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

User:   hao@node036.cluster
Date:   Sun Jan 16 18:33:20 2022
Arch:   x86_64
Pid:    90326
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Mn-setup:
  name: Manganese
  id: c9b4ded0a42dd1611dd32bf1d08664ba
  Z: 25
  valence: 15
  core: 10
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Mn.RPBE.gz
  cutoffs: 1.21(comp), 2.14(filt), 0.86(core), lmax=2
  valence states:
                energy  radius
    3s(2.00)   -85.954   1.275
    4s(2.00)    -5.040   1.275
    3p(6.00)   -54.618   1.281
    4p(0.00)    -1.367   1.281
    3d(5.00)    -6.715   1.138
    *d          20.497   1.138

  Using partial waves for Mn as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -857491.641883

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 2

  ( 1  0  0)  (-1  0  0)
  ( 0  1  0)  ( 0  1  0)
  ( 0  0  1)  ( 0  0  1)

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/9
   1:     0.00000000    0.33333333    0.00000000          2/9
   2:     0.33333333    0.00000000    0.00000000          2/9
   3:     0.33333333    0.33333333    0.00000000          4/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 36*48*180 grid
  Fine grid: 72*96*360 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*96*360 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 136.84 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               
          OMn  ON  MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O    Mn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.930375   22.712785    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.728507   22.728161    ( 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  18:36:53  +0.79   +inf  -614.300404    2      1      
iter:   2  18:39:25  -0.03  -1.08  -606.663251    37     1      
iter:   3  18:41:56  +1.20  -1.10  -1572.428659    35     1      
iter:   4  18:44:28  +0.63  -0.80  -1268.402473    36     1      
iter:   5  18:47:00  -0.27  -0.84  -913.957449    36     1      
iter:   6  18:49:32  -0.48  -0.90  -636.332694    3      1      
iter:   7  18:52:11  +0.86  -1.20  -769.079686    32     1      
iter:   8  18:54:39  +0.88  -1.05  -716.069934    4      1      
iter:   9  18:57:05  -0.37  -1.12  -583.412741    36     1      
iter:  10  18:59:35  -0.41  -1.32  -617.687827    37     1      
iter:  11  19:02:05  -0.67  -1.24  -637.412352    32     1      
iter:  12  19:04:38  -0.52  -1.21  -671.457638    39     1      
iter:  13  19:07:09  -0.62  -1.17  -578.949982    39     1      
iter:  14  19:09:40  -1.29  -1.37  -564.873866    4      1      
iter:  15  19:12:11  -0.77  -1.44  -637.338349    34     1      
iter:  16  19:14:39  -1.36  -1.26  -557.938693    34     1      
iter:  17  19:17:10  -1.59  -1.57  -557.765541    3      1      
iter:  18  19:19:40  -1.95  -1.58  -557.801476    3      1      
iter:  19  19:22:10  -1.82  -1.60  -575.036158    3      1      
iter:  20  19:24:51  -2.17  -1.42  -561.181932    4      1      
iter:  21  19:27:13  -2.01  -1.56  -557.682524    3      1      
iter:  22  19:29:44  -1.65  -1.70  -563.162028    3      1      
iter:  23  19:32:12  -1.73  -1.62  -569.046880    35     1      
iter:  24  19:34:41  -1.91  -1.57  -576.595219    37     1      
iter:  25  19:37:12  -2.56  -1.45  -570.877566    3      1      
iter:  26  19:39:43  -1.63  -1.53  -577.388549    3      1      
iter:  27  19:42:10  -1.91  -1.44  -557.064134    3      1      
iter:  28  19:44:37  -2.23  -1.89  -556.350001    3      1      
iter:  29  19:47:06  -2.48  -1.93  -556.906704    4      1      
iter:  30  19:49:38  -3.12  -1.87  -556.262786    3      1      
iter:  31  19:52:07  -3.25  -1.92  -556.462355    3      1      
iter:  32  19:54:34  -2.71  -1.90  -557.052114    3      1      
iter:  33  19:57:10  -2.39  -1.92  -560.198119    3      1      
iter:  34  19:59:44  -2.80  -1.75  -557.916955    3      1      
iter:  35  20:02:04  -2.49  -1.88  -556.324013    3      1      
iter:  36  20:04:34  -2.49  -2.19  -557.926987    4      1      
iter:  37  20:06:59  -2.39  -2.00  -557.204137    4      1      
iter:  38  20:09:27  -2.73  -2.11  -557.159423    3      1      
iter:  39  20:11:56  -2.83  -2.02  -556.462560    3      1      
iter:  40  20:14:23  -2.90  -2.32  -556.202787    3      1      
iter:  41  20:16:49  -3.46  -2.31  -556.100561    3      1      
iter:  42  20:19:19  -3.65  -2.42  -556.116525    2      1      
iter:  43  20:21:45  -3.29  -2.47  -556.446594    3      1      
iter:  44  20:24:15  -3.32  -2.27  -556.180602    4      1      
iter:  45  20:26:42  -3.21  -2.45  -556.470159    3      1      
iter:  46  20:29:13  -3.16  -2.32  -556.162765    2      1      
iter:  47  20:31:49  -3.47  -2.56  -556.073933    3      1      
iter:  48  20:34:07  -4.08  -2.63  -556.015446    3      1      
iter:  49  20:36:31  -4.46  -2.75  -556.026154    3      1      
iter:  50  20:39:01  -4.95  -2.74  -556.017529    3      1      
iter:  51  20:41:29  -4.47  -2.79  -556.050160    3      1      
iter:  52  20:43:56  -4.04  -2.64  -556.074661    2      1      
iter:  53  20:46:26  -3.85  -2.68  -556.064918    3      1      
iter:  54  20:48:55  -3.84  -2.75  -556.070553    3      1      
iter:  55  20:51:22  -3.73  -2.67  -556.124654    3      1      
iter:  56  20:53:52  -4.05  -2.58  -556.024462    3      1      
iter:  57  20:56:18  -4.58  -2.81  -556.024113    3      1      
iter:  58  20:58:48  -5.05  -2.86  -556.010537    2      1      
iter:  59  21:01:15  -4.97  -2.96  -556.024212    3      1      
iter:  60  21:03:56  -4.37  -2.90  -556.031761    3      1      
iter:  61  21:06:17  -4.29  -2.89  -556.048668    3      1      
iter:  62  21:08:43  -3.95  -2.88  -556.069996    3      1      
iter:  63  21:11:12  -3.87  -2.71  -556.209223    3      1      
iter:  64  21:13:41  -4.07  -2.44  -556.029814    3      1      
iter:  65  21:16:09  -4.73  -2.95  -556.013978    3      1      
iter:  66  21:18:38  -5.25  -3.09  -556.011977    2      1      
iter:  67  21:21:06  -5.68  -3.16  -556.013154    2      1      
iter:  68  21:23:34  -4.59  -3.18  -556.039761    3      1      
iter:  69  21:26:03  -4.47  -2.90  -556.033685    3      1      
iter:  70  21:28:29  -4.21  -3.08  -556.103635    3      1      
iter:  71  21:30:59  -4.34  -2.60  -556.021016    2      1      
iter:  72  21:33:28  -4.58  -3.16  -556.017807    2      1      
iter:  73  21:36:10  -5.36  -3.21  -556.013220    2      1      
iter:  74  21:38:27  -5.81  -3.38  -556.012838    3      1      
iter:  75  21:40:51  -6.21  -3.43  -556.013005    2      1      
iter:  76  21:43:21  -4.65  -3.47  -556.095056    2      1      
iter:  77  21:45:46  -4.67  -2.72  -556.016331    3      1      
iter:  78  21:48:10  -4.99  -3.29  -556.014775    2      1      
iter:  79  21:50:38  -5.17  -3.52  -556.015808    2      1      
iter:  80  21:53:07  -5.49  -3.44  -556.014717    3      1      
iter:  81  21:55:36  -6.15  -3.53  -556.013928    3      1      
iter:  82  21:58:02  -6.15  -3.74  -556.013715    2      1      
iter:  83  22:00:32  -5.58  -3.73  -556.026374    2      1      
iter:  84  22:02:57  -5.55  -3.16  -556.013650    2      1      
iter:  85  22:05:31  -5.70  -3.72  -556.014510    2      1      
iter:  86  22:08:04  -5.82  -3.68  -556.014826    3      1      
iter:  87  22:10:23  -6.15  -3.59  -556.013949    3      1      
iter:  88  22:12:50  -6.92  -3.89  -556.014154    2      1      
iter:  89  22:15:19  -6.71  -3.90  -556.013446    2      1      
iter:  90  22:17:46  -6.81  -3.76  -556.014406    2      1      
iter:  91  22:20:14  -6.31  -3.84  -556.014783    2      1      
iter:  92  22:22:42  -6.00  -3.76  -556.014784    3      1      
iter:  93  22:25:08  -5.93  -3.66  -556.014105    3      1      
iter:  94  22:27:36  -6.41  -3.82  -556.013803    2      1      
iter:  95  22:30:03  -6.46  -3.91  -556.015358    2      1      
iter:  96  22:32:28  -6.77  -3.80  -556.013968    2      1      
iter:  97  22:34:56  -7.05  -3.98  -556.013930    2      1      
iter:  98  22:37:35  -6.77  -3.99  -556.014370    2      1      
iter:  99  22:40:01  -6.17  -3.95  -556.014980    3      1      
iter: 100  22:42:27  -6.40  -3.78  -556.014645    2      1      
iter: 101  22:44:53  -6.50  -4.07  -556.013595    2      1      
iter: 102  22:47:20  -6.66  -3.88  -556.014207    2      1      
iter: 103  22:49:47  -7.23  -4.08  -556.014368    2      1      
iter: 104  22:52:17  -7.52  -4.14  -556.014197    2      1      

Converged after 104 iterations.

Dipole moment: (-45.189998, -26.685592, -0.467079) |e|*Ang

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

Kinetic:       +318.257842
Potential:     -443.736652
External:        +0.000000
XC:            -456.857376
Entropy (-ST):   -3.041197
Local:          +27.842587
--------------------------
Free energy:   -557.534796
Extrapolated:  -556.014197

Fermi level: -6.50437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.54792    0.13493
  0   328     -6.50137    0.10945
  0   329     -6.48322    0.09941
  0   330     -6.47472    0.09476

  1   327     -6.54515    0.26692
  1   328     -6.53873    0.26003
  1   329     -6.53002    0.25057
  1   330     -6.51947    0.23897



Forces in eV/Ang:
  0 O    -0.00000    0.00451    1.74459
  1 Mn    0.00000   -0.03779   -2.49202
  2 Mn    0.00000   -0.00026    2.76001
  3 O    -0.92098   -0.00163   -1.01759
  4 O     0.92098   -0.00163   -1.01759
  5 O     0.00000   -0.00536    0.34108
  6 O     0.00000   -0.03236   -0.70531
  7 Mn   -0.00000    0.16039    0.24768
  8 Mn   -0.00000    0.00687   -0.61515
  9 O     0.03044   -0.05035   -0.02381
 10 O    -0.03044   -0.05035   -0.02381
 11 O    -0.00000    0.18455    0.33191
 12 O    -0.00000    0.01092   -0.16489
 13 Mn   -0.00000    0.14491    0.00233
 14 Mn   -0.00000    0.03419    0.07996
 15 O    -0.00849    0.00272    0.00312
 16 O     0.00849    0.00272    0.00312
 17 O    -0.00000    0.25958   -1.16479
 18 O     0.00000   -0.08624   -0.11521
 19 Mn   -0.00000    0.07896    0.21246
 20 Mn   -0.00000    0.11089    2.90568
 21 O     0.03164    0.00671   -0.01042
 22 O    -0.03164    0.00671   -0.01042
 23 O     0.00000   -0.02094   -0.18210
 24 O     0.00000   -0.01250    1.69976
 25 Mn   -0.00000    0.03409   -2.52447
 26 Mn    0.00000   -0.00111    2.75383
 27 O    -0.92565   -0.00051   -1.01759
 28 O     0.92565   -0.00051   -1.01759
 29 O    -0.00000    0.01006    0.40308
 30 O    -0.00000    0.04681   -0.69452
 31 Mn    0.00000   -0.01082    0.29699
 32 Mn    0.00000   -0.08415   -0.29879
 33 O     0.02915    0.01611   -0.04513
 34 O    -0.02915    0.01611   -0.04513
 35 O     0.00000   -0.27429    0.31747
 36 O    -0.00000    0.04150    0.06446
 37 Mn    0.00000   -0.13107   -0.02933
 38 Mn    0.00000   -0.00747    0.08109
 39 O    -0.04946   -0.00879    0.02787
 40 O     0.04946   -0.00879    0.02787
 41 O     0.00000   -0.11033   -1.00880
 42 O    -0.00000    0.08327   -0.12207
 43 Mn    0.00000   -0.03408    0.31582
 44 Mn    0.00000   -0.32544    2.70497
 45 O     1.33805   -0.01177   -1.72810
 46 O    -1.33805   -0.01177   -1.72810
 47 O    -0.00000    0.09792   -0.11022
 48 O    -0.00000    0.01072    1.68472
 49 Mn    0.00000   -0.00297   -2.41374
 50 Mn   -0.00000    0.00120    2.73221
 51 O    -0.92070    0.00213   -1.01548
 52 O     0.92070    0.00213   -1.01548
 53 O    -0.00000    0.00731    0.46247
 54 O     0.00000   -0.01235   -0.63632
 55 Mn    0.00000   -0.14976    0.23564
 56 Mn   -0.00000    0.04616   -0.05451
 57 O    -0.02030    0.03416    0.03755
 58 O     0.02030    0.03416    0.03755
 59 O    -0.00000    0.07759    0.35363
 60 O     0.00000   -0.05651   -0.04099
 61 Mn   -0.00000    0.01173   -0.09173
 62 Mn    0.00000   -0.01097    0.01906
 63 O     0.00832   -0.00249    0.01560
 64 O    -0.00832   -0.00249    0.01560
 65 O     0.00000    0.00387   -0.05065
 66 O    -0.00000    0.01551   -0.04923
 67 Mn    0.00000   -0.04475    0.21365
 68 Mn    0.00000   -0.14327    0.20948
 69 O     0.08398    0.20165   -0.16653
 70 O    -0.08398    0.20165   -0.16653
 71 O     0.00000   -0.02745   -0.26973
 72 N    -0.00000    6.91284    0.39592
 73 N     0.00000   -7.13472    0.29313

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.932448   22.702170    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.725835   22.715640    ( 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  00:05:40  -3.41   +inf  -556.475773    3      1      
iter:   2  00:08:13  -1.92  -2.34  -589.183770    37     1      
iter:   3  00:10:55  -2.13  -1.53  -561.266293    37     1      
iter:   4  00:13:19  -2.59  -1.86  -556.766112    3      1      
iter:   5  00:15:47  -2.66  -2.34  -556.185197    3      1      
iter:   6  00:18:19  -3.02  -2.61  -556.036732    3      1      
iter:   7  00:20:47  -3.46  -3.36  -556.044557    3      1      
iter:   8  00:23:19  -3.74  -3.43  -556.047510    2      1      
iter:   9  00:25:47  -4.01  -3.26  -556.038567    3      1      
iter:  10  00:28:19  -4.25  -3.80  -556.043809    2      1      
iter:  11  00:30:47  -4.45  -3.45  -556.044341    2      1      
iter:  12  00:33:18  -4.59  -3.40  -556.043558    2      1      
iter:  13  00:35:47  -4.94  -3.44  -556.044886    2      1      
iter:  14  00:38:13  -5.10  -3.37  -556.041843    2      1      
iter:  15  00:40:55  -4.81  -3.60  -556.046016    2      1      
iter:  16  00:43:17  -4.92  -3.18  -556.040730    2      1      
iter:  17  00:45:48  -5.49  -3.60  -556.042685    2      1      
iter:  18  00:48:17  -5.86  -3.52  -556.042317    2      1      
iter:  19  00:50:49  -5.82  -3.52  -556.040853    2      1      
iter:  20  00:53:17  -6.01  -3.68  -556.042314    2      1      
iter:  21  00:55:49  -5.24  -3.52  -556.041034    2      1      
iter:  22  00:58:17  -5.41  -3.30  -556.041210    2      1      
iter:  23  01:00:48  -5.30  -3.71  -556.040579    2      1      
iter:  24  01:03:16  -5.74  -3.65  -556.041431    2      1      
iter:  25  01:05:37  -5.86  -3.59  -556.040575    2      1      
iter:  26  01:07:57  -5.90  -3.69  -556.039561    3      1      
iter:  27  01:10:19  -5.24  -3.87  -556.041119    2      1      
iter:  28  01:12:51  -5.44  -3.26  -556.040471    2      1      
iter:  29  01:15:05  -5.89  -3.77  -556.040262    2      1      
iter:  30  01:17:24  -6.53  -3.71  -556.039906    2      1      
iter:  31  01:19:44  -7.06  -3.88  -556.039932    2      1      
iter:  32  01:22:07  -6.29  -3.87  -556.039386    2      1      
iter:  33  01:24:28  -6.14  -3.94  -556.038667    2      1      
iter:  34  01:26:47  -5.80  -4.01  -556.038686    2      1      
iter:  35  01:29:05  -6.17  -3.86  -556.040054    2      1      
iter:  36  01:31:26  -6.50  -3.80  -556.039189    2      1      
iter:  37  01:33:45  -6.83  -4.02  -556.039346    2      1      
iter:  38  01:36:05  -7.02  -4.01  -556.039253    2      1      
iter:  39  01:38:25  -6.87  -4.01  -556.039390    2      1      
iter:  40  01:40:44  -7.05  -4.05  -556.039079    2      1      
iter:  41  01:43:18  -6.16  -4.13  -556.037803    2      1      
iter:  42  01:45:33  -6.26  -3.75  -556.038470    2      1      
iter:  43  01:47:49  -6.60  -4.26  -556.038692    2      1      
iter:  44  01:50:10  -7.14  -4.43  -556.038896    2      1      
iter:  45  01:52:29  -7.48  -4.26  -556.038599    2      1      

Converged after 45 iterations.

