686    0.01109
 40 O     0.02728   -0.00686    0.01109
 41 O     0.00000   -0.00826   -0.01458
 42 O     0.00000   -0.01688    0.00625
 43 Mn    0.00000   -0.02191   -0.01320
 44 Mn   -0.00000    0.11778    0.05121
 45 O     0.05217   -0.16076   -0.20109
 46 O    -0.05217   -0.16076   -0.20109
 47 O    -0.00000    0.06120    0.02675
 48 O    -0.00000    0.00951    1.66451
 49 Mn   -0.00000    0.01011   -2.39766
 50 Mn   -0.00000    0.00048    2.74504
 51 O    -0.91797    0.00133   -1.01744
 52 O     0.91797    0.00133   -1.01744
 53 O    -0.00000    0.00625    0.46678
 54 O     0.00000   -0.01236   -0.63293
 55 Mn    0.00000   -0.15642    0.23866
 56 Mn   -0.00000    0.04029   -0.09127
 57 O    -0.02370    0.03510    0.04278
 58 O     0.02370    0.03510    0.04278
 59 O    -0.00000    0.07826    0.35229
 60 O     0.00000   -0.02744    0.03345
 61 Mn    0.00000   -0.00760   -0.04144
 62 Mn    0.00000   -0.01038   -0.00094
 63 O     0.00388   -0.00536    0.00799
 64 O    -0.00388   -0.00536    0.00799
 65 O    -0.00000    0.01118   -0.02960
 66 O    -0.00000    0.01586   -0.02075
 67 Mn    0.00000    0.00021    0.02783
 68 Mn    0.00000   -0.06708    0.07705
 69 O     0.01492    0.00610   -0.02727
 70 O    -0.01492    0.00610   -0.02727
 71 O     0.00000   -0.01962   -0.07696
 72 N     0.00000   -8.23062    0.07001
 73 N    -0.00000    8.19425    0.63090

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    2.334925   23.487308    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.372649   23.525920    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:50:44  -2.77   +inf  -567.658993    4      1      
iter:   2  07:53:09  -0.43  -1.90  -865.777066    36     1      
iter:   3  07:55:37  -1.70  -1.03  -639.857148    32     1      
iter:   4  07:58:03  -1.68  -1.38  -575.561199    3      1      
iter:   5  08:00:27  -1.87  -1.75  -566.336197    4      1      
iter:   6  08:02:52  -2.11  -2.05  -564.516560    4      1      
iter:   7  08:05:18  -1.92  -2.48  -570.915387    3      1      
iter:   8  08:07:40  -2.54  -1.77  -565.106675    4      1      
iter:   9  08:10:18  -2.91  -2.18  -564.299903    3      1      
iter:  10  08:12:42  -3.32  -2.60  -564.292774    3      1      
iter:  11  08:14:56  -3.44  -2.70  -564.375700    3      1      
iter:  12  08:17:22  -3.64  -2.55  -564.202887    3      1      
iter:  13  08:19:45  -3.94  -3.11  -564.201381    3      1      
iter:  14  08:22:11  -4.10  -3.09  -564.200275    3      1      
iter:  15  08:24:36  -4.47  -3.05  -564.217290    2      1      
iter:  16  08:27:02  -4.43  -2.94  -564.219408    3      1      
iter:  17  08:29:27  -4.59  -2.91  -564.187344    3      1      
iter:  18  08:31:53  -4.58  -3.27  -564.208287    3      1      
iter:  19  08:34:18  -4.74  -2.99  -564.200379    3      1      
iter:  20  08:36:44  -4.70  -3.05  -564.216432    3      1      
iter:  21  08:39:09  -4.31  -2.91  -564.208861    3      1      
iter:  22  08:41:35  -4.45  -2.90  -564.189741    3      1      
iter:  23  08:44:00  -4.50  -3.31  -564.198968    3      1      
iter:  24  08:46:26  -4.63  -3.06  -564.184028    3      1      
iter:  25  08:48:51  -4.91  -3.28  -564.192076    3      1      
iter:  26  08:51:17  -5.71  -3.14  -564.188867    2      1      
iter:  27  08:53:42  -5.40  -3.20  -564.200050    2      1      
iter:  28  08:56:07  -5.30  -3.03  -564.194512    3      1      
iter:  29  08:58:32  -4.86  -3.08  -564.183852    3      1      
iter:  30  09:00:58  -4.79  -3.32  -564.201186    3      1      
iter:  31  09:03:22  -4.28  -2.98  -564.195798    3      1      
iter:  32  09:05:46  -4.46  -3.05  -564.192094    3      1      
iter:  33  09:08:09  -4.86  -3.12  -564.187602    3      1      
iter:  34  09:10:33  -5.12  -3.16  -564.182062    3      1      
iter:  35  09:12:57  -4.71  -3.44  -564.184922    2      1      
iter:  36  09:15:21  -5.05  -3.26  -564.188827    3      1      
iter:  37  09:17:43  -4.73  -3.14  -564.181044    2      1      
iter:  38  09:20:06  -4.82  -3.23  -564.187357    2      1      
iter:  39  09:22:29  -5.16  -3.15  -564.189407    2      1      
iter:  40  09:24:54  -4.39  -3.14  -564.214416    3      1      
iter:  41  09:27:16  -4.56  -2.90  -564.185451    2      1      
iter:  42  09:29:39  -4.55  -3.20  -564.188715    3      1      
iter:  43  09:32:02  -4.55  -3.15  -564.180814    3      1      
iter:  44  09:34:25  -4.97  -3.31  -564.189666    2      1      
iter:  45  09:36:43  -5.56  -3.09  -564.182736    2      1      
iter:  46  09:39:04  -4.78  -3.26  -564.191061    3      1      
iter:  47  09:41:24  -4.85  -3.04  -564.181571    3      1      
iter:  48  09:43:46  -4.45  -3.31  -564.190238    3      1      
iter:  49  09:46:05  -4.73  -3.13  -564.183002    3      1      
iter:  50  09:48:25  -4.96  -3.22  -564.176791    2      1      
iter:  51  09:50:45  -5.34  -3.41  -564.179911    2      1      
iter:  52  09:53:06  -5.54  -3.33  -564.180297    3      1      
iter:  53  09:55:25  -5.47  -3.31  -564.178453    2      1      
iter:  54  09:57:44  -5.08  -3.37  -564.175214    3      1      
iter:  55  10:00:06  -4.54  -3.58  -564.205477    3      1      
iter:  56  10:02:25  -4.72  -2.96  -564.175455    3      1      
iter:  57  10:04:45  -5.16  -3.54  -564.172303    2      1      
iter:  58  10:07:05  -5.54  -3.66  -564.173787    2      1      
iter:  59  10:09:26  -5.69  -3.63  -564.173462    3      1      
iter:  60  10:11:45  -5.75  -3.80  -564.172443    3      1      
iter:  61  10:14:04  -5.57  -3.68  -564.173630    2      1      
iter:  62  10:16:24  -5.83  -3.58  -564.172349    2      1      
iter:  63  10:18:45  -6.26  -4.02  -564.173061    2      1      
iter:  64  10:21:04  -6.58  -3.88  -564.172503    2      1      
iter:  65  10:23:23  -6.39  -4.12  -564.172826    2      1      
iter:  66  10:25:43  -6.26  -3.85  -564.173218    2      1      
iter:  67  10:28:05  -6.14  -3.85  -564.172596    3      1      
iter:  68  10:30:23  -6.03  -3.91  -564.172584    2      1      
iter:  69  10:32:41  -5.75  -3.90  -564.173465    3      1      
iter:  70  10:35:00  -5.89  -3.50  -564.173297    2      1      
iter:  71  10:37:19  -6.35  -3.85  -564.172318    2      1      
iter:  72  10:39:35  -6.82  -4.24  -564.172219    2      1      
iter:  73  10:41:55  -7.28  -4.32  -564.172301    2      1      
iter:  74  10:44:13  -6.82  -4.39  -564.172415    2      1      
iter:  75  10:46:32  -6.62  -4.06  -564.172542    2      1      
iter:  76  10:48:50  -6.33  -4.10  -564.171683    2      1      
iter:  77  10:51:10  -6.26  -3.70  -564.172567    2      1      
iter:  78  10:53:30  -6.44  -4.02  -564.172572    2      1      
iter:  79  10:55:48  -6.83  -4.05  -564.172204    2      1      
iter:  80  10:58:09  -7.37  -4.40  -564.172176    2      1      
iter:  81  11:00:27  -7.58  -4.56  -564.172153    2      1      

Converged after 81 iterations.

Dipole moment: (-45.163593, -26.984014, 0.131365) |e|*Ang

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

Kinetic:       +355.203398
Potential:     -476.589463
External:        +0.000000
XC:            -469.163361
Entropy (-ST):   -2.955716
Local:          +27.855132
--------------------------
Free energy:   -565.650011
Extrapolated:  -564.172153

Fermi level: -5.89620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94670    0.13859
  0   328     -5.89793    0.11207
  0   329     -5.89362    0.10968
  0   330     -5.88537    0.10510

  1   327     -5.94960    0.28018
  1   328     -5.93514    0.26495
  1   329     -5.93080    0.26028
  1   330     -5.91363    0.24154



Forces in eV/Ang:
  0 O    -0.00000    0.00656    1.72564
  1 Mn    0.00000   -0.04507   -2.46278
  2 Mn    0.00000   -0.00009    2.77258
  3 O    -0.91853   -0.00207   -1.01879
  4 O     0.91853   -0.00207   -1.01879
  5 O     0.00000   -0.00424    0.35051
  6 O     0.00000   -0.03438   -0.70285
  7 Mn   -0.00000    0.16628    0.24978
  8 Mn   -0.00000    0.01602   -0.64773
  9 O     0.02817   -0.05199   -0.01732
 10 O    -0.02817   -0.05199   -0.01732
 11 O    -0.00000    0.18545    0.33341
 12 O    -0.00000    0.02683   -0.03112
 13 Mn    0.00000   -0.03550    0.00591
 14 Mn   -0.00000    0.01673    0.02107
 15 O    -0.00684    0.00224   -0.00219
 16 O     0.00684    0.00224   -0.00219
 17 O    -0.00000    0.03813    0.02862
 18 O    -0.00000    0.01234    0.00352
 19 Mn   -0.00000    0.02069    0.05145
 20 Mn    0.00000   -0.03684   -0.38439
 21 O    -0.02411    0.12515    0.11822
 22 O     0.02411    0.12515    0.11822
 23 O    -0.00000    0.01053   -0.03991
 24 O     0.00000   -0.01278    1.68889
 25 Mn   -0.00000    0.02780   -2.49383
 26 Mn    0.00000   -0.00066    2.76710
 27 O    -0.92308   -0.00021   -1.01925
 28 O     0.92308   -0.00021   -1.01925
 29 O    -0.00000    0.00914    0.40134
 30 O    -0.00000    0.04798   -0.69248
 31 Mn    0.00000   -0.01124    0.30037
 32 Mn    0.00000   -0.09052   -0.31160
 33 O     0.02858    0.01677   -0.04640
 34 O    -0.02858    0.01677   -0.04640
 35 O     0.00000   -0.27519    0.31965
 36 O     0.00000    0.00119    0.04879
 37 Mn   -0.00000    0.03262   -0.04653
 38 Mn   -0.00000    0.01206    0.01729
 39 O    -0.02755   -0.00688    0.01136
 40 O     0.02755   -0.00688    0.01136
 41 O     0.00000   -0.00813   -0.01194
 42 O     0.00000   -0.01729    0.00667
 43 Mn    0.00000   -0.02196   -0.01028
 44 Mn   -0.00000    0.12006    0.04999
 45 O     0.04871   -0.15981   -0.19304
 46 O    -0.04871   -0.15981   -0.19304
 47 O    -0.00000    0.05999    0.03090
 48 O    -0.00000    0.00965    1.66609
 49 Mn   -0.00000    0.01128   -2.39462
 50 Mn   -0.00000    0.00071    2.74482
 51 O    -0.91791    0.00223   -1.01717
 52 O     0.91791    0.00223   -1.01717
 53 O    -0.00000    0.00630    0.46689
 54 O     0.00000   -0.01230   -0.63242
 55 Mn    0.00000   -0.15595    0.23882
 56 Mn   -0.00000    0.04030   -0.09125
 57 O    -0.02270    0.03560    0.04278
 58 O     0.02270    0.03560    0.04278
 59 O    -0.00000    0.07829    0.35172
 60 O     0.00000   -0.02745    0.03419
 61 Mn    0.00000   -0.00789   -0.04187
 62 Mn    0.00000   -0.00992   -0.00053
 63 O     0.00369   -0.00515    0.00812
 64 O    -0.00369   -0.00515    0.00812
 65 O    -0.00000    0.01131   -0.02789
 66 O    -0.00000    0.01570   -0.01983
 67 Mn    0.00000    0.00037    0.03151
 68 Mn    0.00000   -0.06655    0.07717
 69 O     0.01352    0.00555   -0.02510
 70 O    -0.01352    0.00555   -0.02510
 71 O     0.00000   -0.01972   -0.07607
 72 N     0.00000  -11.69833   -0.05270
 73 N    -0.00000   11.68857    0.77225

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    2.339314   23.485927    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.366179   23.528406    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:05:50  -3.21   +inf  -564.499811    4      1      