Dipole moment: (-45.190498, -26.685900, -0.464661) |e|*Ang

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

Kinetic:       +318.308216
Potential:     -443.586250
External:        +0.000000
XC:            -457.029578
Entropy (-ST):   -3.041675
Local:          +27.789851
--------------------------
Free energy:   -557.559436
Extrapolated:  -556.038599

Fermi level: -6.50162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.54530    0.13500
  0   328     -6.49862    0.10945
  0   329     -6.48041    0.09937
  0   330     -6.47175    0.09464

  1   327     -6.54296    0.26751
  1   328     -6.53568    0.25970
  1   329     -6.52744    0.25076
  1   330     -6.51681    0.23907



Forces in eV/Ang:
  0 O    -0.00000    0.00490    1.74731
  1 Mn    0.00000   -0.03768   -2.48772
  2 Mn    0.00000   -0.00000    2.76282
  3 O    -0.91930   -0.00201   -1.01454
  4 O     0.91930   -0.00201   -1.01454
  5 O     0.00000   -0.00515    0.34233
  6 O     0.00000   -0.03229   -0.70401
  7 Mn   -0.00000    0.15990    0.24784
  8 Mn   -0.00000    0.00672   -0.61444
  9 O     0.02963   -0.05082   -0.02311
 10 O    -0.02963   -0.05082   -0.02311
 11 O    -0.00000    0.18445    0.33283
 12 O    -0.00000    0.01106   -0.16599
 13 Mn   -0.00000    0.14626   -0.00071
 14 Mn   -0.00000    0.03459    0.08083
 15 O    -0.00867    0.00148    0.00214
 16 O     0.00867    0.00148    0.00214
 17 O    -0.00000    0.26769   -1.18422
 18 O     0.00000   -0.08812   -0.11663
 19 Mn   -0.00000    0.07687    0.20661
 20 Mn   -0.00000    0.09241    2.91348
 21 O     0.03375    0.00629   -0.01467
 22 O    -0.03375    0.00629   -0.01467
 23 O     0.00000   -0.02169   -0.18132
 24 O     0.00000   -0.01224    1.70241
 25 Mn   -0.00000    0.03472   -2.52107
 26 Mn    0.00000   -0.00075    2.75688
 27 O    -0.92396   -0.00001   -1.01460
 28 O     0.92396   -0.00001   -1.01460
 29 O    -0.00000    0.01041    0.40483
 30 O    -0.00000    0.04694   -0.69361
 31 Mn    0.00000   -0.01024    0.29736
 32 Mn    0.00000   -0.08301   -0.29849
 33 O     0.02841    0.01658   -0.04427
 34 O    -0.02841    0.01658   -0.04427
 35 O     0.00000   -0.27390    0.31845
 36 O    -0.00000    0.04137    0.06492
 37 Mn    0.00000   -0.13080   -0.02958
 38 Mn    0.00000   -0.00851    0.08212
 39 O    -0.05032   -0.00844    0.02727
 40 O     0.05032   -0.00844    0.02727
 41 O     0.00000   -0.11686   -1.02642
 42 O    -0.00000    0.08542   -0.12369
 43 Mn    0.00000   -0.03401    0.30821
 44 Mn    0.00000   -0.30990    2.71131
 45 O     1.38711   -0.01137   -1.77521
 46 O    -1.38711   -0.01137   -1.77521
 47 O    -0.00000    0.09851   -0.10970
 48 O    -0.00000    0.01007    1.68775
 49 Mn    0.00000   -0.00373   -2.41022
 50 Mn   -0.00000    0.00058    2.73520
 51 O    -0.91901    0.00199   -1.01238
 52 O     0.91901    0.00199   -1.01238
 53 O    -0.00000    0.00690    0.46435
 54 O     0.00000   -0.01256   -0.63521
 55 Mn    0.00000   -0.14986    0.23592
 56 Mn   -0.00000    0.04507   -0.05403
 57 O    -0.02105    0.03418    0.03823
 58 O     0.02105    0.03418    0.03823
 59 O    -0.00000    0.07737    0.35481
 60 O     0.00000   -0.05711   -0.04010
 61 Mn   -0.00000    0.01141   -0.09658
 62 Mn    0.00000   -0.01006    0.01775
 63 O     0.00795   -0.00161    0.01477
 64 O    -0.00795   -0.00161    0.01477
 65 O     0.00000    0.00347   -0.05426
 66 O    -0.00000    0.01536   -0.04990
 67 Mn    0.00000   -0.04220    0.20671
 68 Mn    0.00000   -0.14584    0.20551
 69 O     0.08632    0.20299   -0.17038
 70 O    -0.08632    0.20299   -0.17038
 71 O     0.00000   -0.02721   -0.27135
 72 N    -0.00000    6.89794    0.42295
 73 N     0.00000   -7.10964    0.36950

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.934516   22.696408    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.724389   22.710907    ( 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  02:57:43  -3.89   +inf  -556.295037    3      1      
iter:   2  03:00:11  -1.94  -2.45  -592.875712    4      1      
iter:   3  03:02:35  -2.37  -1.43  -556.578816    3      1      
iter:   4  03:05:03  -2.85  -2.38  -556.125799    3      1      
iter:   5  03:07:30  -3.17  -2.85  -556.204062    3      1      
iter:   6  03:09:57  -3.69  -2.56  -556.076017    3      1      
iter:   7  03:12:23  -4.23  -3.06  -556.065728    3      1      
iter:   8  03:14:54  -4.53  -3.48  -556.070195    2      1      
iter:   9  03:17:24  -4.83  -3.25  -556.067505    2      1      
iter:  10  03:20:06  -4.95  -3.35  -556.066781    2      1      
iter:  11  03:22:24  -4.60  -3.35  -556.070440    3      1      
iter:  12  03:24:49  -4.44  -3.13  -556.070716    3      1      
iter:  13  03:27:18  -4.85  -3.10  -556.062888    3      1      
iter:  14  03:29:46  -5.24  -3.59  -556.062570    2      1      
iter:  15  03:32:09  -5.83  -3.65  -556.061299    2      1      
iter:  16  03:34:36  -6.35  -3.76  -556.061208    2      1      
iter:  17  03:37:05  -5.87  -3.77  -556.059375    2      1      
iter:  18  03:39:33  -5.87  -3.78  -556.061402    2      1      
iter:  19  03:42:00  -5.53  -3.66  -556.060121    3      1      
iter:  20  03:44:29  -6.00  -3.66  -556.060271    2      1      
iter:  21  03:46:55  -6.13  -3.87  -556.059519    2      1      
iter:  22  03:49:22  -6.32  -4.06  -556.059303    2      1      
iter:  23  03:51:59  -6.19  -4.13  -556.059416    2      1      
iter:  24  03:54:20  -6.40  -4.04  -556.058944    2      1      
iter:  25  03:56:45  -6.79  -4.12  -556.059527    2      1      
iter:  26  03:59:09  -5.98  -4.17  -556.059127    2      1      
iter:  27  04:01:32  -5.89  -3.48  -556.059881    2      1      
iter:  28  04:03:55  -6.54  -3.85  -556.059367    2      1      
iter:  29  04:06:13  -7.19  -4.23  -556.059345    2      1      
iter:  30  04:08:33  -7.67  -4.22  -556.059370    2      1      

Converged after 30 iterations.

Dipole moment: (-45.190642, -26.686342, -0.461863) |e|*Ang

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

Kinetic:       +318.620564
Potential:     -443.839343
External:        +0.000000
XC:            -457.107119
Entropy (-ST):   -3.041034
Local:          +27.787045
--------------------------
Free energy:   -557.579887
Extrapolated:  -556.059370

Fermi level: -6.49972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.54304    0.13481
  0   328     -6.49751    0.10988
  0   329     -6.47852    0.09938
  0   330     -6.46998    0.09471

  1   327     -6.54182    0.26832
  1   328     -6.53320    0.25907
  1   329     -6.52625    0.25152
  1   330     -6.51453    0.23864



Forces in eV/Ang:
  0 O    -0.00000    0.00486    1.74510
  1 Mn    0.00000   -0.03741   -2.49410
  2 Mn   -0.00000    0.00022    2.76314
  3 O    -0.91946   -0.00170   -1.01536
  4 O     0.91946   -0.00170   -1.01536
  5 O     0.00000   -0.00540    0.34104
  6 O     0.00000   -0.03220   -0.70467
  7 Mn   -0.00000    0.15969    0.24777
  8 Mn   -0.00000    0.00597   -0.61562
  9 O     0.02995   -0.05093   -0.02393
 10 O    -0.02995   -0.05093   -0.02393
 11 O    -0.00000    0.18425    0.33136
 12 O    -0.00000    0.01039   -0.16714
 13 Mn   -0.00000    0.14536   -0.00225
 14 Mn   -0.00000    0.03450    0.07832
 15 O    -0.00872    0.00231    0.00118
 16 O     0.00872    0.00231    0.00118
 17 O    -0.00000    0.27338   -1.19553
 18 O     0.00000   -0.08868   -0.11485
 19 Mn   -0.00000    0.07439    0.19915
 20 Mn   -0.00000    0.08510    2.91796
 21 O     0.03313    0.00487   -0.01640
 22 O    -0.03313    0.00487   -0.01640
 23 O     0.00000   -0.02260   -0.18037
 24 O     0.00000   -0.01247    1.70026
 25 Mn   -0.00000    0.03466   -2.52753
 26 Mn    0.00000   -0.00106    2.75704
 27 O    -0.92415   -0.00014   -1.01546
 28 O     0.92415   -0.00014   -1.01546
 29 O    -0.00000    0.01040    0.40336
 30 O    -0.00000    0.04677   -0.69416
 31 Mn    0.00000   -0.01042    0.29711
 32 Mn    0.00000   -0.08237   -0.29981
 33 O     0.02866    0.01640   -0.04515
 34 O    -0.02866    0.01640   -0.04515
 35 O     0.00000   -0.27391    0.31696
 36 O    -0.00000    0.04046    0.06332
 37 Mn    0.00000   -0.13103   -0.02919
 38 Mn    0.00000   -0.00730    0.07948
 39 O    -0.05071   -0.00855    0.02652
 40 O     0.05071   -0.00855    0.02652
 41 O     0.00000   -0.12114   -1.03792
 42 O    -0.00000    0.08601   -0.12190
 43 Mn    0.00000   -0.03360    0.29951
 44 Mn    0.00000   -0.30493    2.71649
 45 O     1.40869   -0.00873   -1.80952
 46 O    -1.40869   -0.00873   -1.80952
 47 O    -0.00000    0.09960   -0.10915
 48 O    -0.00000    0.01035    1.68564
 49 Mn    0.00000   -0.00400   -2.41656
 50 Mn   -0.00000    0.00065    2.73541
 51 O    -0.91912    0.00183   -1.01314
 52 O     0.91912    0.00183   -1.01314
 53 O    -0.00000    0.00716    0.46281
 54 O     0.00000   -0.01245   -0.63548
 55 Mn    0.00000   -0.14945    0.23572
 56 Mn   -0.00000    0.04528   -0.05533
 57 O    -0.02076    0.03449    0.03749
 58 O     0.02076    0.03449    0.03749
 59 O    -0.00000    0.07750    0.35382
 60 O     0.00000   -0.05594   -0.04217
 61 Mn   -0.00000    0.01294   -0.09485
 62 Mn    0.00000   -0.01183    0.01574
 63 O     0.00794   -0.00194    0.01376
 64 O    -0.00794   -0.00194    0.01376
 65 O     0.00000    0.00367   -0.05496
 66 O    -0.00000    0.01532   -0.04854
 67 Mn    0.00000   -0.03999    0.19935
 68 Mn    0.00000   -0.14757    0.20586
 69 O     0.08569    0.20370   -0.17154
 70 O    -0.08569    0.20370   -0.17154
 71 O     0.00000   -0.02731   -0.27406
 72 N    -0.00000    6.95040    0.39768
 73 N     0.00000   -7.15861    0.32418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.936325   22.689277    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.722164   22.705465    ( 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  05:41:36  -2.87   +inf  -562.773162    3      1      
iter:   2  05:44:03  +0.30  -1.72  -1076.018077    33     1      
iter:   3  05:46:28  -1.17  -0.91  -677.972875    36     1      
iter:   4  05:48:54  -1.32  -1.23  -568.867786    4      1      
iter:   5  05:51:20  -1.05  -1.71  -559.306864    3      1      
iter:   6  05:53:57  -1.80  -1.94  -557.024534    3      1      
iter:   7  05:56:22  -1.62  -2.24  -556.512794    3      1      
iter:   8  05:58:49  -1.89  -2.40  -556.391307    3      1      
iter:   9  06:01:15  -2.13  -2.40  -556.283312    3      1      
iter:  10  06:03:44  -2.44  -2.54  -556.140743    3      1      
iter:  11  06:06:14  -2.81  -2.74  -556.206793    3      1      
iter:  12  06:08:43  -3.00  -2.68  -556.118740    3      1      
iter:  13  06:11:11  -3.18  -2.95  -556.089908    3      1      
iter:  14  06:13:39  -3.36  -3.24  -556.128094    3      1      
iter:  15  06:16:06  -3.63  -2.89  -556.101342    3      1      
iter:  16  06:18:32  -3.82  -3.17  -556.122862    2      1      
iter:  17  06:20:57  -3.70  -2.91  -556.110690    3      1      
iter:  18  06:23:26  -3.93  -2.92  -556.095716    3      1      
iter:  19  06:26:01  -4.35  -3.24  -556.100229    2      1      
iter:  20  06:28:32  -4.29  -3.13  -556.110504    3      1      
iter:  21  06:30:53  -4.36  -2.95  -556.097578    3      1      
iter:  22  06:33:19  -4.70  -3.16  -556.091043    2      1      
iter:  23  06:35:41  -4.18  -3.37  -556.101192    3      1      
iter:  24  06:38:11  -4.53  -3.05  -556.093850    3      1      
iter:  25  06:40:35  -5.12  -3.26  -556.091936    2      1      
iter:  26  06:43:01  -4.77  -3.32  -556.094848    3      1      
iter:  27  06:45:27  -4.80  -3.18  -556.087869    3      1      
iter:  28  06:47:55  -5.16  -3.45  -556.095868    2      1      
iter:  29  06:50:19  -5.19  -3.18  -556.087357    3      1      
iter:  30  06:52:41  -4.44  -3.43  -556.106408    3      1      
iter:  31  06:55:07  -4.69  -2.96  -556.089342    3      1      
iter:  32  06:57:41  -5.31  -3.38  -556.084836    2      1      
iter:  33  07:00:08  -5.65  -3.59  -556.083511    2      1      
iter:  34  07:02:32  -5.17  -3.71  -556.085590    3      1      
iter:  35  07:04:59  -5.37  -3.19  -556.082130    3      1      
iter:  36  07:07:26  -6.06  -4.04  -556.081981    2      1      
iter:  37  07:09:50  -6.41  -4.05  -556.081871    2      1      
iter:  38  07:12:15  -6.29  -4.16  -556.081590    2      1      
iter:  39  07:14:38  -6.53  -4.06  -556.081568    2      1      
iter:  40  07:17:00  -6.79  -4.22  -556.082237    2      1      
iter:  41  07:19:25  -6.41  -4.08  -556.081428    2      1      
iter:  42  07:21:51  -6.41  -3.95  -556.081526    2      1      
iter:  43  07:24:16  -6.96  -4.23  -556.081597    2      1      
iter:  44  07:26:43  -7.09  -4.41  -556.081855    2      1      
iter:  45  07:29:09  -6.99  -4.31  -556.081859    2      1      
iter:  46  07:31:34  -7.30  -4.35  -556.081534    2      1      
iter:  47  07:34:11  -7.12  -4.42  -556.082137    2      1      
iter:  48  07:36:30  -6.76  -4.22  -556.081987    2      1      
iter:  49  07:38:54  -6.96  -4.18  -556.081748    2      1      
iter:  50  07:41:17  -7.38  -4.46  -556.081608    2      1      
iter:  51  07:43:43  -7.43  -4.45  -556.081723    2      1      

Converged after 51 iterations.