iter:   2  11:08:12  -1.70  -2.32  -625.814738    3      1      
iter:   3  11:10:37  -2.22  -1.39  -565.747913    3      1      
iter:   4  11:12:59  -2.67  -2.11  -564.293580    3      1      
iter:   5  11:15:22  -2.94  -2.54  -564.105058    3      1      
iter:   6  11:17:45  -3.36  -2.82  -564.073243    3      1      
iter:   7  11:20:10  -3.88  -2.86  -564.047893    3      1      
iter:   8  11:22:32  -4.15  -3.34  -564.043687    3      1      
iter:   9  11:24:59  -4.36  -3.49  -564.041666    3      1      
iter:  10  11:27:31  -4.53  -3.52  -564.045738    2      1      
iter:  11  11:29:46  -4.82  -3.30  -564.043952    2      1      
iter:  12  11:32:04  -4.61  -3.40  -564.053052    2      1      
iter:  13  11:34:28  -4.54  -3.01  -564.067197    3      1      
iter:  14  11:36:52  -4.77  -2.95  -564.044421    3      1      
iter:  15  11:39:15  -5.16  -3.33  -564.044217    2      1      
iter:  16  11:41:40  -5.45  -3.32  -564.044151    2      1      
iter:  17  11:44:06  -5.71  -3.27  -564.041466    2      1      
iter:  18  11:46:32  -5.68  -3.40  -564.046759    2      1      
iter:  19  11:48:59  -4.39  -3.22  -564.137227    3      1      
iter:  20  11:51:23  -4.36  -2.67  -564.047346    3      1      
iter:  21  11:53:51  -4.73  -3.21  -564.044156    3      1      
iter:  22  11:56:18  -5.10  -3.28  -564.041015    2      1      
iter:  23  11:58:41  -5.37  -3.38  -564.044971    2      1      
iter:  24  12:01:07  -5.74  -3.24  -564.040166    2      1      
iter:  25  12:03:32  -5.05  -3.42  -564.038356    3      1      
iter:  26  12:05:56  -4.55  -3.48  -564.070130    2      1      
iter:  27  12:08:22  -4.55  -2.88  -564.047176    3      1      
iter:  28  12:10:47  -4.93  -3.23  -564.038694    3      1      
iter:  29  12:13:13  -5.22  -3.42  -564.034220    2      1      
iter:  30  12:15:40  -5.44  -3.76  -564.036824    3      1      
iter:  31  12:18:04  -5.95  -3.63  -564.035752    2      1      
iter:  32  12:20:31  -5.65  -3.72  -564.034370    3      1      
iter:  33  12:22:58  -5.85  -3.82  -564.035400    2      1      
iter:  34  12:25:21  -5.33  -3.79  -564.035880    3      1      
iter:  35  12:27:46  -5.42  -3.49  -564.034987    2      1      
iter:  36  12:30:12  -5.93  -3.94  -564.034001    2      1      
iter:  37  12:32:36  -6.24  -3.87  -564.034348    2      1      
iter:  38  12:35:00  -6.44  -4.16  -564.034597    2      1      
iter:  39  12:37:26  -6.46  -4.09  -564.034153    2      1      
iter:  40  12:39:51  -6.51  -4.20  -564.034931    2      1      
iter:  41  12:42:17  -6.39  -3.91  -564.034061    2      1      
iter:  42  12:44:43  -6.45  -3.95  -564.034112    2      1      
iter:  43  12:47:07  -6.59  -4.18  -564.034368    2      1      
iter:  44  12:49:29  -6.78  -4.25  -564.034062    2      1      
iter:  45  12:51:46  -6.90  -4.18  -564.034273    2      1      
iter:  46  12:54:05  -7.00  -4.35  -564.033960    2      1      
iter:  47  12:56:24  -6.84  -4.10  -564.034600    2      1      
iter:  48  12:58:44  -6.88  -4.07  -564.034434    2      1      
iter:  49  13:01:05  -6.90  -4.21  -564.034048    2      1      
iter:  50  13:03:26  -7.08  -4.35  -564.034390    2      1      
iter:  51  13:05:45  -7.15  -4.25  -564.034129    2      1      
iter:  52  13:08:03  -7.35  -4.44  -564.034448    2      1      
iter:  53  13:10:22  -7.17  -4.24  -564.034053    2      1      
iter:  54  13:12:41  -7.23  -4.21  -564.034121    2      1      
iter:  55  13:14:59  -7.20  -4.35  -564.034332    2      1      
iter:  56  13:17:18  -7.30  -4.45  -564.034056    2      1      
iter:  57  13:19:37  -7.32  -4.34  -564.034281    2      1      
iter:  58  13:21:56  -7.50  -4.48  -564.034033    2      1      

Converged after 58 iterations.

Dipole moment: (-45.163546, -26.984034, 0.131537) |e|*Ang

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

Kinetic:       +357.624935
Potential:     -478.455487
External:        +0.000000
XC:            -469.584337
Entropy (-ST):   -2.955994
Local:          +27.858852
--------------------------
Free energy:   -565.512031
Extrapolated:  -564.034033

Fermi level: -5.89495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94591    0.13882
  0   328     -5.89618    0.11180
  0   329     -5.89230    0.10964
  0   330     -5.88371    0.10488

  1   327     -5.94804    0.27987
  1   328     -5.93355    0.26458
  1   329     -5.92970    0.26045
  1   330     -5.91260    0.24178



Forces in eV/Ang:
  0 O    -0.00000    0.00619    1.72578
  1 Mn    0.00000   -0.04372   -2.45874
  2 Mn    0.00000   -0.00040    2.77371
  3 O    -0.91788   -0.00092   -1.01768
  4 O     0.91788   -0.00092   -1.01768
  5 O     0.00000   -0.00447    0.35224
  6 O     0.00000   -0.03443   -0.70124
  7 Mn   -0.00000    0.16692    0.25013
  8 Mn   -0.00000    0.01595   -0.64702
  9 O     0.02711   -0.05166   -0.01642
 10 O    -0.02711   -0.05166   -0.01642
 11 O    -0.00000    0.18522    0.33453
 12 O    -0.00000    0.02654   -0.03131
 13 Mn    0.00000   -0.03326    0.00581
 14 Mn   -0.00000    0.01669    0.02266
 15 O    -0.00632    0.00117   -0.00214
 16 O     0.00632    0.00117   -0.00214
 17 O    -0.00000    0.03737    0.02861
 18 O    -0.00000    0.01208    0.00179
 19 Mn   -0.00000    0.02099    0.05234
 20 Mn    0.00000   -0.03794   -0.38578
 21 O    -0.02345    0.12409    0.11695
 22 O     0.02345    0.12409    0.11695
 23 O    -0.00000    0.00997   -0.04089
 24 O     0.00000   -0.01430    1.68954
 25 Mn   -0.00000    0.02601   -2.48918
 26 Mn    0.00000   -0.00212    2.76749
 27 O    -0.92247   -0.00166   -1.01816
 28 O     0.92247   -0.00166   -1.01816
 29 O    -0.00000    0.00818    0.40319
 30 O    -0.00000    0.04770   -0.68957
 31 Mn    0.00000   -0.01198    0.30078
 32 Mn    0.00000   -0.09124   -0.31042
 33 O     0.02750    0.01634   -0.04544
 34 O    -0.02750    0.01634   -0.04544
 35 O     0.00000   -0.27508    0.32075
 36 O     0.00000    0.00167    0.04896
 37 Mn   -0.00000    0.03218   -0.04588
 38 Mn   -0.00000    0.01084    0.01886
 39 O    -0.02757   -0.00685    0.01140
 40 O     0.02757   -0.00685    0.01140
 41 O     0.00000   -0.00733   -0.01133
 42 O     0.00000   -0.01706    0.00504
 43 Mn    0.00000   -0.02223   -0.01077
 44 Mn   -0.00000    0.12100    0.04627
 45 O     0.04897   -0.15878   -0.19253
 46 O    -0.04897   -0.15878   -0.19253
 47 O    -0.00000    0.06048    0.03010
 48 O    -0.00000    0.01157    1.66667
 49 Mn   -0.00000    0.01163   -2.38685
 50 Mn   -0.00000    0.00244    2.74520
 51 O    -0.91745    0.00254   -1.01611
 52 O     0.91745    0.00254   -1.01611
 53 O    -0.00000    0.00744    0.46886
 54 O     0.00000   -0.01200   -0.62988
 55 Mn    0.00000   -0.15587    0.23897
 56 Mn   -0.00000    0.04099   -0.09012
 57 O    -0.02390    0.03571    0.04378
 58 O     0.02390    0.03571    0.04378
 59 O    -0.00000    0.07835    0.35276
 60 O     0.00000   -0.02771    0.03538
 61 Mn    0.00000   -0.00929   -0.04433
 62 Mn    0.00000   -0.00765    0.00048
 63 O     0.00384   -0.00461    0.00837
 64 O    -0.00384   -0.00461    0.00837
 65 O    -0.00000    0.01122   -0.02822
 66 O    -0.00000    0.01568   -0.02087
 67 Mn    0.00000    0.00042    0.03223
 68 Mn    0.00000   -0.06570    0.07526
 69 O     0.01396    0.00594   -0.02585
 70 O    -0.01396    0.00594   -0.02585
 71 O     0.00000   -0.01966   -0.07611
 72 N     0.00000  -14.14328   -0.21145
 73 N    -0.00000   14.14043    0.91501