Dipole moment: (-45.190346, -26.686389, -0.461271) |e|*Ang

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

Kinetic:       +318.485123
Potential:     -443.689531
External:        +0.000000
XC:            -457.149036
Entropy (-ST):   -3.042482
Local:          +27.792962
--------------------------
Free energy:   -557.602964
Extrapolated:  -556.081723

Fermi level: -6.49874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.54244    0.13501
  0   328     -6.49585    0.10951
  0   329     -6.47744    0.09932
  0   330     -6.46911    0.09477

  1   327     -6.54052    0.26798
  1   328     -6.53317    0.26011
  1   329     -6.52458    0.25078
  1   330     -6.51415    0.23931



Forces in eV/Ang:
  0 O    -0.00000    0.00505    1.75407
  1 Mn    0.00000   -0.03770   -2.48268
  2 Mn   -0.00000    0.00035    2.76376
  3 O    -0.92084   -0.00197   -1.01387
  4 O     0.92084   -0.00197   -1.01387
  5 O     0.00000   -0.00499    0.34195
  6 O     0.00000   -0.03221   -0.70527
  7 Mn   -0.00000    0.16028    0.24819
  8 Mn   -0.00000    0.00664   -0.61505
  9 O     0.03195   -0.05071   -0.02301
 10 O    -0.03195   -0.05071   -0.02301
 11 O    -0.00000    0.18433    0.33289
 12 O    -0.00000    0.01119   -0.16482
 13 Mn   -0.00000    0.14646   -0.00231
 14 Mn   -0.00000    0.03498    0.08196
 15 O    -0.00909    0.00004    0.00046
 16 O     0.00909    0.00004    0.00046
 17 O    -0.00000    0.27706   -1.19975
 18 O     0.00000   -0.08986   -0.11843
 19 Mn   -0.00000    0.07551    0.20191
 20 Mn   -0.00000    0.06799    2.91602
 21 O     0.03377    0.00563   -0.01835
 22 O    -0.03377    0.00563   -0.01835
 23 O     0.00000   -0.02264   -0.18367
 24 O     0.00000   -0.01210    1.70898
 25 Mn   -0.00000    0.03508   -2.51660
 26 Mn    0.00000   -0.00089    2.75763
 27 O    -0.92535    0.00019   -1.01395
 28 O     0.92535    0.00019   -1.01395
 29 O    -0.00000    0.01038    0.40451
 30 O    -0.00000    0.04685   -0.69525
 31 Mn    0.00000   -0.01040    0.29773
 32 Mn    0.00000   -0.08328   -0.29940
 33 O     0.03078    0.01645   -0.04418
 34 O    -0.03078    0.01645   -0.04418
 35 O     0.00000   -0.27381    0.31830
 36 O    -0.00000    0.04075    0.06768
 37 Mn    0.00000   -0.13172   -0.02758
 38 Mn    0.00000   -0.00968    0.08335
 39 O    -0.05185   -0.00864    0.02556
 40 O     0.05185   -0.00864    0.02556
 41 O     0.00000   -0.12198   -1.03872
 42 O    -0.00000    0.08702   -0.12544
 43 Mn    0.00000   -0.03351    0.30081
 44 Mn    0.00000   -0.29512    2.71481
 45 O     1.43419   -0.00453   -1.81658
 46 O    -1.43419   -0.00453   -1.81658
 47 O    -0.00000    0.09966   -0.11191
 48 O    -0.00000    0.00976    1.69458
 49 Mn    0.00000   -0.00412   -2.40561
 50 Mn   -0.00000    0.00035    2.73599
 51 O    -0.92043    0.00174   -1.01162
 52 O     0.92043    0.00174   -1.01162
 53 O    -0.00000    0.00692    0.46407
 54 O     0.00000   -0.01251   -0.63634
 55 Mn    0.00000   -0.15006    0.23611
 56 Mn   -0.00000    0.04543   -0.05478
 57 O    -0.01874    0.03419    0.03829
 58 O     0.01874    0.03419    0.03829
 59 O    -0.00000    0.07739    0.35468
 60 O     0.00000   -0.05744   -0.03868
 61 Mn   -0.00000    0.01242   -0.09684
 62 Mn    0.00000   -0.00861    0.01740
 63 O     0.00712   -0.00049    0.01321
 64 O    -0.00712   -0.00049    0.01321
 65 O     0.00000    0.00290   -0.05319
 66 O    -0.00000    0.01510   -0.04924
 67 Mn    0.00000   -0.04006    0.20228
 68 Mn    0.00000   -0.14734    0.20509
 69 O     0.08563    0.20274   -0.17257
 70 O    -0.08563    0.20274   -0.17257
 71 O     0.00000   -0.02760   -0.27369
 72 N    -0.00000    6.92223    0.47688
 73 N     0.00000   -7.15658    0.38658

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.937214   22.676082    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.716983   22.691251    ( 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  08:13:56  -3.31   +inf  -556.466447    4      1      
iter:   2  08:16:22  -1.93  -2.37  -585.458972    33     1      
iter:   3  08:18:44  -2.16  -1.48  -560.630129    36     1      
iter:   4  08:21:08  -2.62  -1.90  -556.578611    4      1      
iter:   5  08:23:31  -2.85  -2.38  -556.328042    3      1      
iter:   6  08:25:52  -3.30  -2.53  -556.202288    3      1      
iter:   7  08:28:17  -3.94  -2.66  -556.124066    3      1      
iter:   8  08:30:39  -4.26  -3.31  -556.127400    2      1      
iter:   9  08:33:04  -4.63  -3.16  -556.123783    3      1      
iter:  10  08:35:27  -4.62  -3.24  -556.132046    3      1      
iter:  11  08:37:49  -4.75  -3.12  -556.134685    3      1      
iter:  12  08:40:23  -4.17  -3.06  -556.191068    3      1      
iter:  13  08:42:54  -4.31  -2.70  -556.123621    3      1      
iter:  14  08:45:11  -4.98  -3.26  -556.120570    2      1      
iter:  15  08:47:37  -5.41  -3.43  -556.124313    2      1      
iter:  16  08:50:01  -5.59  -3.24  -556.117827    2      1      
iter:  17  08:52:26  -5.85  -3.49  -556.118701    2      1      
iter:  18  08:54:53  -4.25  -3.43  -556.251266    3      1      
iter:  19  08:57:18  -4.25  -2.58  -556.123047    3      1      
iter:  20  08:59:41  -4.98  -3.29  -556.119777    2      1      
iter:  21  09:02:02  -5.31  -3.38  -556.116272    2      1      
iter:  22  09:04:27  -5.70  -3.52  -556.119978    2      1      
iter:  23  09:06:50  -6.11  -3.35  -556.118223    2      1      
iter:  24  09:09:16  -5.01  -3.43  -556.121875    3      1      
iter:  25  09:11:45  -5.10  -3.15  -556.114472    3      1      
iter:  26  09:14:24  -5.26  -3.61  -556.115884    2      1      
iter:  27  09:16:43  -5.81  -3.49  -556.114888    2      1      
iter:  28  09:19:09  -5.90  -3.71  -556.112370    2      1      
iter:  29  09:21:33  -6.24  -4.02  -556.113717    2      1      
iter:  30  09:23:52  -6.30  -3.86  -556.113874    2      1      
iter:  31  09:26:11  -5.95  -3.80  -556.113024    2      1      
iter:  32  09:28:33  -6.05  -3.74  -556.112597    2      1      
iter:  33  09:30:51  -6.30  -4.06  -556.112297    2      1      
iter:  34  09:33:12  -6.84  -4.20  -556.112821    2      1      
iter:  35  09:35:30  -6.59  -4.19  -556.112071    2      1      
iter:  36  09:37:48  -6.73  -4.19  -556.112864    2      1      
iter:  37  09:40:10  -6.53  -4.23  -556.112247    2      1      
iter:  38  09:42:32  -6.77  -3.91  -556.112477    2      1      
iter:  39  09:45:06  -7.43  -4.50  -556.112613    2      1      

Converged after 39 iterations.

Dipole moment: (-45.190686, -26.685910, -0.457735) |e|*Ang

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

Kinetic:       +319.353397
Potential:     -444.385387
External:        +0.000000
XC:            -457.340361
Entropy (-ST):   -3.042428
Local:          +27.780953
--------------------------
Free energy:   -557.633827
Extrapolated:  -556.112613

Fermi level: -6.49524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.53890    0.13499
  0   328     -6.49306    0.10990
  0   329     -6.47375    0.09922
  0   330     -6.46524    0.09457

  1   327     -6.53793    0.26895
  1   328     -6.52905    0.25944
  1   329     -6.52157    0.25131
  1   330     -6.51030    0.23893



Forces in eV/Ang:
  0 O    -0.00000    0.00475    1.74675
  1 Mn    0.00000   -0.03671   -2.48991
  2 Mn   -0.00000    0.00040    2.76311
  3 O    -0.92046   -0.00175   -1.01503
  4 O     0.92046   -0.00175   -1.01503
  5 O     0.00000   -0.00529    0.34071
  6 O     0.00000   -0.03206   -0.70542
  7 Mn   -0.00000    0.16059    0.24715
  8 Mn   -0.00000    0.00648   -0.61516
  9 O     0.03057   -0.05031   -0.02413
 10 O    -0.03057   -0.05031   -0.02413
 11 O    -0.00000    0.18447    0.33133
 12 O    -0.00000    0.01137   -0.16754
 13 Mn   -0.00000    0.14522   -0.00627
 14 Mn   -0.00000    0.03550    0.08018
 15 O    -0.00854    0.00165    0.00094
 16 O     0.00854    0.00165    0.00094
 17 O    -0.00000    0.28929   -1.22277
 18 O     0.00000   -0.09089   -0.11739
 19 Mn   -0.00000    0.07258    0.19813
 20 Mn   -0.00000    0.03691    2.92612
 21 O     0.03389    0.00161   -0.01940
 22 O    -0.03389    0.00161   -0.01940
 23 O     0.00000   -0.02409   -0.17659
 24 O     0.00000   -0.01249    1.70175
 25 Mn   -0.00000    0.03460   -2.52350
 26 Mn    0.00000   -0.00117    2.75682
 27 O    -0.92501   -0.00009   -1.01506
 28 O     0.92501   -0.00009   -1.01506
 29 O    -0.00000    0.01024    0.40310
 30 O    -0.00000    0.04659   -0.69515
 31 Mn    0.00000   -0.01060    0.29696
 32 Mn    0.00000   -0.08342   -0.29975
 33 O     0.02946    0.01620   -0.04519
 34 O    -0.02946    0.01620   -0.04519
 35 O     0.00000   -0.27401    0.31677
 36 O    -0.00000    0.03874    0.06446
 37 Mn    0.00000   -0.13181   -0.02839
 38 Mn    0.00000   -0.00875    0.08144
 39 O    -0.05223   -0.00853    0.02682
 40 O     0.05223   -0.00853    0.02682
 41 O     0.00000   -0.13382   -1.05402
 42 O    -0.00000    0.08843   -0.12484
 43 Mn    0.00000   -0.03363    0.29117
 44 Mn    0.00000   -0.27266    2.71478
 45 O     1.49547    0.00091   -1.87798
 46 O    -1.49547    0.00091   -1.87798
 47 O    -0.00000    0.10137   -0.10504
 48 O    -0.00000    0.01044    1.68773
 49 Mn    0.00000   -0.00477   -2.41205
 50 Mn   -0.00000    0.00060    2.73520
 51 O    -0.92005    0.00183   -1.01287
 52 O     0.92005    0.00183   -1.01287
 53 O    -0.00000    0.00734    0.46202
 54 O     0.00000   -0.01238   -0.63655
 55 Mn    0.00000   -0.15004    0.23518
 56 Mn   -0.00000    0.04587   -0.05500
 57 O    -0.02007    0.03404    0.03730
 58 O     0.02007    0.03404    0.03730
 59 O    -0.00000    0.07742    0.35336
 60 O     0.00000   -0.05629   -0.04239
 61 Mn   -0.00000    0.01537   -0.09734
 62 Mn    0.00000   -0.01148    0.01517
 63 O     0.00829   -0.00137    0.01367
 64 O    -0.00829   -0.00137    0.01367
 65 O     0.00000    0.00320   -0.05180
 66 O    -0.00000    0.01458   -0.04816
 67 Mn    0.00000   -0.03625    0.19775
 68 Mn    0.00000   -0.14902    0.20250
 69 O     0.08514    0.20519   -0.17184
 70 O    -0.08514    0.20519   -0.17184
 71 O     0.00000   -0.02764   -0.27226
 72 N    -0.00000    6.89072    0.47661
 73 N     0.00000   -7.15085    0.41054