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    2.342287   23.484705    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.361503   23.534704    ( 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  13:28:30  -3.09   +inf  -564.984358    3      1      
iter:   2  13:30:56  -1.21  -2.19  -649.696793    35     1      
iter:   3  13:33:18  -1.96  -1.38  -570.430114    3      1      
iter:   4  13:35:43  -2.29  -1.84  -566.911727    37     1      
iter:   5  13:38:08  -2.68  -1.95  -564.140501    3      1      
iter:   6  13:40:33  -2.89  -2.56  -563.943190    3      1      
iter:   7  13:42:55  -3.12  -3.15  -563.983417    3      1      
iter:   8  13:45:19  -3.61  -2.83  -563.937011    3      1      
iter:   9  13:47:44  -3.83  -3.35  -563.948689    3      1      
iter:  10  13:50:08  -4.10  -3.04  -563.931547    3      1      
iter:  11  13:52:30  -4.38  -3.49  -563.932222    3      1      
iter:  12  13:54:54  -4.52  -3.47  -563.932682    3      1      
iter:  13  13:57:18  -4.73  -3.36  -563.932668    2      1      
iter:  14  13:59:43  -4.80  -3.36  -563.946264    3      1      
iter:  15  14:02:05  -4.68  -2.99  -563.931217    3      1      
iter:  16  14:04:29  -4.53  -3.44  -563.935187    3      1      
iter:  17  14:06:52  -4.56  -3.21  -563.932712    2      1      
iter:  18  14:09:18  -5.10  -3.33  -563.928743    2      1      
iter:  19  14:11:40  -5.43  -3.64  -563.927412    2      1      
iter:  20  14:14:04  -5.38  -3.68  -563.930284    2      1      
iter:  21  14:16:28  -5.65  -3.50  -563.927013    2      1      
iter:  22  14:18:54  -5.75  -3.73  -563.926290    2      1      
iter:  23  14:21:16  -5.52  -4.04  -563.926371    2      1      
iter:  24  14:23:39  -6.05  -3.87  -563.926320    2      1      
iter:  25  14:26:01  -6.19  -4.23  -563.926060    2      1      
iter:  26  14:28:25  -6.37  -4.15  -563.926059    2      1      
iter:  27  14:30:45  -6.22  -4.21  -563.926795    2      1      
iter:  28  14:33:08  -6.06  -4.03  -563.926434    2      1      
iter:  29  14:35:30  -6.19  -4.03  -563.926737    2      1      
iter:  30  14:37:48  -6.21  -3.90  -563.925727    2      1      
iter:  31  14:40:06  -6.45  -3.83  -563.926246    2      1      
iter:  32  14:42:25  -6.83  -4.22  -563.926166    2      1      
iter:  33  14:44:45  -7.13  -4.30  -563.925981    2      1      
iter:  34  14:47:06  -7.19  -4.34  -563.926067    2      1      
iter:  35  14:49:24  -6.93  -4.41  -563.926073    2      1      
iter:  36  14:51:46  -6.46  -4.13  -563.927365    2      1      
iter:  37  14:54:08  -6.49  -3.84  -563.926040    2      1      
iter:  38  14:56:26  -6.73  -4.02  -563.926069    2      1      
iter:  39  14:58:46  -7.02  -4.28  -563.926191    2      1      
iter:  40  15:01:07  -7.64  -4.48  -563.926118    2      1      

Converged after 40 iterations.