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.939993   22.641498    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.703262   22.654395    ( 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  11:29:26  -2.58   +inf  -563.001323    3      1      
iter:   2  11:31:47  +0.27  -1.70  -1072.150774    37     1      
iter:   3  11:34:07  -1.08  -0.92  -646.227676    35     1      
iter:   4  11:36:39  -1.03  -1.36  -564.584065    37     1      
iter:   5  11:38:52  -1.79  -1.71  -571.630108    4      1      
iter:   6  11:41:11  -1.51  -1.58  -558.568252    3      1      
iter:   7  11:43:31  -2.20  -1.95  -558.591591    3      1      
iter:   8  11:45:50  -2.00  -2.02  -556.785926    3      1      
iter:   9  11:48:15  -2.35  -2.26  -556.634531    3      1      
iter:  10  11:50:37  -2.68  -2.36  -556.372836    3      1      
iter:  11  11:52:55  -2.96  -2.52  -556.255233    3      1      
iter:  12  11:55:16  -3.27  -2.75  -556.225801    2      1      
iter:  13  11:57:35  -3.53  -2.96  -556.216520    3      1      
iter:  14  11:59:53  -3.67  -3.04  -556.228325    3      1      
iter:  15  12:02:15  -3.87  -2.93  -556.203185    3      1      
iter:  16  12:04:34  -3.91  -3.11  -556.204866    3      1      
iter:  17  12:06:54  -3.91  -3.14  -556.506804    2      1      
iter:  18  12:09:28  -4.09  -2.43  -556.217990    2      1      
iter:  19  12:11:44  -4.48  -3.06  -556.224425    3      1      
iter:  20  12:14:04  -4.81  -2.95  -556.215861    3      1      
iter:  21  12:16:23  -4.94  -3.05  -556.221805    2      1      
iter:  22  12:18:46  -4.90  -2.96  -556.211729    2      1      
iter:  23  12:21:07  -3.51  -3.11  -556.762118    3      1      
iter:  24  12:23:28  -3.72  -2.26  -556.208461    2      1      
iter:  25  12:25:50  -4.25  -3.12  -556.206626    3      1      
iter:  26  12:28:08  -4.58  -3.15  -556.214921    3      1      
iter:  27  12:30:29  -5.09  -3.01  -556.203652    2      1      
iter:  28  12:32:49  -5.37  -3.23  -556.209981    2      1      
iter:  29  12:35:12  -4.03  -3.08  -556.310082    2      1      
iter:  30  12:37:32  -4.19  -2.61  -556.205678    2      1      
iter:  31  12:39:51  -4.75  -3.14  -556.201332    2      1      
iter:  32  12:42:23  -4.46  -3.28  -556.205156    3      1      
iter:  33  12:44:39  -4.84  -3.11  -556.202642    3      1      
iter:  34  12:47:00  -5.02  -3.19  -556.195623    2      1      
iter:  35  12:49:22  -4.75  -3.38  -556.202248    3      1      
iter:  36  12:51:41  -4.36  -3.17  -556.219003    3      1      
iter:  37  12:54:02  -4.59  -2.91  -556.200582    3      1      
iter:  38  12:56:25  -4.81  -3.26  -556.194608    3      1      
iter:  39  12:58:47  -5.02  -3.35  -556.193302    2      1      
iter:  40  13:01:06  -5.10  -3.52  -556.198489    3      1      
iter:  41  13:03:24  -5.19  -3.27  -556.200842    3      1      
iter:  42  13:05:46  -4.84  -3.18  -556.194969    3      1      
iter:  43  13:08:09  -4.96  -3.29  -556.191649    2      1      
iter:  44  13:10:32  -5.30  -3.52  -556.195123    2      1      
iter:  45  13:13:02  -5.29  -3.39  -556.195018    2      1      
iter:  46  13:15:25  -5.37  -3.47  -556.193274    3      1      
iter:  47  13:17:43  -5.02  -3.40  -556.193525    3      1      
iter:  48  13:20:06  -5.02  -3.25  -556.192141    3      1      
iter:  49  13:22:30  -5.32  -3.47  -556.196487    2      1      
iter:  50  13:24:49  -6.05  -3.29  -556.192457    2      1      
iter:  51  13:27:11  -6.43  -3.51  -556.192522    2      1      
iter:  52  13:29:31  -6.33  -3.54  -556.191484    2      1      
iter:  53  13:31:50  -5.21  -3.56  -556.193508    3      1      
iter:  54  13:34:05  -5.26  -3.28  -556.193051    3      1      
iter:  55  13:36:22  -5.03  -3.53  -556.192109    2      1      
iter:  56  13:38:41  -5.37  -3.35  -556.192970    3      1      
iter:  57  13:41:02  -5.98  -3.49  -556.191681    2      1      
iter:  58  13:43:33  -6.43  -3.58  -556.191482    2      1      
iter:  59  13:45:47  -5.30  -3.63  -556.192964    3      1      
iter:  60  13:48:05  -5.46  -3.33  -556.191625    3      1      
iter:  61  13:50:24  -5.72  -3.60  -556.190237    2      1      
iter:  62  13:52:46  -5.07  -3.78  -556.195728    3      1      
iter:  63  13:55:07  -5.27  -3.18  -556.191013    3      1      
iter:  64  13:57:26  -5.75  -3.69  -556.190456    2      1      
iter:  65  13:59:46  -5.98  -3.71  -556.188224    2      1      
iter:  66  14:02:05  -6.25  -3.96  -556.189724    2      1      
iter:  67  14:04:23  -6.66  -3.93  -556.188804    2      1      
iter:  68  14:06:39  -6.90  -4.30  -556.188514    2      1      
iter:  69  14:09:00  -6.95  -4.45  -556.188657    2      1      
iter:  70  14:11:28  -7.47  -4.49  -556.188663    2      1      

Converged after 70 iterations.

Dipole moment: (-45.190541, -26.685514, -0.449806) |e|*Ang

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

Kinetic:       +320.668071
Potential:     -445.355212
External:        +0.000000
XC:            -457.762663
Entropy (-ST):   -3.045002
Local:          +27.783642
--------------------------
Free energy:   -557.711164
Extrapolated:  -556.188663

Fermi level: -6.48660

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.53110    0.13543
  0   328     -6.48469    0.11005
  0   329     -6.46466    0.09897
  0   330     -6.45676    0.09465

  1   327     -6.53061    0.27034
  1   328     -6.52074    0.25979
  1   329     -6.51261    0.25096
  1   330     -6.50193    0.23922



Forces in eV/Ang:
  0 O    -0.00000    0.00344    1.74924
  1 Mn    0.00000   -0.03572   -2.48835
  2 Mn    0.00000   -0.00035    2.76471
  3 O    -0.91995   -0.00155   -1.01427
  4 O     0.91995   -0.00155   -1.01427
  5 O     0.00000   -0.00603    0.34066
  6 O     0.00000   -0.03233   -0.70542
  7 Mn   -0.00000    0.16031    0.24659
  8 Mn   -0.00000    0.00543   -0.61416
  9 O     0.03050   -0.05041   -0.02336
 10 O    -0.03050   -0.05041   -0.02336
 11 O    -0.00000    0.18384    0.33301
 12 O    -0.00000    0.01309   -0.16518
 13 Mn   -0.00000    0.14528   -0.01290
 14 Mn   -0.00000    0.03722    0.08408
 15 O    -0.00880   -0.00057    0.00146
 16 O     0.00880   -0.00057    0.00146
 17 O    -0.00000    0.31643   -1.27289
 18 O     0.00000   -0.09813   -0.12437
 19 Mn   -0.00000    0.07056    0.19695
 20 Mn    0.00000   -0.05471    2.95452
 21 O     0.03959   -0.00346   -0.02376
 22 O    -0.03959   -0.00346   -0.02376
 23 O     0.00000   -0.02704   -0.17478
 24 O     0.00000   -0.01249    1.70401
 25 Mn   -0.00000    0.03348   -2.52027
 26 Mn    0.00000   -0.00129    2.75773
 27 O    -0.92458   -0.00105   -1.01439
 28 O     0.92458   -0.00105   -1.01439
 29 O    -0.00000    0.00987    0.40348
 30 O    -0.00000    0.04661   -0.69397
 31 Mn    0.00000   -0.01065    0.29610
 32 Mn    0.00000   -0.08212   -0.29950
 33 O     0.02959    0.01591   -0.04397
 34 O    -0.02959    0.01591   -0.04397
 35 O     0.00000   -0.27345    0.31828
 36 O    -0.00000    0.03523    0.06947
 37 Mn    0.00000   -0.13284   -0.02620
 38 Mn    0.00000   -0.01071    0.08528
 39 O    -0.05518   -0.00817    0.02709
 40 O     0.05518   -0.00817    0.02709
 41 O     0.00000   -0.15832   -1.08106
 42 O    -0.00000    0.09629   -0.13270
 43 Mn    0.00000   -0.03349    0.27798
 44 Mn    0.00000   -0.20316    2.71230
 45 O     1.65728    0.01276   -1.97211
 46 O    -1.65728    0.01276   -1.97211
 47 O    -0.00000    0.10555   -0.10318
 48 O    -0.00000    0.01182    1.69051
 49 Mn    0.00000   -0.00490   -2.40846
 50 Mn   -0.00000    0.00152    2.73663
 51 O    -0.91963    0.00265   -1.01227
 52 O     0.91963    0.00265   -1.01227
 53 O    -0.00000    0.00867    0.46252
 54 O     0.00000   -0.01207   -0.63641
 55 Mn    0.00000   -0.14960    0.23473
 56 Mn   -0.00000    0.04569   -0.05458
 57 O    -0.01993    0.03439    0.03822
 58 O     0.01993    0.03439    0.03822
 59 O    -0.00000    0.07742    0.35544
 60 O     0.00000   -0.05687   -0.04083
 61 Mn   -0.00000    0.02065   -0.10203
 62 Mn    0.00000   -0.01135    0.01483
 63 O     0.00842    0.00047    0.01438
 64 O    -0.00842    0.00047    0.01438
 65 O     0.00000    0.00197   -0.04525
 66 O    -0.00000    0.01271   -0.04883
 67 Mn    0.00000   -0.03020    0.19490
 68 Mn    0.00000   -0.15055    0.19715
 69 O     0.08857    0.20689   -0.17010
 70 O    -0.08857    0.20689   -0.17010
 71 O     0.00000   -0.02833   -0.26744
 72 N    -0.00000    6.81368    0.64051
 73 N     0.00000   -7.10952    0.62738

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.941865   22.616489    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.691597   22.630285    ( 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  14:56:35  -2.88   +inf  -557.806387    4      1      
iter:   2  14:58:55  -0.77  -2.01  -724.874659    34     1      
iter:   3  15:01:18  -1.66  -1.12  -564.116320    4      1      
iter:   4  15:03:42  -1.79  -1.76  -560.852668    37     1      
iter:   5  15:06:06  -2.53  -1.85  -557.313275    4      1      
iter:   6  15:08:27  -2.38  -2.15  -558.690575    3      1      
iter:   7  15:10:48  -2.79  -2.00  -557.157055    3      1      
iter:   8  15:13:20  -3.02  -2.26  -556.625449    2      1      
iter:   9  15:15:44  -3.29  -2.39  -556.296044    3      1      
iter:  10  15:18:02  -3.39  -2.81  -556.333225    3      1      
iter:  11  15:20:23  -3.71  -2.85  -556.288806    3      1      
iter:  12  15:22:45  -3.87  -2.95  -556.315080    2      1      
iter:  13  15:25:06  -3.99  -2.78  -556.265618    3      1      
iter:  14  15:27:25  -4.05  -3.12  -556.307526    2      1      
iter:  15  15:29:48  -4.14  -2.85  -556.326183    3      1      
iter:  16  15:32:08  -4.61  -2.77  -556.261599    3      1      
iter:  17  15:34:29  -5.16  -3.30  -556.261880    2      1      
iter:  18  15:36:50  -5.33  -3.30  -556.269336    2      1      
iter:  19  15:39:11  -5.30  -3.09  -556.259923    2      1      
iter:  20  15:41:35  -4.59  -3.34  -556.264902    2      1      
iter:  21  15:43:56  -4.03  -3.11  -556.339316    3      1      
iter:  22  15:46:28  -4.18  -2.72  -556.260955    3      1      
iter:  23  15:48:44  -4.80  -3.25  -556.258425    2      1      
iter:  24  15:51:06  -5.05  -3.32  -556.253409    2      1      
iter:  25  15:53:27  -5.42  -3.44  -556.256971    2      1      
iter:  26  15:55:46  -5.27  -3.41  -556.257503    2      1      
iter:  27  15:58:06  -4.48  -3.32  -556.291216    3      1      
iter:  28  16:00:27  -4.49  -2.86  -556.256851    3      1      
iter:  29  16:02:49  -5.22  -3.39  -556.255838    2      1      
iter:  30  16:05:12  -4.84  -3.45  -556.258435    3      1      
iter:  31  16:07:30  -5.09  -3.16  -556.256883    3      1      
iter:  32  16:09:50  -5.53  -3.37  -556.254355    2      1      
iter:  33  16:12:08  -5.52  -3.51  -556.251338    3      1      
iter:  34  16:14:26  -5.30  -3.75  -556.249665    2      1      
iter:  35  16:16:50  -5.75  -3.81  -556.249527    2      1      
iter:  36  16:19:21  -6.03  -4.19  -556.248519    2      1      
iter:  37  16:21:37  -6.17  -4.04  -556.249357    2      1      
iter:  38  16:23:58  -6.39  -3.93  -556.249598    2      1      
iter:  39  16:26:17  -6.85  -4.19  -556.249164    2      1      
iter:  40  16:28:39  -6.82  -4.33  -556.249276    2      1      
iter:  41  16:30:58  -6.70  -4.23  -556.249658    2      1      
iter:  42  16:33:19  -6.88  -4.08  -556.249863    2      1      
iter:  43  16:35:40  -6.86  -4.20  -556.249715    2      1      
iter:  44  16:38:03  -6.47  -4.39  -556.249663    2      1      
iter:  45  16:40:22  -6.63  -3.98  -556.249361    2      1      
iter:  46  16:42:41  -7.05  -4.46  -556.249769    2      1      
iter:  47  16:45:01  -7.23  -4.48  -556.249663    2      1      
iter:  48  16:47:27  -7.55  -4.67  -556.249926    2      1      

Converged after 48 iterations.

Dipole moment: (-45.190590, -26.685625, -0.441696) |e|*Ang

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

Kinetic:       +322.273288
Potential:     -446.639186
External:        +0.000000
XC:            -458.143892
Entropy (-ST):   -3.045409
Local:          +27.782567
--------------------------
Free energy:   -557.772631
Extrapolated:  -556.249926

Fermi level: -6.47855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.52308    0.13545
  0   328     -6.47765    0.11061
  0   329     -6.45636    0.09884
  0   330     -6.44855    0.09457

  1   327     -6.52424    0.27213
  1   328     -6.51232    0.25939
  1   329     -6.50509    0.25155
  1   330     -6.49366    0.23898



Forces in eV/Ang:
  0 O    -0.00000    0.00376    1.74457
  1 Mn    0.00000   -0.03516   -2.49159
  2 Mn    0.00000   -0.00045    2.76565
  3 O    -0.92026   -0.00172   -1.01476
  4 O     0.92026   -0.00172   -1.01476
  5 O     0.00000   -0.00543    0.34049
  6 O     0.00000   -0.03206   -0.70428
  7 Mn   -0.00000    0.16084    0.24627
  8 Mn   -0.00000    0.00510   -0.61470
  9 O     0.03040   -0.05007   -0.02398
 10 O    -0.03040   -0.05007   -0.02398
 11 O    -0.00000    0.18403    0.33183
 12 O    -0.00000    0.01395   -0.16506
 13 Mn   -0.00000    0.14171   -0.01807
 14 Mn   -0.00000    0.03891    0.08343
 15 O    -0.00832    0.00018    0.00046
 16 O     0.00832    0.00018    0.00046
 17 O    -0.00000    0.34143   -1.31415
 18 O     0.00000   -0.10116   -0.12698
 19 Mn   -0.00000    0.06757    0.18982
 20 Mn    0.00000   -0.13024    2.96567
 21 O     0.04204   -0.00973   -0.02646
 22 O    -0.04204   -0.00973   -0.02646
 23 O     0.00000   -0.02928   -0.16436
 24 O     0.00000   -0.01191    1.69984
 25 Mn   -0.00000    0.03380   -2.52394
 26 Mn    0.00000   -0.00115    2.75913
 27 O    -0.92500   -0.00059   -1.01475
 28 O     0.92500   -0.00059   -1.01475
 29 O    -0.00000    0.01020    0.40256
 30 O    -0.00000    0.04648   -0.69329
 31 Mn    0.00000   -0.01092    0.29594
 32 Mn    0.00000   -0.08219   -0.30064
 33 O     0.02945    0.01608   -0.04459
 34 O    -0.02945    0.01608   -0.04459
 35 O     0.00000   -0.27373    0.31703
 36 O    -0.00000    0.03239    0.06976
 37 Mn    0.00000   -0.13365   -0.02670
 38 Mn    0.00000   -0.01098    0.08417
 39 O    -0.05703   -0.00795    0.02660
 40 O     0.05703   -0.00795    0.02660
 41 O     0.00000   -0.17981   -1.10075
 42 O    -0.00000    0.10003   -0.13620
 43 Mn    0.00000   -0.03361    0.26054
 44 Mn    0.00000   -0.15074    2.69789
 45 O     1.77825    0.02876   -2.06572
 46 O    -1.77825    0.02876   -2.06572
 47 O    -0.00000    0.10857   -0.09330
 48 O    -0.00000    0.01090    1.68644
 49 Mn    0.00000   -0.00599   -2.41276
 50 Mn   -0.00000    0.00137    2.73757
 51 O    -0.92010    0.00232   -1.01268
 52 O     0.92010    0.00232   -1.01268
 53 O    -0.00000    0.00806    0.46135
 54 O     0.00000   -0.01227   -0.63554
 55 Mn    0.00000   -0.14967    0.23437
 56 Mn   -0.00000    0.04630   -0.05578
 57 O    -0.02022    0.03387    0.03761
 58 O     0.02022    0.03387    0.03761
 59 O    -0.00000    0.07734    0.35436
 60 O     0.00000   -0.05629   -0.04302
 61 Mn   -0.00000    0.02773   -0.10197
 62 Mn    0.00000   -0.01364    0.01219
 63 O     0.00960    0.00025    0.01350
 64 O    -0.00960    0.00025    0.01350
 65 O     0.00000    0.00122   -0.04031
 66 O    -0.00000    0.01121   -0.04832
 67 Mn    0.00000   -0.02458    0.18520
 68 Mn    0.00000   -0.15033    0.19332
 69 O     0.08931    0.20716   -0.16754
 70 O    -0.08931    0.20716   -0.16754
 71 O     0.00000   -0.02834   -0.26833
 72 N    -0.00000    6.86165    0.79728
 73 N     0.00000   -7.08029    0.65733

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.944880   22.580425    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.675784   22.593543    ( 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  18:16:23  -2.48   +inf  -565.798702    3      1      
iter:   2  18:18:42  +0.50  -1.64  -1197.130398    38     1      
iter:   3  18:21:04  -0.94  -0.88  -680.851445    36     1      
iter:   4  18:23:26  -0.99  -1.27  -560.861843    37     1      
iter:   5  18:25:49  -1.29  -1.89  -562.111263    37     1      
iter:   6  18:28:19  -1.87  -1.84  -558.652555    37     1      
iter:   7  18:30:42  -1.31  -2.01  -559.610890    3      1      
iter:   8  18:33:03  -1.78  -1.93  -557.005743    4      1      
iter:   9  18:35:25  -2.07  -2.24  -556.709431    4      1      
iter:  10  18:37:48  -2.46  -2.31  -556.449617    3      1      
iter:  11  18:40:09  -2.67  -2.66  -556.417736    3      1      
iter:  12  18:42:28  -2.85  -2.70  -556.384544    3      1      
iter:  13  18:44:48  -3.04  -2.81  -556.391858    3      1      
iter:  14  18:47:20  -3.25  -2.78  -556.339788    3      1      
iter:  15  18:49:36  -3.28  -3.09  -556.376969    3      1      
iter:  16  18:52:00  -3.57  -2.78  -556.460847    3      1      
iter:  17  18:54:20  -3.79  -2.61  -556.343789    3      1      
iter:  18  18:56:39  -3.99  -3.00  -556.340732    3      1      
iter:  19  18:59:01  -4.04  -3.03  -556.327587    3      1      
iter:  20  19:01:25  -4.28  -3.18  -556.352906    2      1      
iter:  21  19:03:48  -4.25  -2.92  -556.338964    2      1      
iter:  22  19:06:12  -3.79  -3.02  -556.419274    3      1      
iter:  23  19:08:34  -4.06  -2.66  -556.337801    3      1      
iter:  24  19:10:57  -4.73  -3.05  -556.336095    3      1      
iter:  25  19:13:21  -4.64  -3.08  -556.322252    3      1      
iter:  26  19:15:42  -4.58  -3.37  -556.322070    3      1      
iter:  27  19:18:11  -4.81  -3.27  -556.340621    2      1      
iter:  28  19:20:39  -4.53  -2.99  -556.329143    2      1      
iter:  29  19:22:53  -4.88  -3.24  -556.327830    2      1      
iter:  30  19:25:15  -5.04  -3.21  -556.325843    3      1      
iter:  31  19:27:36  -4.72  -3.24  -556.320799    3      1      
iter:  32  19:29:58  -4.96  -3.24  -556.324578    3      1      
iter:  33  19:32:20  -4.38  -3.26  -556.353915    3      1      
iter:  34  19:34:41  -4.44  -2.83  -556.324479    3      1      
iter:  35  19:37:02  -5.18  -3.28  -556.322151    2      1      
iter:  36  19:39:26  -5.40  -3.33  -556.320644    3      1      
iter:  37  19:41:46  -5.44  -3.44  -556.319315    3      1      
iter:  38  19:44:04  -5.02  -3.49  -556.318767    3      1      
iter:  39  19:46:26  -4.62  -3.31  -556.332955    3      1      
iter:  40  19:48:53  -4.86  -2.99  -556.321505    3      1      
iter:  41  19:51:22  -5.63  -3.37  -556.318971    2      1      
iter:  42  19:53:37  -5.83  -3.52  -556.319843    2      1      
iter:  43  19:55:56  -5.95  -3.43  -556.317245    2      1      
iter:  44  19:58:17  -5.93  -3.64  -556.318241    2      1      
iter:  45  20:00:40  -5.53  -3.55  -556.318175    3      1      
iter:  46  20:03:04  -5.03  -3.56  -556.318451    2      1      
iter:  47  20:05:24  -5.31  -3.31  -556.317893    3      1      
iter:  48  20:07:46  -5.58  -3.56  -556.314864    2      1      
iter:  49  20:10:08  -5.91  -3.72  -556.317140    2      1      
iter:  50  20:12:29  -6.62  -3.70  -556.316157    2      1      
iter:  51  20:14:49  -6.21  -3.83  -556.316531    2      1      
iter:  52  20:17:13  -5.85  -3.76  -556.315848    2      1      
iter:  53  20:19:33  -5.51  -3.75  -556.315943    2      1      
iter:  54  20:21:57  -5.72  -3.48  -556.315541    2      1      
iter:  55  20:24:26  -5.98  -3.87  -556.315886    2      1      
iter:  56  20:26:38  -6.63  -3.78  -556.316026    2      1      
iter:  57  20:28:59  -7.25  -3.86  -556.315891    2      1      
iter:  58  20:31:21  -6.54  -3.89  -556.316170    2      1      
iter:  59  20:33:41  -5.40  -3.75  -556.318715    2      1      
iter:  60  20:36:04  -5.48  -3.23  -556.316831    2      1      
iter:  61  20:38:26  -6.20  -3.73  -556.316069    2      1      
iter:  62  20:40:50  -6.28  -3.84  -556.316160    2      1      
iter:  63  20:43:08  -6.53  -3.81  -556.316205    2      1      
iter:  64  20:45:29  -6.96  -3.83  -556.316161    2      1      
iter:  65  20:47:46  -5.82  -3.84  -556.315202    2      1      
iter:  66  20:50:06  -5.58  -3.61  -556.314433    2      1      
iter:  67  20:52:22  -5.92  -3.58  -556.316302    2      1      
iter:  68  20:54:36  -6.44  -3.79  -556.315950    2      1      
iter:  69  20:57:05  -6.63  -3.90  -556.315638    2      1      
iter:  70  20:59:18  -6.67  -4.01  -556.315767    2      1      
iter:  71  21:01:34  -6.46  -3.92  -556.314584    2      1      
iter:  72  21:03:53  -6.89  -4.26  -556.315132    2      1      
iter:  73  21:06:13  -6.60  -4.27  -556.314332    2      1      
iter:  74  21:08:34  -7.03  -4.00  -556.314778    2      1      
iter:  75  21:10:51  -7.70  -4.82  -556.314756    2      1      

Converged after 75 iterations.

Dipole moment: (-45.190592, -26.686357, -0.431155) |e|*Ang

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

Kinetic:       +323.971302
Potential:     -447.902259
External:        +0.000000
XC:            -458.646933
Entropy (-ST):   -3.048727
Local:          +27.787498
--------------------------
Free energy:   -557.839119
Extrapolated:  -556.314756

Fermi level: -6.46730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.51290    0.13601
  0   328     -6.46692    0.11090
  0   329     -6.44493    0.09873
  0   330     -6.43757    0.09471

  1   327     -6.51471    0.27393
  1   328     -6.50155    0.25990
  1   329     -6.49345    0.25111
  1   330     -6.48305    0.23968



Forces in eV/Ang:
  0 O    -0.00000    0.00340    1.74728
  1 Mn    0.00000   -0.03478   -2.48561
  2 Mn    0.00000   -0.00113    2.76539
  3 O    -0.91968   -0.00209   -1.01412
  4 O     0.91968   -0.00209   -1.01412
  5 O     0.00000   -0.00549    0.34113
  6 O     0.00000   -0.03227   -0.70228
  7 Mn   -0.00000    0.16028    0.24562
  8 Mn   -0.00000    0.00345   -0.61411
  9 O     0.03018   -0.05047   -0.02323
 10 O    -0.03018   -0.05047   -0.02323
 11 O    -0.00000    0.18346    0.33299
 12 O    -0.00000    0.01622   -0.16119
 13 Mn   -0.00000    0.13718   -0.02551
 14 Mn   -0.00000    0.04021    0.08751
 15 O    -0.00781   -0.00180    0.00109
 16 O     0.00781   -0.00180    0.00109
 17 O    -0.00000    0.38015   -1.36570
 18 O     0.00000   -0.10741   -0.13281
 19 Mn   -0.00000    0.06558    0.18802
 20 Mn    0.00000   -0.26597    2.96460
 21 O     0.04639   -0.01832   -0.03341
 22 O    -0.04639   -0.01832   -0.03341
 23 O     0.00000   -0.03368   -0.15858
 24 O     0.00000   -0.01115    1.70237
 25 Mn   -0.00000    0.03394   -2.51764
 26 Mn    0.00000   -0.00063    2.75874
 27 O    -0.92443   -0.00047   -1.01418
 28 O     0.92443   -0.00047   -1.01418
 29 O    -0.00000    0.01058    0.40324
 30 O    -0.00000    0.04668   -0.69129
 31 Mn    0.00000   -0.01112    0.29495
 32 Mn    0.00000   -0.08067   -0.30051
 33 O     0.02923    0.01601   -0.04361
 34 O    -0.02923    0.01601   -0.04361
 35 O     0.00000   -0.27316    0.31805
 36 O    -0.00000    0.02824    0.07485
 37 Mn    0.00000   -0.13299   -0.02659
 38 Mn    0.00000   -0.01308    0.08778
 39 O    -0.05978   -0.00758    0.02746
 40 O     0.05978   -0.00758    0.02746
 41 O     0.00000   -0.21384   -1.12207
 42 O    -0.00000    0.10730   -0.14317
 43 Mn    0.00000   -0.03398    0.23933
 44 Mn    0.00000   -0.04854    2.66067
 45 O     1.97894    0.05003   -2.18904
 46 O    -1.97894    0.05003   -2.18904
 47 O    -0.00000    0.11429   -0.08701
 48 O    -0.00000    0.01051    1.68913
 49 Mn    0.00000   -0.00685   -2.40740
 50 Mn   -0.00000    0.00152    2.73721
 51 O    -0.91950    0.00257   -1.01193
 52 O     0.91950    0.00257   -1.01193
 53 O    -0.00000    0.00822    0.46224
 54 O     0.00000   -0.01222   -0.63374
 55 Mn    0.00000   -0.14870    0.23387
 56 Mn   -0.00000    0.04630   -0.05561
 57 O    -0.02050    0.03433    0.03824
 58 O     0.02050    0.03433    0.03824
 59 O    -0.00000    0.07716    0.35568
 60 O     0.00000   -0.05692   -0.04243
 61 Mn   -0.00000    0.03598   -0.10720
 62 Mn    0.00000   -0.01288    0.01116
 63 O     0.01024    0.00188    0.01430
 64 O    -0.01024    0.00188    0.01430
 65 O     0.00000   -0.00001   -0.03404
 66 O    -0.00000    0.00899   -0.04752
 67 Mn    0.00000   -0.01761    0.17944
 68 Mn    0.00000   -0.14931    0.18633
 69 O     0.08965    0.20790   -0.16548
 70 O    -0.08965    0.20790   -0.16548
 71 O     0.00000   -0.02852   -0.26296
 72 N    -0.00000    6.78716    1.10404
 73 N     0.00000   -7.05430    0.87174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.947925   22.544413    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.659914   22.556826    ( 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  21:27:16  -2.59   +inf  -558.978043    4      1      
iter:   2  21:29:50  -0.37  -1.89  -798.261550    36     1      
iter:   3  21:32:08  -1.43  -1.06  -568.673195    2      1      
iter:   4  21:34:28  -1.65  -1.65  -561.782833    38     1      
iter:   5  21:36:53  -2.15  -1.86  -557.370366    37     1      
iter:   6  21:39:17  -2.52  -2.14  -558.814973    3      1      
iter:   7  21:41:41  -2.53  -2.04  -557.118429    3      1      
iter:   8  21:44:06  -2.86  -2.26  -556.818922    3      1      
iter:   9  21:46:30  -3.11  -2.40  -556.462933    3      1      
iter:  10  21:48:56  -3.00  -2.72  -556.776556    4      1      
iter:  11  21:51:21  -3.26  -2.34  -556.394458    3      1      
iter:  12  21:53:47  -3.55  -2.92  -556.675232    2      1      
iter:  13  21:56:11  -3.92  -2.48  -556.387658    2      1      
iter:  14  21:58:37  -4.30  -3.07  -556.399618    3      1      
iter:  15  22:01:04  -4.49  -3.02  -556.392015    3      1      
iter:  16  22:03:40  -4.26  -3.00  -556.386908    3      1      
iter:  17  22:05:57  -4.05  -3.02  -556.442704    2      1      
iter:  18  22:08:18  -4.11  -2.75  -556.384049    3      1      
iter:  19  22:10:39  -4.39  -3.05  -556.377713    3      1      
iter:  20  22:13:03  -4.78  -3.24  -556.374371    3      1      
iter:  21  22:15:26  -5.14  -3.21  -556.368402    3      1      
iter:  22  22:17:50  -4.58  -3.49  -556.401200    3      1      
iter:  23  22:20:16  -4.46  -2.93  -556.379276    3      1      
iter:  24  22:22:41  -4.71  -2.99  -556.380590    2      1      
iter:  25  22:25:07  -5.31  -3.10  -556.377966    3      1      
iter:  26  22:27:31  -5.73  -3.14  -556.374282    2      1      
iter:  27  22:29:57  -5.56  -3.23  -556.375155    2      1      
iter:  28  22:32:21  -5.09  -3.26  -556.374168    2      1      
iter:  29  22:34:47  -4.81  -3.23  -556.366050    2      1      
iter:  30  22:37:21  -4.21  -3.38  -556.442289    3      1      
iter:  31  22:39:40  -4.31  -2.71  -556.371515    3      1      
iter:  32  22:41:59  -4.99  -3.37  -556.376488    2      1      
iter:  33  22:44:23  -5.70  -3.18  -556.371386    2      1      
iter:  34  22:46:49  -5.92  -3.32  -556.372191    2      1      
iter:  35  22:49:14  -5.76  -3.29  -556.369507    2      1      
iter:  36  22:51:37  -5.21  -3.45  -556.369501    3      1      
iter:  37  22:54:03  -4.84  -3.47  -556.362869    2      1      
iter:  38  22:56:24  -4.78  -3.53  -556.368584    3      1      
iter:  39  22:58:47  -4.98  -3.27  -556.367035    3      1      
iter:  40  23:01:12  -5.33  -3.49  -556.364438    3      1      
iter:  41  23:03:36  -6.14  -3.76  -556.363021    2      1      
iter:  42  23:05:59  -6.04  -4.17  -556.366181    2      1      
iter:  43  23:08:32  -6.70  -3.54  -556.363972    2      1      
iter:  44  23:10:48  -6.74  -3.84  -556.364460    2      1      
iter:  45  23:13:11  -6.58  -3.81  -556.364599    2      1      
iter:  46  23:15:35  -5.96  -3.72  -556.364056    2      1      
iter:  47  23:17:59  -6.04  -3.75  -556.363791    3      1      
iter:  48  23:20:23  -4.97  -3.84  -556.386261    3      1      
iter:  49  23:22:45  -5.04  -2.89  -556.364107    3      1      
iter:  50  23:25:10  -5.75  -3.89  -556.364227    2      1      
iter:  51  23:27:32  -6.33  -3.80  -556.363708    2      1      
iter:  52  23:29:52  -6.55  -3.94  -556.363687    2      1      
iter:  53  23:32:16  -5.98  -4.01  -556.364632    3      1      
iter:  54  23:34:42  -5.66  -3.66  -556.362781    2      1      
iter:  55  23:37:06  -5.86  -3.57  -556.363533    2      1      
iter:  56  23:39:27  -6.14  -3.92  -556.362440    2      1      
iter:  57  23:41:59  -6.39  -4.04  -556.363330    2      1      
iter:  58  23:44:14  -7.06  -4.12  -556.363396    2      1      
iter:  59  23:46:37  -7.79  -4.09  -556.363217    2      1      

Converged after 59 iterations.