Dipole moment: (-45.163442, -26.985136, 0.133509) |e|*Ang

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

Kinetic:       +359.307177
Potential:     -479.742154
External:        +0.000000
XC:            -469.871561
Entropy (-ST):   -2.955753
Local:          +27.858297
--------------------------
Free energy:   -565.403995
Extrapolated:  -563.926118

Fermi level: -5.89370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94445    0.13871
  0   328     -5.89518    0.11193
  0   329     -5.89108    0.10966
  0   330     -5.88274    0.10503

  1   327     -5.94701    0.28009
  1   328     -5.93252    0.26482
  1   329     -5.92836    0.26035
  1   330     -5.91119    0.24161



Forces in eV/Ang:
  0 O    -0.00000    0.00646    1.72562
  1 Mn    0.00000   -0.04575   -2.46149
  2 Mn    0.00000    0.00001    2.77240
  3 O    -0.91866   -0.00241   -1.01811
  4 O     0.91866   -0.00241   -1.01811
  5 O     0.00000   -0.00422    0.35042
  6 O     0.00000   -0.03441   -0.70293
  7 Mn   -0.00000    0.16658    0.24959
  8 Mn   -0.00000    0.01656   -0.64725
  9 O     0.02729   -0.05165   -0.01664
 10 O    -0.02729   -0.05165   -0.01664
 11 O    -0.00000    0.18570    0.33456
 12 O    -0.00000    0.02686   -0.03116
 13 Mn    0.00000   -0.03426    0.00580
 14 Mn   -0.00000    0.01701    0.02200
 15 O    -0.00604    0.00226   -0.00170
 16 O     0.00604    0.00226   -0.00170
 17 O    -0.00000    0.03716    0.02946
 18 O    -0.00000    0.01262    0.00268
 19 Mn   -0.00000    0.02103    0.05237
 20 Mn    0.00000   -0.03698   -0.38350
 21 O    -0.02290    0.12397    0.11671
 22 O     0.02290    0.12397    0.11671
 23 O    -0.00000    0.01037   -0.04063
 24 O     0.00000   -0.01191    1.68875
 25 Mn   -0.00000    0.02834   -2.49243
 26 Mn    0.00000   -0.00033    2.76676
 27 O    -0.92320    0.00016   -1.01852
 28 O     0.92320    0.00016   -1.01852
 29 O    -0.00000    0.00945    0.40116
 30 O    -0.00000    0.04798   -0.69288
 31 Mn    0.00000   -0.01130    0.30040
 32 Mn    0.00000   -0.09114   -0.31099
 33 O     0.02772    0.01674   -0.04566
 34 O    -0.02772    0.01674   -0.04566
 35 O     0.00000   -0.27545    0.32087
 36 O     0.00000    0.00137    0.04889
 37 Mn   -0.00000    0.03263   -0.04577
 38 Mn   -0.00000    0.01129    0.01817
 39 O    -0.02713   -0.00682    0.01191
 40 O     0.02713   -0.00682    0.01191
 41 O     0.00000   -0.00736   -0.01096
 42 O     0.00000   -0.01739    0.00590
 43 Mn    0.00000   -0.02242   -0.01010
 44 Mn   -0.00000    0.12059    0.04440
 45 O     0.04749   -0.15751   -0.18797
 46 O    -0.04749   -0.15751   -0.18797
 47 O    -0.00000    0.06016    0.03050
 48 O    -0.00000    0.00887    1.66593
 49 Mn   -0.00000    0.01140   -2.39435
 50 Mn   -0.00000    0.00029    2.74435
 51 O    -0.91798    0.00217   -1.01639
 52 O     0.91798    0.00217   -1.01639
 53 O    -0.00000    0.00593    0.46673
 54 O     0.00000   -0.01226   -0.63302
 55 Mn    0.00000   -0.15621    0.23859
 56 Mn   -0.00000    0.04032   -0.09061
 57 O    -0.02364    0.03531    0.04340
 58 O     0.02364    0.03531    0.04340
 59 O    -0.00000    0.07832    0.35270
 60 O     0.00000   -0.02775    0.03533
 61 Mn    0.00000   -0.00889   -0.04334
 62 Mn    0.00000   -0.00934    0.00011
 63 O     0.00430   -0.00538    0.00874
 64 O    -0.00430   -0.00538    0.00874
 65 O    -0.00000    0.01112   -0.02866
 66 O    -0.00000    0.01556   -0.02048
 67 Mn    0.00000    0.00053    0.03223
 68 Mn    0.00000   -0.06519    0.07618
 69 O     0.01416    0.00531   -0.02498
 70 O    -0.01416    0.00531   -0.02498
 71 O     0.00000   -0.01976   -0.07579
 72 N     0.00000  -15.91924   -0.42072
 73 N    -0.00000   15.90852    1.13733