Dipole moment: (-45.190605, -26.687305, -0.416721) |e|*Ang

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

Kinetic:       +326.255154
Potential:     -449.644085
External:        +0.000000
XC:            -459.224335
Entropy (-ST):   -3.050651
Local:          +27.775375
--------------------------
Free energy:   -557.888543
Extrapolated:  -556.363217

Fermi level: -6.45404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.49969    0.13604
  0   328     -6.45556    0.11195
  0   329     -6.43161    0.09870
  0   330     -6.42403    0.09456

  1   327     -6.50456    0.27719
  1   328     -6.48810    0.25970
  1   329     -6.48102    0.25201
  1   330     -6.46980    0.23969



Forces in eV/Ang:
  0 O    -0.00000    0.00449    1.74502
  1 Mn    0.00000   -0.03230   -2.48943
  2 Mn   -0.00000    0.00054    2.76591
  3 O    -0.91990   -0.00110   -1.01565
  4 O     0.91990   -0.00110   -1.01565
  5 O     0.00000   -0.00455    0.34046
  6 O     0.00000   -0.03169   -0.70572
  7 Mn   -0.00000    0.16160    0.24445
  8 Mn   -0.00000    0.00430   -0.61561
  9 O     0.02992   -0.04998   -0.02364
 10 O    -0.02992   -0.04998   -0.02364
 11 O    -0.00000    0.18372    0.33335
 12 O    -0.00000    0.01843   -0.15669
 13 Mn   -0.00000    0.12689   -0.03465
 14 Mn   -0.00000    0.04193    0.08743
 15 O    -0.00805   -0.00196    0.00089
 16 O     0.00805   -0.00196    0.00089
 17 O    -0.00000    0.42659   -1.42585
 18 O     0.00000   -0.11139   -0.13334
 19 Mn   -0.00000    0.06091    0.17486
 20 Mn    0.00000   -0.42355    2.95372
 21 O     0.05202   -0.02985   -0.04625
 22 O    -0.05202   -0.02985   -0.04625
 23 O     0.00000   -0.03762   -0.15064
 24 O     0.00000   -0.01233    1.70037
 25 Mn   -0.00000    0.03374   -2.52445
 26 Mn    0.00000   -0.00207    2.75910
 27 O    -0.92472   -0.00032   -1.01567
 28 O     0.92472   -0.00032   -1.01567
 29 O    -0.00000    0.00983    0.40259
 30 O    -0.00000    0.04617   -0.69472
 31 Mn    0.00000   -0.01085    0.29418
 32 Mn    0.00000   -0.08080   -0.30286
 33 O     0.02935    0.01636   -0.04396
 34 O    -0.02935    0.01636   -0.04396
 35 O     0.00000   -0.27325    0.31825
 36 O    -0.00000    0.02252    0.07867
 37 Mn    0.00000   -0.13000   -0.02930
 38 Mn    0.00000   -0.01353    0.08697
 39 O    -0.06239   -0.00713    0.02831
 40 O     0.06239   -0.00713    0.02831
 41 O     0.00000   -0.25479   -1.14645
 42 O    -0.00000    0.11271   -0.14468
 43 Mn    0.00000   -0.03379    0.20646
 44 Mn   -0.00000    0.07496    2.61219
 45 O     2.20382    0.07721   -2.35835
 46 O    -2.20382    0.07721   -2.35835
 47 O    -0.00000    0.12044   -0.07923
 48 O    -0.00000    0.01059    1.68811
 49 Mn    0.00000   -0.00940   -2.41153
 50 Mn   -0.00000    0.00124    2.73706
 51 O    -0.91983    0.00145   -1.01347
 52 O     0.91983    0.00145   -1.01347
 53 O    -0.00000    0.00842    0.46062
 54 O     0.00000   -0.01225   -0.63627
 55 Mn    0.00000   -0.14999    0.23300
 56 Mn   -0.00000    0.04576   -0.05790
 57 O    -0.02064    0.03351    0.03804
 58 O     0.02064    0.03351    0.03804
 59 O    -0.00000    0.07703    0.35656
 60 O     0.00000   -0.05606   -0.04268
 61 Mn   -0.00000    0.04752   -0.10822
 62 Mn    0.00000   -0.01573    0.00726
 63 O     0.01026    0.00254    0.01419
 64 O    -0.01026    0.00254    0.01419
 65 O     0.00000   -0.00108   -0.02836
 66 O     0.00000    0.00619   -0.04341
 67 Mn    0.00000   -0.00845    0.16191
 68 Mn    0.00000   -0.14944    0.18241
 69 O     0.09183    0.20910   -0.16842
 70 O    -0.09183    0.20910   -0.16842
 71 O     0.00000   -0.02917   -0.26578
 72 N    -0.00000    6.73469    1.31563
 73 N     0.00000   -7.00641    1.18821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.951735   22.506389    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.643473   22.520361    ( 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  01:01:07  -2.34   +inf  -570.740991    3      1      
iter:   2  01:03:40  +0.83  -1.57  -1382.076639    38     1      
iter:   3  01:05:59  -0.47  -0.83  -738.341415    37     1      
iter:   4  01:08:30  -1.02  -1.13  -565.564221    34     1      
iter:   5  01:10:53  -0.11  -1.78  -570.521509    37     1      
iter:   6  01:13:16  -1.04  -1.70  -558.896207    38     1      
iter:   7  01:15:37  -1.39  -1.99  -557.084182    34     1      
iter:   8  01:17:56  -1.40  -2.18  -557.328896    4      1      
iter:   9  01:20:17  -1.49  -2.12  -558.042104    4      1      
iter:  10  01:22:38  -2.01  -2.01  -556.805387    3      1      
iter:  11  01:24:59  -1.76  -2.35  -556.876327    3      1      
iter:  12  01:27:21  -2.33  -2.32  -557.033032    3      1      
iter:  13  01:29:42  -2.39  -2.28  -556.465210    3      1      
iter:  14  01:32:06  -2.60  -2.78  -556.689682    3      1      
iter:  15  01:34:36  -2.72  -2.50  -556.437045    3      1      
iter:  16  01:36:57  -3.05  -2.79  -556.515342    2      1      
iter:  17  01:39:17  -3.15  -2.66  -556.451501    2      1      
iter:  18  01:41:38  -3.07  -2.88  -556.737013    3      1      
iter:  19  01:43:59  -3.22  -2.39  -556.467600    3      1      
iter:  20  01:46:22  -3.50  -2.79  -556.442597    3      1      
iter:  21  01:48:45  -3.78  -2.89  -556.468216    3      1      
iter:  22  01:51:05  -3.90  -2.77  -556.433491    2      1      
iter:  23  01:53:27  -4.08  -2.96  -556.442804    2      1      
iter:  24  01:55:48  -3.88  -2.88  -556.435644    3      1      
iter:  25  01:58:10  -3.89  -2.90  -556.431519    3      1      
iter:  26  02:00:32  -4.22  -3.01  -556.461217    3      1      
iter:  27  02:02:55  -4.07  -2.78  -556.438484    3      1      
iter:  28  02:05:28  -4.24  -2.88  -556.428258    2      1      
iter:  29  02:07:43  -4.52  -3.02  -556.422518    3      1      
iter:  30  02:10:06  -4.09  -3.07  -556.434659    2      1      
iter:  31  02:12:25  -4.50  -2.95  -556.427638    3      1      
iter:  32  02:14:46  -4.13  -2.98  -556.463915    3      1      
iter:  33  02:17:06  -4.09  -2.72  -556.419021    3      1      
iter:  34  02:19:30  -4.64  -3.06  -556.423402    3      1      
iter:  35  02:21:50  -4.64  -3.05  -556.438849    3      1      
iter:  36  02:24:09  -4.96  -2.92  -556.421635    3      1      
iter:  37  02:26:30  -5.51  -3.06  -556.415233    2      1      
iter:  38  02:28:53  -4.08  -3.14  -556.461496    3      1      
iter:  39  02:31:15  -4.28  -2.77  -556.425301    3      1      
iter:  40  02:33:38  -4.76  -3.02  -556.417502    3      1      
iter:  41  02:36:03  -5.09  -3.12  -556.419764    3      1      
iter:  42  02:38:35  -5.30  -3.07  -556.423038    2      1      
iter:  43  02:40:51  -4.67  -3.02  -556.414982    3      1      
iter:  44  02:43:13  -4.01  -3.11  -556.489994    3      1      
iter:  45  02:45:33  -4.09  -2.67  -556.419442    3      1      
iter:  46  02:47:55  -4.69  -3.05  -556.422695    3      1      
iter:  47  02:50:17  -5.09  -3.06  -556.421205    3      1      
iter:  48  02:52:40  -5.52  -3.05  -556.414049    2      1      
iter:  49  02:55:00  -4.66  -3.15  -556.414124    2      1      
iter:  50  02:57:21  -3.98  -3.15  -556.525733    3      1      
iter:  51  02:59:43  -4.10  -2.60  -556.412680    3      1      
iter:  52  03:02:04  -4.82  -3.20  -556.415441    2      1      
iter:  53  03:04:25  -5.18  -3.12  -556.408153    2      1      
iter:  54  03:06:48  -5.48  -3.28  -556.415771    2      1      
iter:  55  03:09:08  -4.66  -3.13  -556.417221    3      1      
iter:  56  03:11:39  -4.40  -3.10  -556.415395    3      1      
iter:  57  03:13:54  -4.48  -3.09  -556.412097    3      1      
iter:  58  03:16:14  -4.44  -3.21  -556.412866    2      1      
iter:  59  03:18:38  -4.73  -3.08  -556.407167    3      1      
iter:  60  03:20:58  -5.50  -3.30  -556.401448    3      1      
iter:  61  03:23:20  -5.54  -3.58  -556.407808    2      1      
iter:  62  03:25:41  -5.34  -3.31  -556.406938    3      1      
iter:  63  03:28:00  -5.33  -3.31  -556.401931    3      1      
iter:  64  03:30:21  -5.21  -3.56  -556.401216    2      1      
iter:  65  03:32:46  -5.10  -3.53  -556.404797    3      1      
iter:  66  03:35:08  -5.19  -3.46  -556.404947    3      1      
iter:  67  03:37:30  -5.15  -3.37  -556.400943    3      1      
iter:  68  03:39:55  -5.29  -3.26  -556.406140    2      1      
iter:  69  03:42:29  -5.29  -3.37  -556.403643    3      1      
iter:  70  03:44:45  -5.39  -3.47  -556.401929    2      1      
iter:  71  03:47:06  -5.56  -3.58  -556.406191    2      1      
iter:  72  03:49:26  -5.55  -3.35  -556.401415    2      1      
iter:  73  03:51:44  -4.98  -3.70  -556.400735    2      1      
iter:  74  03:54:00  -5.25  -3.38  -556.400995    2      1      
iter:  75  03:56:17  -5.96  -3.71  -556.402392    2      1      
iter:  76  03:58:38  -6.49  -3.57  -556.401984    2      1      
iter:  77  04:00:56  -6.18  -3.62  -556.401071    2      1      
iter:  78  04:03:13  -5.56  -3.70  -556.401441    3      1      
iter:  79  04:05:34  -5.57  -3.69  -556.401826    2      1      
iter:  80  04:07:51  -6.04  -3.54  -556.402310    2      1      
iter:  81  04:10:14  -5.52  -3.58  -556.400365    2      1      
iter:  82  04:12:39  -5.28  -3.47  -556.401099    3      1      
iter:  83  04:14:48  -5.59  -3.52  -556.400466    3      1      
iter:  84  04:17:03  -5.48  -3.78  -556.400652    3      1      
iter:  85  04:19:22  -5.97  -3.75  -556.401204    2      1      
iter:  86  04:21:43  -6.60  -3.68  -556.401724    2      1      
iter:  87  04:24:04  -5.71  -3.62  -556.400451    2      1      
iter:  88  04:26:24  -5.50  -3.70  -556.402341    3      1      
iter:  89  04:28:43  -5.73  -3.53  -556.402311    3      1      
iter:  90  04:31:02  -5.74  -3.54  -556.401529    2      1      
iter:  91  04:33:20  -5.18  -3.73  -556.402030    2      1      
iter:  92  04:35:37  -5.32  -3.23  -556.401545    2      1      
iter:  93  04:37:55  -5.93  -3.64  -556.401024    2      1      
iter:  94  04:40:15  -6.25  -3.70  -556.401223    2      1      
iter:  95  04:42:43  -5.54  -3.70  -556.400342    3      1      
iter:  96  04:44:50  -5.79  -3.54  -556.399635    3      1      
iter:  97  04:47:03  -6.10  -4.06  -556.398191    2      1      
iter:  98  04:49:13  -6.23  -3.88  -556.399379    2      1      
iter:  99  04:51:27  -6.74  -4.22  -556.399670    2      1      
iter: 100  04:53:39  -7.39  -4.12  -556.399300    2      1      
iter: 101  04:55:52  -7.47  -4.48  -556.399088    2      1      

Converged after 101 iterations.

Dipole moment: (-45.190464, -26.690055, -0.403739) |e|*Ang

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

Kinetic:       +328.525115
Potential:     -451.350958
External:        +0.000000
XC:            -459.837044
Entropy (-ST):   -3.054526
Local:          +27.791062
--------------------------
Free energy:   -557.926351
Extrapolated:  -556.399088

Fermi level: -6.43991

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.48723    0.13692
  0   328     -6.44224    0.11241
  0   329     -6.41753    0.09873
  0   330     -6.41030    0.09478

  1   327     -6.49207    0.27890
  1   328     -6.47496    0.26078
  1   329     -6.46617    0.25124
  1   330     -6.45655    0.24067



Forces in eV/Ang:
  0 O    -0.00000    0.00486    1.74712
  1 Mn    0.00000   -0.03086   -2.48703
  2 Mn   -0.00000    0.00039    2.76601
  3 O    -0.91973   -0.00051   -1.01565
  4 O     0.91973   -0.00051   -1.01565
  5 O     0.00000   -0.00389    0.33781
  6 O     0.00000   -0.03159   -0.70573
  7 Mn   -0.00000    0.16146    0.24287
  8 Mn   -0.00000    0.00374   -0.61490
  9 O     0.02982   -0.04975   -0.02326
 10 O    -0.02982   -0.04975   -0.02326
 11 O    -0.00000    0.18334    0.33501
 12 O    -0.00000    0.02156   -0.14977
 13 Mn   -0.00000    0.11268   -0.04404
 14 Mn   -0.00000    0.04348    0.09287
 15 O    -0.00677   -0.00402    0.00202
 16 O     0.00677   -0.00402    0.00202
 17 O    -0.00000    0.47785   -1.47520
 18 O     0.00000   -0.11839   -0.14166
 19 Mn   -0.00000    0.06121    0.17917
 20 Mn    0.00000   -0.62282    2.92627
 21 O     0.05684   -0.04354   -0.05152
 22 O    -0.05684   -0.04354   -0.05152
 23 O     0.00000   -0.04331   -0.14142
 24 O     0.00000   -0.01245    1.70251
 25 Mn   -0.00000    0.03344   -2.52283
 26 Mn    0.00000   -0.00190    2.75896
 27 O    -0.92447   -0.00014   -1.01567
 28 O     0.92447   -0.00014   -1.01567
 29 O    -0.00000    0.00950    0.39985
 30 O    -0.00000    0.04607   -0.69470
 31 Mn    0.00000   -0.01073    0.29200
 32 Mn    0.00000   -0.08005   -0.30306
 33 O     0.02933    0.01664   -0.04363
 34 O    -0.02933    0.01664   -0.04363
 35 O     0.00000   -0.27267    0.31990
 36 O    -0.00000    0.01673    0.08476
 37 Mn    0.00000   -0.12660   -0.03171
 38 Mn    0.00000   -0.01523    0.09174
 39 O    -0.06440   -0.00661    0.02892
 40 O     0.06440   -0.00661    0.02892
 41 O     0.00000   -0.29737   -1.15428
 42 O    -0.00000    0.12134   -0.15476
 43 Mn    0.00000   -0.03380    0.18321
 44 Mn   -0.00000    0.22284    2.54558
 45 O     2.44772    0.11276   -2.46229
 46 O    -2.44772    0.11276   -2.46229
 47 O    -0.00000    0.12846   -0.06822
 48 O    -0.00000    0.01032    1.68964
 49 Mn    0.00000   -0.01093   -2.40951
 50 Mn   -0.00000    0.00112    2.73602
 51 O    -0.91978    0.00073   -1.01350
 52 O     0.91978    0.00073   -1.01350
 53 O    -0.00000    0.00863    0.45805
 54 O     0.00000   -0.01231   -0.63601
 55 Mn    0.00000   -0.14971    0.23179
 56 Mn   -0.00000    0.04536   -0.05842
 57 O    -0.02078    0.03301    0.03843
 58 O     0.02078    0.03301    0.03843
 59 O    -0.00000    0.07665    0.35812
 60 O     0.00000   -0.05575   -0.04274
 61 Mn   -0.00000    0.06022   -0.11208
 62 Mn    0.00000   -0.01577    0.00704
 63 O     0.01153    0.00413    0.01534
 64 O    -0.01153    0.00413    0.01534
 65 O     0.00000   -0.00277   -0.01586
 66 O     0.00000    0.00272   -0.04370
 67 Mn    0.00000   -0.00188    0.16229
 68 Mn    0.00000   -0.14490    0.17287
 69 O     0.09226    0.20861   -0.16157
 70 O    -0.09226    0.20861   -0.16157
 71 O     0.00000   -0.03017   -0.25654
 72 N    -0.00000    6.66100    1.62542
 73 N     0.00000   -6.93605    1.36887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.953480   22.467878    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.627261   22.483794    ( 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  05:01:13  -2.52   +inf  -558.012058    3      1      
iter:   2  05:03:38  -0.95  -2.01  -722.683181    2      1      
iter:   3  05:06:01  -1.61  -1.11  -561.703392    3      1      
iter:   4  05:08:27  -1.56  -1.88  -566.523064    4      1      
iter:   5  05:11:00  -2.29  -1.72  -556.673050    37     1      
iter:   6  05:13:29  -2.69  -2.59  -556.999373    3      1      
iter:   7  05:15:47  -2.91  -2.31  -556.724124    4      1      
iter:   8  05:18:09  -3.09  -2.39  -557.045427    3      1      
iter:   9  05:20:35  -3.04  -2.33  -556.897111    4      1      
iter:  10  05:22:59  -3.60  -2.30  -556.499280    3      1      
iter:  11  05:25:20  -3.87  -2.59  -556.409817    2      1      
iter:  12  05:27:45  -3.97  -3.22  -556.477701    2      1      
iter:  13  05:30:07  -4.59  -2.74  -556.420358    2      1      
iter:  14  05:32:32  -4.93  -3.14  -556.417262    3      1      
iter:  15  05:34:57  -4.82  -3.16  -556.419730    2      1      
iter:  16  05:37:21  -4.84  -3.08  -556.419236    2      1      
iter:  17  05:39:47  -4.44  -3.13  -556.416584    3      1      
iter:  18  05:42:12  -3.49  -3.15  -557.390705    3      1      
iter:  19  05:44:37  -3.62  -2.11  -556.431667    3      1      
iter:  20  05:47:03  -4.31  -2.98  -556.419445    3      1      
iter:  21  05:49:37  -4.85  -3.07  -556.417022    2      1      
iter:  22  05:51:53  -5.22  -3.11  -556.417666    2      1      
iter:  23  05:54:14  -5.24  -3.09  -556.412441    2      1      
iter:  24  05:56:32  -3.94  -3.18  -556.625391    3      1      
iter:  25  05:58:53  -3.91  -2.41  -556.414144    3      1      
iter:  26  06:01:13  -4.50  -3.15  -556.423953    3      1      
iter:  27  06:03:35  -4.98  -3.05  -556.404756    3      1      
iter:  28  06:05:56  -5.30  -3.41  -556.404638    2      1      
iter:  29  06:08:17  -5.87  -3.43  -556.402602    2      1      
iter:  30  06:10:37  -5.51  -3.56  -556.399266    2      1      
iter:  31  06:13:01  -5.03  -3.77  -556.403808    2      1      
iter:  32  06:15:20  -5.32  -3.22  -556.400987    3      1      
iter:  33  06:17:44  -5.79  -3.73  -556.399963    2      1      
iter:  34  06:20:12  -6.10  -3.95  -556.398922    2      1      
iter:  35  06:22:23  -6.38  -4.11  -556.399869    2      1      
iter:  36  06:24:43  -6.48  -3.94  -556.400063    2      1      
iter:  37  06:27:04  -6.50  -3.85  -556.398929    2      1      
iter:  38  06:29:27  -6.14  -4.23  -556.398556    2      1      
iter:  39  06:31:48  -6.44  -3.91  -556.399446    2      1      
iter:  40  06:34:09  -6.87  -4.13  -556.399155    2      1      
iter:  41  06:36:32  -6.84  -4.30  -556.398657    2      1      
iter:  42  06:38:53  -7.05  -4.20  -556.398739    2      1      
iter:  43  06:41:15  -7.17  -4.26  -556.399209    2      1      
iter:  44  06:43:37  -7.07  -4.29  -556.399039    2      1      
iter:  45  06:45:58  -7.00  -4.41  -556.398633    2      1      
iter:  46  06:48:21  -7.22  -4.27  -556.398974    2      1      
iter:  47  06:50:57  -7.21  -4.47  -556.399328    2      1      
iter:  48  06:53:08  -7.27  -4.20  -556.399192    2      1      
iter:  49  06:55:27  -7.37  -4.31  -556.398791    2      1      
iter:  50  06:57:48  -7.62  -4.46  -556.398988    2      1      

Converged after 50 iterations.

Dipole moment: (-45.190541, -26.693122, -0.386879) |e|*Ang

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

Kinetic:       +331.251123
Potential:     -453.393637
External:        +0.000000
XC:            -460.503363
Entropy (-ST):   -3.058077
Local:          +27.775928
--------------------------
Free energy:   -557.928026
Extrapolated:  -556.398988

Fermi level: -6.42282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.47059    0.13716
  0   328     -6.42671    0.11327
  0   329     -6.40098    0.09903
  0   330     -6.39327    0.09481

  1   327     -6.47816    0.28219
  1   328     -6.45782    0.26072
  1   329     -6.44947    0.25166
  1   330     -6.44019    0.24147



Forces in eV/Ang:
  0 O    -0.00000    0.00291    1.74745
  1 Mn    0.00000   -0.03110   -2.48271
  2 Mn    0.00000    0.00012    2.76616
  3 O    -0.91968   -0.00128   -1.01375
  4 O     0.91968   -0.00128   -1.01375
  5 O     0.00000   -0.00506    0.33832
  6 O     0.00000   -0.03179   -0.70319
  7 Mn   -0.00000    0.16213    0.24273
  8 Mn   -0.00000    0.00202   -0.61529
  9 O     0.03066   -0.05038   -0.02304
 10 O    -0.03066   -0.05038   -0.02304
 11 O    -0.00000    0.18280    0.33609
 12 O    -0.00000    0.02439   -0.14110
 13 Mn   -0.00000    0.09266   -0.05744
 14 Mn   -0.00000    0.04393    0.09398
 15 O    -0.00676   -0.00617    0.00132
 16 O     0.00676   -0.00617    0.00132
 17 O    -0.00000    0.53809   -1.54108
 18 O     0.00000   -0.12346   -0.14597
 19 Mn   -0.00000    0.05849    0.16719
 20 Mn    0.00000   -0.85763    2.89698
 21 O     0.06528   -0.06372   -0.06946
 22 O    -0.06528   -0.06372   -0.06946
 23 O     0.00000   -0.04713   -0.13054
 24 O     0.00000   -0.01063    1.70364
 25 Mn   -0.00000    0.03278   -2.51652
 26 Mn    0.00000   -0.00205    2.75860
 27 O    -0.92465   -0.00040   -1.01372
 28 O     0.92465   -0.00040   -1.01372
 29 O    -0.00000    0.01064    0.39974
 30 O    -0.00000    0.04601   -0.69172
 31 Mn    0.00000   -0.01147    0.29236
 32 Mn    0.00000   -0.07892   -0.30414
 33 O     0.03046    0.01635   -0.04327
 34 O    -0.03046    0.01635   -0.04327
 35 O     0.00000   -0.27226    0.32097
 36 O    -0.00000    0.00947    0.09109
 37 Mn    0.00000   -0.12108   -0.03748
 38 Mn    0.00000   -0.01675    0.09120
 39 O    -0.06796   -0.00642    0.02921
 40 O     0.06796   -0.00642    0.02921
 41 O     0.00000   -0.34549   -1.16809
 42 O    -0.00000    0.12854   -0.16014
 43 Mn    0.00000   -0.03405    0.14382
 44 Mn   -0.00000    0.39899    2.46983
 45 O     2.72606    0.15749   -2.62304
 46 O    -2.72606    0.15749   -2.62304
 47 O    -0.00000    0.13467   -0.05583
 48 O    -0.00000    0.01058    1.69162
 49 Mn    0.00000   -0.01043   -2.40519
 50 Mn   -0.00000    0.00158    2.73694
 51 O    -0.91973    0.00174   -1.01161
 52 O     0.91973    0.00174   -1.01161
 53 O    -0.00000    0.00925    0.45699
 54 O     0.00000   -0.01203   -0.63370
 55 Mn    0.00000   -0.14935    0.23185
 56 Mn   -0.00000    0.04559   -0.06023
 57 O    -0.01981    0.03391    0.03866
 58 O     0.01981    0.03391    0.03866
 59 O    -0.00000    0.07660    0.35935
 60 O     0.00000   -0.05328   -0.04209
 61 Mn   -0.00000    0.07583   -0.11612
 62 Mn    0.00000   -0.01435    0.00272
 63 O     0.01117    0.00624    0.01488
 64 O    -0.01117    0.00624    0.01488
 65 O     0.00000   -0.00441   -0.00941
 66 O     0.00000   -0.00089   -0.04164
 67 Mn   -0.00000    0.00782    0.14316
 68 Mn    0.00000   -0.14197    0.16593
 69 O     0.09508    0.21047   -0.16441
 70 O    -0.09508    0.21047   -0.16441
 71 O     0.00000   -0.03067   -0.25404
 72 N    -0.00000    6.52159    1.88140
 73 N     0.00000   -6.77173    1.57418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.953762   22.427879    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.611476   22.449578    ( 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  07:50:35  -2.51   +inf  -559.538971    4      1      
iter:   2  07:52:58  -0.28  -1.86  -824.090901    36     1      
iter:   3  07:55:21  -1.38  -1.05  -573.355668    3      1      
iter:   4  07:57:43  -1.59  -1.61  -561.541701    38     1      
iter:   5  08:00:07  -2.07  -1.87  -557.909126    37     1      
iter:   6  08:02:28  -2.47  -2.05  -559.435880    3      1      
iter:   7  08:04:50  -2.51  -1.99  -557.027613    3      1      
iter:   8  08:07:13  -2.74  -2.29  -556.853371    3      1      
iter:   9  08:09:34  -3.01  -2.38  -556.487310    3      1      
iter:  10  08:11:56  -3.08  -2.64  -556.597262    4      1      
iter:  11  08:14:18  -3.39  -2.48  -556.402592    3      1      
iter:  12  08:16:40  -3.22  -2.87  -557.625311    3      1      
iter:  13  08:19:16  -3.37  -2.15  -556.398271    3      1      
iter:  14  08:21:29  -4.02  -3.04  -556.382424    3      1      
iter:  15  08:23:49  -4.28  -3.20  -556.412373    3      1      
iter:  16  08:26:11  -4.34  -2.88  -556.401797    3      1      
iter:  17  08:28:33  -4.31  -2.96  -556.376968    3      1      
iter:  18  08:30:54  -4.29  -3.29  -556.377528    2      1      
iter:  19  08:33:17  -4.74  -3.14  -556.377738    3      1      
iter:  20  08:35:38  -5.06  -3.23  -556.371833    2      1      
iter:  21  08:37:58  -4.53  -3.46  -556.385851    3      1      
iter:  22  08:40:21  -4.45  -2.97  -556.372038    3      1      
iter:  23  08:42:41  -4.92  -3.29  -556.384433    2      1      
iter:  24  08:44:59  -5.19  -3.08  -556.375450    3      1      
iter:  25  08:47:21  -5.03  -3.30  -556.371682    3      1      
iter:  26  08:49:50  -5.31  -3.37  -556.371135    3      1      
iter:  27  08:52:08  -5.32  -3.50  -556.367661    2      1      
iter:  28  08:54:28  -5.43  -3.66  -556.372840    2      1      
iter:  29  08:56:48  -4.64  -3.39  -556.391787    2      1      
iter:  30  08:59:10  -4.82  -2.88  -556.368915    3      1      
iter:  31  09:01:32  -5.57  -3.68  -556.366975    2      1      
iter:  32  09:03:55  -5.83  -3.96  -556.368182    2      1      
iter:  33  09:06:15  -6.29  -3.77  -556.368034    2      1      
iter:  34  09:08:38  -6.64  -3.82  -556.367442    2      1      
iter:  35  09:10:59  -6.21  -3.93  -556.366461    2      1      
iter:  36  09:13:21  -5.74  -3.87  -556.368656    2      1      
iter:  37  09:15:43  -6.02  -3.65  -556.367224    3      1      
iter:  38  09:18:05  -6.38  -3.98  -556.366719    2      1      
iter:  39  09:20:38  -6.58  -4.20  -556.366801    2      1      
iter:  40  09:22:55  -6.65  -4.16  -556.366599    2      1      
iter:  41  09:25:18  -7.16  -4.30  -556.367261    2      1      
iter:  42  09:27:41  -7.15  -4.14  -556.366524    2      1      
iter:  43  09:30:03  -6.61  -4.33  -556.366415    2      1      
iter:  44  09:32:24  -6.70  -4.01  -556.366945    2      1      
iter:  45  09:34:46  -6.93  -4.28  -556.366663    2      1      
iter:  46  09:37:07  -6.84  -4.41  -556.366965    2      1      
iter:  47  09:39:29  -7.10  -4.30  -556.366339    2      1      
iter:  48  09:41:52  -7.50  -4.27  -556.366794    2      1      

Converged after 48 iterations.

Dipole moment: (-45.190173, -26.697619, -0.369370) |e|*Ang

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

Kinetic:       +333.999133
Potential:     -455.426141
External:        +0.000000
XC:            -461.180658
Entropy (-ST):   -3.062254
Local:          +27.772000
--------------------------
Free energy:   -557.897920
Extrapolated:  -556.366794

Fermi level: -6.40525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.45367    0.13750
  0   328     -6.41120    0.11442
  0   329     -6.38413    0.09942
  0   330     -6.37580    0.09487

  1   327     -6.46314    0.28481
  1   328     -6.44088    0.26140
  1   329     -6.43226    0.25205
  1   330     -6.42335    0.24228