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    2.341730   23.482650    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.360803   23.546812    ( 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  16:25:13  -3.01   +inf  -564.195970    3      1      
iter:   2  16:27:40  -2.04  -2.49  -598.738313    3      1      
iter:   3  16:30:06  -2.46  -1.48  -564.839261    3      1      
iter:   4  16:32:29  -2.87  -2.25  -564.013757    3      1      
iter:   5  16:34:54  -3.34  -2.75  -563.962123    3      1      
iter:   6  16:37:19  -3.64  -3.05  -563.943207    3      1      
iter:   7  16:39:45  -4.03  -3.55  -563.941160    2      1      
iter:   8  16:42:08  -4.30  -3.66  -563.941764    2      1      
iter:   9  16:44:34  -4.42  -3.52  -563.943313    3      1      
iter:  10  16:47:01  -4.73  -3.53  -563.941427    3      1      
iter:  11  16:49:27  -4.87  -3.72  -563.942123    3      1      
iter:  12  16:51:54  -5.14  -3.34  -563.940316    3      1      
iter:  13  16:54:21  -5.35  -3.56  -563.940343    2      1      
iter:  14  16:56:49  -5.42  -3.91  -563.940694    2      1      
iter:  15  16:59:14  -5.73  -3.88  -563.939914    2      1      
iter:  16  17:01:40  -5.65  -3.74  -563.940329    2      1      
iter:  17  17:04:08  -5.75  -3.82  -563.940746    3      1      
iter:  18  17:06:32  -5.88  -3.83  -563.940825    2      1      
iter:  19  17:09:00  -6.15  -3.91  -563.939638    2      1      
iter:  20  17:11:26  -6.20  -4.13  -563.939920    2      1      
iter:  21  17:13:54  -6.45  -3.78  -563.940278    2      1      
iter:  22  17:16:19  -6.49  -4.20  -563.940026    2      1      
iter:  23  17:18:47  -6.21  -3.99  -563.939773    2      1      
iter:  24  17:21:15  -6.23  -3.92  -563.939634    2      1      
iter:  25  17:23:40  -6.31  -3.83  -563.940243    2      1      
iter:  26  17:26:07  -6.19  -4.21  -563.941141    2      1      
iter:  27  17:28:33  -6.43  -3.76  -563.939561    2      1      
iter:  28  17:31:01  -6.72  -4.10  -563.939721    2      1      
iter:  29  17:33:27  -6.56  -4.26  -563.939992    2      1      
iter:  30  17:35:55  -6.55  -4.01  -563.940267    2      1      
iter:  31  17:38:24  -6.50  -4.12  -563.939443    2      1      
iter:  32  17:40:50  -6.36  -4.17  -563.939721    2      1      
iter:  33  17:43:17  -6.45  -3.75  -563.940188    2      1      
iter:  34  17:45:44  -6.76  -4.22  -563.939938    2      1      
iter:  35  17:48:12  -6.70  -4.18  -563.939934    2      1      
iter:  36  17:50:36  -6.88  -4.18  -563.939548    2      1      
iter:  37  17:53:00  -6.88  -4.19  -563.940056    2      1      
iter:  38  17:55:25  -6.68  -4.39  -563.940545    2      1      
iter:  39  17:57:47  -6.61  -3.92  -563.939510    2      1      
iter:  40  18:00:12  -6.79  -4.16  -563.939681    2      1      
iter:  41  18:02:37  -6.69  -4.22  -563.939733    2      1      
iter:  42  18:05:03  -6.96  -4.00  -563.939999    2      1      
iter:  43  18:07:25  -7.10  -4.43  -563.939560    2      1      
iter:  44  18:09:51  -7.13  -4.43  -563.939547    2      1      
iter:  45  18:12:15  -6.93  -4.09  -563.939985    2      1      
iter:  46  18:14:37  -6.94  -4.34  -563.939868    2      1      
iter:  47  18:16:59  -6.68  -4.22  -563.940245    2      1      
iter:  48  18:19:21  -6.84  -3.97  -563.939449    2      1      
iter:  49  18:21:44  -7.10  -4.30  -563.939840    2      1      
iter:  50  18:24:07  -7.46  -4.61  -563.939917    2      1      

Converged after 50 iterations.

Dipole moment: (-45.163553, -26.987494, 0.136686) |e|*Ang

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

Kinetic:       +359.219284
Potential:     -479.687096
External:        +0.000000
XC:            -469.840494
Entropy (-ST):   -2.955291
Local:          +27.846036
--------------------------
Free energy:   -565.417562
Extrapolated:  -563.939917

Fermi level: -5.89187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94232    0.13856
  0   328     -5.89372    0.11214
  0   329     -5.88938    0.10972
  0   330     -5.88138    0.10529

  1   327     -5.94588    0.28081
  1   328     -5.93096    0.26510
  1   329     -5.92642    0.26023
  1   330     -5.90900    0.24120



Forces in eV/Ang:
  0 O    -0.00000    0.00649    1.72292
  1 Mn    0.00000   -0.04495   -2.46942
  2 Mn    0.00000   -0.00013    2.77215
  3 O    -0.91901   -0.00209   -1.01947
  4 O     0.91901   -0.00209   -1.01947
  5 O     0.00000   -0.00425    0.34890
  6 O     0.00000   -0.03449   -0.70564
  7 Mn   -0.00000    0.16614    0.24922
  8 Mn   -0.00000    0.01602   -0.64779
  9 O     0.02709   -0.05194   -0.01790
 10 O    -0.02709   -0.05194   -0.01790
 11 O    -0.00000    0.18538    0.33404
 12 O    -0.00000    0.02672   -0.03150
 13 Mn    0.00000   -0.03519    0.00507
 14 Mn   -0.00000    0.01570    0.02033
 15 O    -0.00667    0.00209   -0.00230
 16 O     0.00667    0.00209   -0.00230
 17 O    -0.00000    0.03728    0.02697
 18 O    -0.00000    0.01324    0.00324
 19 Mn   -0.00000    0.02052    0.05107
 20 Mn    0.00000   -0.03370   -0.36545
 21 O    -0.02317    0.12407    0.11596
 22 O     0.02317    0.12407    0.11596
 23 O    -0.00000    0.01220   -0.03068
 24 O     0.00000   -0.01303    1.68612
 25 Mn   -0.00000    0.02751   -2.50043
 26 Mn    0.00000   -0.00072    2.76673
 27 O    -0.92354   -0.00027   -1.01993
 28 O     0.92354   -0.00027   -1.01993
 29 O    -0.00000    0.00901    0.39980
 30 O    -0.00000    0.04809   -0.69488
 31 Mn    0.00000   -0.01133    0.29961
 32 Mn    0.00000   -0.09061   -0.31175
 33 O     0.02751    0.01674   -0.04698
 34 O    -0.02751    0.01674   -0.04698
 35 O     0.00000   -0.27512    0.32036
 36 O     0.00000    0.00125    0.04833
 37 Mn   -0.00000    0.03258   -0.04650
 38 Mn   -0.00000    0.01302    0.01645
 39 O    -0.02758   -0.00689    0.01153
 40 O     0.02758   -0.00689    0.01153
 41 O     0.00000   -0.00814   -0.01413
 42 O     0.00000   -0.01785    0.00651
 43 Mn    0.00000   -0.02291   -0.00677
 44 Mn   -0.00000    0.11862    0.05241
 45 O     0.04179   -0.15509   -0.17507
 46 O    -0.04179   -0.15509   -0.17507
 47 O    -0.00000    0.05808    0.04122
 48 O    -0.00000    0.00997    1.66337
 49 Mn   -0.00000    0.01141   -2.40089
 50 Mn   -0.00000    0.00080    2.74435
 51 O    -0.91828    0.00227   -1.01784
 52 O     0.91828    0.00227   -1.01784
 53 O    -0.00000    0.00645    0.46540
 54 O     0.00000   -0.01229   -0.63486
 55 Mn    0.00000   -0.15574    0.23829
 56 Mn   -0.00000    0.04041   -0.09148
 57 O    -0.02384    0.03559    0.04224
 58 O     0.02384    0.03559    0.04224
 59 O    -0.00000    0.07828    0.35242
 60 O     0.00000   -0.02760    0.03421
 61 Mn    0.00000   -0.00769   -0.04276
 62 Mn    0.00000   -0.00983   -0.00066
 63 O     0.00403   -0.00497    0.00804
 64 O    -0.00403   -0.00497    0.00804
 65 O    -0.00000    0.01123   -0.03044
 66 O    -0.00000    0.01557   -0.02095
 67 Mn    0.00000    0.00127    0.03045
 68 Mn    0.00000   -0.06439    0.08126
 69 O     0.01379    0.00374   -0.02374
 70 O    -0.01379    0.00374   -0.02374
 71 O     0.00000   -0.01965   -0.07144
 72 N     0.00000  -15.77142   -0.61273
 73 N    -0.00000   15.72161    1.36178

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    2.339891   23.477070    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.361193   23.563131    ( 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  19:30:43  -2.63   +inf  -565.169531    3      1      
iter:   2  19:33:07  -1.47  -2.15  -660.649297    36     1      
iter:   3  19:35:29  -2.08  -1.24  -580.521683    4      1      
iter:   4  19:37:49  -2.03  -1.73  -564.669616    36     1      
iter:   5  19:40:12  -2.44  -2.32  -564.054907    3      1      
iter:   6  19:42:34  -2.71  -2.94  -564.003752    3      1      
iter:   7  19:44:52  -3.06  -3.13  -564.023880    3      1      
iter:   8  19:47:11  -3.23  -3.07  -564.029858    3      1      
iter:   9  19:49:32  -3.50  -2.90  -564.008325    3      1      
iter:  10  19:51:55  -3.76  -3.15  -564.011728    3      1      
iter:  11  19:54:17  -4.04  -3.15  -564.007748    3      1      
iter:  12  19:56:38  -4.14  -3.37  -564.004139    3      1      
iter:  13  19:58:58  -4.40  -3.46  -564.003817    3      1      
iter:  14  20:01:21  -4.59  -3.55  -564.004378    3      1      
iter:  15  20:03:45  -4.75  -3.55  -564.006023    2      1      
iter:  16  20:06:07  -4.84  -3.58  -564.005108    2      1      
iter:  17  20:08:29  -4.92  -3.42  -564.004569    2      1      
iter:  18  20:10:51  -5.22  -3.31  -564.003005    3      1      
iter:  19  20:13:12  -5.39  -3.74  -564.002495    2      1      
iter:  20  20:15:36  -5.48  -3.85  -564.002290    2      1      
iter:  21  20:17:59  -5.77  -3.81  -564.001873    3      1      
iter:  22  20:20:22  -5.91  -3.86  -564.001732    2      1      
iter:  23  20:22:44  -5.66  -4.01  -564.007771    2      1      
iter:  24  20:25:06  -5.79  -3.36  -564.002262    2      1      
iter:  25  20:27:29  -5.90  -3.98  -564.002035    2      1      
iter:  26  20:29:52  -6.10  -3.91  -564.002409    2      1      
iter:  27  20:32:15  -6.19  -3.93  -564.002208    2      1      