Forces in eV/Ang:
  0 O    -0.00000    0.00285    1.74466
  1 Mn    0.00000   -0.02983   -2.48333
  2 Mn    0.00000   -0.00043    2.76815
  3 O    -0.92006   -0.00174   -1.01533
  4 O     0.92006   -0.00174   -1.01533
  5 O     0.00000   -0.00454    0.33982
  6 O     0.00000   -0.03191   -0.70519
  7 Mn   -0.00000    0.16255    0.24067
  8 Mn   -0.00000    0.00198   -0.61646
  9 O     0.02955   -0.05051   -0.02276
 10 O    -0.02955   -0.05051   -0.02276
 11 O    -0.00000    0.18266    0.33690
 12 O    -0.00000    0.02800   -0.13172
 13 Mn   -0.00000    0.06266   -0.07436
 14 Mn   -0.00000    0.04525    0.09479
 15 O    -0.00523   -0.00692    0.00128
 16 O     0.00523   -0.00692    0.00128
 17 O    -0.00000    0.60914   -1.60864
 18 O     0.00000   -0.12945   -0.14939
 19 Mn   -0.00000    0.05868    0.16205
 20 Mn    0.00000   -1.13501    2.86857
 21 O     0.07701   -0.08793   -0.08860
 22 O    -0.07701   -0.08793   -0.08860
 23 O     0.00000   -0.05231   -0.12616
 24 O     0.00000   -0.01037    1.70114
 25 Mn   -0.00000    0.03225   -2.51844
 26 Mn    0.00000   -0.00128    2.76024
 27 O    -0.92496   -0.00027   -1.01525
 28 O     0.92496   -0.00027   -1.01525
 29 O    -0.00000    0.01027    0.40058
 30 O    -0.00000    0.04616   -0.69342
 31 Mn    0.00000   -0.01139    0.29002
 32 Mn    0.00000   -0.07839   -0.30632
 33 O     0.02965    0.01689   -0.04276
 34 O    -0.02965    0.01689   -0.04276
 35 O     0.00000   -0.27173    0.32200
 36 O     0.00000    0.00122    0.09668
 37 Mn    0.00000   -0.11195   -0.04514
 38 Mn    0.00000   -0.01558    0.09062
 39 O    -0.06813   -0.00602    0.02863
 40 O     0.06813   -0.00602    0.02863
 41 O     0.00000   -0.39387   -1.17158
 42 O    -0.00000    0.13735   -0.16552
 43 Mn    0.00000   -0.03342    0.11014
 44 Mn   -0.00000    0.59097    2.39285
 45 O     3.01414    0.21815   -2.73680
 46 O    -3.01414    0.21815   -2.73680
 47 O    -0.00000    0.14293   -0.04877
 48 O    -0.00000    0.01041    1.68958
 49 Mn    0.00000   -0.01161   -2.40667
 50 Mn   -0.00000    0.00133    2.73830
 51 O    -0.92026    0.00208   -1.01319
 52 O     0.92026    0.00208   -1.01319
 53 O    -0.00000    0.00973    0.45726
 54 O     0.00000   -0.01197   -0.63597
 55 Mn    0.00000   -0.14956    0.23039
 56 Mn   -0.00000    0.04472   -0.06287
 57 O    -0.02082    0.03360    0.03891
 58 O     0.02082    0.03360    0.03891
 59 O    -0.00000    0.07607    0.36085
 60 O     0.00000   -0.04975   -0.04336
 61 Mn   -0.00000    0.09280   -0.12019
 62 Mn    0.00000   -0.01807   -0.00035
 63 O     0.01177    0.00711    0.01516
 64 O    -0.01177    0.00711    0.01516
 65 O     0.00000   -0.00644    0.00180
 66 O     0.00000   -0.00526   -0.03918
 67 Mn   -0.00000    0.01604    0.13212
 68 Mn    0.00000   -0.13812    0.15914
 69 O     0.09937    0.21020   -0.16355
 70 O    -0.09937    0.21020   -0.16355
 71 O     0.00000   -0.03235   -0.24760
 72 N    -0.00000    6.25408    2.30387
 73 N     0.00000   -6.55881    1.79943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.953027   22.387885    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.596429   22.422314    ( 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  11:05:48  -2.53   +inf  -559.899630    4      1      
iter:   2  11:08:11  -0.19  -1.83  -885.685838    36     1      
iter:   3  11:10:32  -1.41  -1.00  -593.263361    3      1      
iter:   4  11:12:56  -1.31  -1.47  -568.640126    37     1      
iter:   5  11:15:19  -2.11  -1.60  -560.011750    3      1      
iter:   6  11:17:49  -1.94  -1.90  -559.323349    3      1      
iter:   7  11:20:03  -2.44  -1.95  -558.700311    4      1      
iter:   8  11:22:25  -2.49  -1.98  -556.822598    3      1      
iter:   9  11:24:47  -2.95  -2.33  -556.416290    3      1      
iter:  10  11:27:12  -3.02  -2.63  -556.596241    4      1      
iter:  11  11:29:33  -3.19  -2.44  -556.430522    3      1      
iter:  12  11:31:52  -3.59  -2.60  -556.345937    3      1      
iter:  13  11:34:14  -3.84  -2.90  -556.332118    3      1      
iter:  14  11:36:35  -4.06  -3.08  -556.329290    3      1      
iter:  15  11:38:58  -4.23  -3.09  -556.340349    2      1      
iter:  16  11:41:21  -4.00  -3.00  -556.433150    3      1      
iter:  17  11:43:42  -3.95  -2.56  -556.379121    2      1      
iter:  18  11:46:00  -4.67  -2.77  -556.328261    3      1      
iter:  19  11:48:22  -5.03  -3.16  -556.338621    2      1      
iter:  20  11:50:54  -5.17  -2.99  -556.332708    3      1      
iter:  21  11:53:10  -4.97  -3.07  -556.330324    2      1      
iter:  22  11:55:30  -4.73  -3.11  -556.318071    2      1      
iter:  23  11:57:49  -3.94  -3.22  -556.404597    2      1      
iter:  24  12:00:11  -4.17  -2.65  -556.340007    2      1      
iter:  25  12:02:32  -4.43  -2.98  -556.332145    3      1      
iter:  26  12:04:51  -4.78  -3.01  -556.314706    3      1      
iter:  27  12:07:11  -5.13  -3.40  -556.320376    2      1      
iter:  28  12:09:32  -5.54  -3.23  -556.319759    2      1      
iter:  29  12:11:55  -5.14  -3.22  -556.310828    2      1      
iter:  30  12:14:14  -4.56  -3.50  -556.320375    2      1      
iter:  31  12:16:35  -4.83  -3.05  -556.314012    3      1      
iter:  32  12:18:57  -5.37  -3.39  -556.312459    3      1      
iter:  33  12:21:24  -5.70  -3.49  -556.311179    2      1      
iter:  34  12:23:49  -6.34  -3.59  -556.310918    2      1      
iter:  35  12:26:03  -5.33  -3.62  -556.311335    2      1      
iter:  36  12:28:24  -5.25  -3.22  -556.310651    2      1      
iter:  37  12:30:44  -5.91  -3.60  -556.310897    2      1      
iter:  38  12:33:04  -5.60  -3.64  -556.311274    3      1      
iter:  39  12:35:26  -5.82  -3.55  -556.311181    3      1      
iter:  40  12:37:44  -6.42  -3.60  -556.310319    2      1      
iter:  41  12:40:02  -5.07  -3.68  -556.317186    3      1      
iter:  42  12:42:19  -5.20  -3.04  -556.310452    2      1      
iter:  43  12:44:35  -5.80  -3.71  -556.309840    2      1      
iter:  44  12:46:53  -5.89  -3.77  -556.311111    2      1      
iter:  45  12:49:09  -5.98  -3.59  -556.309758    2      1      
iter:  46  12:51:28  -6.23  -3.77  -556.310098    2      1      
iter:  47  12:53:48  -5.33  -3.79  -556.309791    2      1      
iter:  48  12:56:23  -5.25  -3.27  -556.309171    3      1      
iter:  49  12:58:33  -5.74  -3.61  -556.310311    3      1      
iter:  50  13:00:44  -6.28  -3.71  -556.308976    2      1      
iter:  51  13:02:59  -6.46  -4.10  -556.309736    2      1      
iter:  52  13:05:11  -6.27  -3.82  -556.310059    2      1      
iter:  53  13:07:26  -6.20  -3.71  -556.307979    2      1      
iter:  54  13:09:40  -6.56  -4.16  -556.308570    2      1      
iter:  55  13:11:54  -6.17  -4.27  -556.308511    2      1      
iter:  56  13:14:07  -6.41  -3.93  -556.308301    2      1      
iter:  57  13:16:21  -6.82  -4.51  -556.307935    2      1      
iter:  58  13:18:32  -6.70  -4.23  -556.307793    2      1      
iter:  59  13:20:47  -6.99  -4.10  -556.308387    2      1      
iter:  60  13:23:04  -7.75  -4.51  -556.308265    2      1      

Converged after 60 iterations.

Dipole moment: (-45.189918, -26.704170, -0.351194) |e|*Ang

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

Kinetic:       +337.032357
Potential:     -457.723103
External:        +0.000000
XC:            -461.866016
Entropy (-ST):   -3.065674
Local:          +27.781334
--------------------------
Free energy:   -557.841101
Extrapolated:  -556.308265

Fermi level: -6.38618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43525    0.13784
  0   328     -6.39363    0.11525
  0   329     -6.36615    0.10002
  0   330     -6.35686    0.09494

  1   327     -6.44554    0.28630
  1   328     -6.42215    0.26177
  1   329     -6.41340    0.25229
  1   330     -6.40476    0.24281



Forces in eV/Ang:
  0 O    -0.00000    0.00276    1.74282
  1 Mn    0.00000   -0.02885   -2.48135
  2 Mn    0.00000   -0.00039    2.76980
  3 O    -0.92020   -0.00187   -1.01495
  4 O     0.92020   -0.00187   -1.01495
  5 O     0.00000   -0.00437    0.34101
  6 O     0.00000   -0.03183   -0.70472
  7 Mn   -0.00000    0.16349    0.23979
  8 Mn   -0.00000    0.00132   -0.61651
  9 O     0.02922   -0.05075   -0.02192
 10 O    -0.02922   -0.05075   -0.02192
 11 O    -0.00000    0.18227    0.33831
 12 O    -0.00000    0.03071   -0.12129
 13 Mn   -0.00000    0.02640   -0.09212
 14 Mn   -0.00000    0.04550    0.09525
 15 O    -0.00291   -0.00776    0.00110
 16 O     0.00291   -0.00776    0.00110
 17 O    -0.00000    0.68734   -1.68622
 18 O     0.00000   -0.13390   -0.15534
 19 Mn   -0.00000    0.05994    0.15374
 20 Mn    0.00000   -1.43917    2.83878
 21 O     0.08887   -0.12049   -0.10957
 22 O    -0.08887   -0.12049   -0.10957
 23 O     0.00000   -0.05745   -0.11573
 24 O     0.00000   -0.01009    1.69988
 25 Mn   -0.00000    0.03168   -2.51752
 26 Mn    0.00000   -0.00137    2.76139
 27 O    -0.92511   -0.00014   -1.01483
 28 O     0.92511   -0.00014   -1.01483
 29 O    -0.00000    0.01030    0.40048
 30 O    -0.00000    0.04592   -0.69250
 31 Mn    0.00000   -0.01189    0.28904
 32 Mn    0.00000   -0.07830   -0.30740
 33 O     0.02954    0.01730   -0.04208
 34 O    -0.02954    0.01730   -0.04208
 35 O     0.00000   -0.27100    0.32359
 36 O     0.00000   -0.00670    0.10211
 37 Mn    0.00000   -0.10328   -0.05316
 38 Mn    0.00000   -0.01501    0.08926
 39 O    -0.06861   -0.00620    0.02798
 40 O     0.06861   -0.00620    0.02798
 41 O     0.00000   -0.43216   -1.17338
 42 O    -0.00000    0.14486   -0.17308
 43 Mn    0.00000   -0.03210    0.07466
 44 Mn   -0.00000    0.76333    2.32421
 45 O     3.28430    0.29976   -2.84093
 46 O    -3.28430    0.29976   -2.84093
 47 O    -0.00000    0.15008   -0.03554
 48 O    -0.00000    0.01030    1.68814
 49 Mn    0.00000   -0.01238   -2.40524
 50 Mn   -0.00000    0.00136    2.73952
 51 O    -0.92041    0.00208   -1.01280
 52 O     0.92041    0.00208   -1.01280
 53 O    -0.00000    0.01010    0.45660
 54 O     0.00000   -0.01182   -0.63521
 55 Mn    0.00000   -0.14969    0.23003
 56 Mn   -0.00000    0.04442   -0.06489
 57 O    -0.02099    0.03352    0.03986
 58 O     0.02099    0.03352    0.03986
 59 O    -0.00000    0.07551    0.36232
 60 O     0.00000   -0.04249   -0.04435
 61 Mn   -0.00000    0.10838   -0.12524
 62 Mn    0.00000   -0.01846   -0.00309
 63 O     0.01298    0.00766    0.01539
 64 O    -0.01298    0.00766    0.01539
 65 O     0.00000   -0.00900    0.01165
 66 O     0.00000   -0.00928   -0.03958
 67 Mn   -0.00000    0.02461    0.11867
 68 Mn    0.00000   -0.13513    0.14976
 69 O     0.10286    0.20933   -0.15940
 70 O    -0.10286    0.20933   -0.15940
 71 O     0.00000   -0.03416   -0.24326
 72 N    -0.00000    6.07668    2.78477
 73 N     0.00000   -6.27565    1.82494

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.954348   22.347907    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.583683   22.396059    ( 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  13:28:23  -2.53   +inf  -559.865434    4      1      
iter:   2  13:30:47  -0.13  -1.83  -876.383351    35     1      
iter:   3  13:33:12  -1.40  -1.01  -589.947373    3      1      
iter:   4  13:35:36  -1.36  -1.49  -567.362635    37     1      
iter:   5  13:38:00  -2.08  -1.62  -561.909881    3      1      
iter:   6  13:40:24  -2.02  -1.81  -558.860918    4      1      
iter:   7  13:42:48  -2.49  -1.96  -557.995169    3      1      
iter:   8  13:45:12  -2.62  -2.07  -556.616541    3      1      
iter:   9  13:47:37  -2.93  -2.39  -556.473869    3      1      
iter:  10  13:50:10  -2.95  -2.46  -556.615764    4      1      
iter:  11  13:52:30  -3.25  -2.38  -556.292508    3      1      
iter:  12  13:54:53  -3.72  -2.80  -556.279971    2      1      
iter:  13  13:57:26  -3.91  -2.86  -556.253776    3      1      
iter:  14  13:59:41  -3.70  -3.00  -556.445069    3      1      
iter:  15  14:01:59  -3.99  -2.52  -556.285243    3      1      
iter:  16  14:04:18  -4.37  -2.82  -556.237523    3      1      
iter:  17  14:06:40  -4.47  -3.32  -556.257226    3      1      
iter:  18  14:09:02  -4.60  -3.04  -556.248607    3      1      
iter:  19  14:11:24  -4.83  -3.14  -556.248691    3      1      
iter:  20  14:13:48  -4.27  -3.11  -556.265491    3      1      
iter:  21  14:16:11  -4.26  -2.89  -556.245364    3      1      
iter:  22  14:18:35  -4.28  -3.01  -556.260818    3      1      
iter:  23  14:20:59  -5.01  -2.99  -556.244442    3      1      
iter:  24  14:23:23  -5.53  -3.17  -556.242615    2      1      
iter:  25  14:25:47  -5.41  -3.21  -556.243814    3      1      
iter:  26  14:28:11  -4.66  -3.19  -556.240208    2      1      
iter:  27  14:30:41  -4.51  -3.13  -556.239231    3      1      
iter:  28  14:32:56  -4.64  -3.13  -556.237850    3      1      
iter:  29  14:35:16  -4.73  -3.33  -556.241823    3      1      
iter:  30  14:37:37  -5.19  -3.23  -556.241840    2      1      
iter:  31  14:40:00  -5.75  -3.21  -556.232930    3      1      
iter:  32  14:42:22  -5.81  -3.54  -556.233094    2      1      
iter:  33  14:44:42  -5.81  -3.57  -556.233483    2      1      
iter:  34  14:47:03  -5.12  -3.53  -556.232440    3      1      
iter:  35  14:49:25  -5.06  -3.32  -556.232732    3      1      
iter:  36  14:51:47  -4.88  -3.51  -556.235839    2      1      
iter:  37  14:54:10  -5.15  -3.16  -556.235329    3      1      
iter:  38  14:56:31  -5.70  -3.43  -556.234367    2      1      
iter:  39  14:58:51  -5.73  -3.48  -556.233449    2      1      
iter:  40  15:01:17  -5.33  -3.53  -556.230348    2      1      
iter:  41  15:03:44  -5.47  -3.57  -556.233982    2      1      
iter:  42  15:05:58  -5.05  -3.49  -556.235039    3      1      
iter:  43  15:08:19  -4.75  -3.23  -556.244711    3      1      
iter:  44  15:10:38  -4.83  -2.99  -556.236033    3      1      
iter:  45  15:13:02  -5.58  -3.33  -556.232186    2      1      
iter:  46  15:15:22  -5.74  -3.60  -556.231325    2      1      
iter:  47  15:17:40  -6.16  -3.66  -556.231601    2      1      
iter:  48  15:20:02  -5.86  -3.61  -556.232085    2      1      
iter:  49  15:22:24  -5.49  -3.63  -556.233183    3      1      
iter:  50  15:24:45  -4.56  -3.42  -556.287923    3      1      
iter:  51  15:27:08  -4.66  -2.69  -556.230960    2      1      
iter:  52  15:29:31  -5.50  -3.68  -556.231072    2      1      
iter:  53  15:31:51  -5.98  -3.71  -556.230522    2      1      
iter:  54  15:34:20  -6.32  -3.78  -556.230263    2      1      
iter:  55  15:36:45  -6.36  -3.80  -556.229210    2      1      
iter:  56  15:38:58  -6.23  -4.07  -556.228632    2      1      
iter:  57  15:41:22  -5.71  -3.88  -556.230288    3      1      
iter:  58  15:43:42  -5.95  -3.72  -556.229622    3      1      
iter:  59  15:46:04  -6.22  -3.95  -556.228665    2      1      
iter:  60  15:48:27  -6.45  -4.11  -556.228278    2      1      
iter:  61  15:50:50  -6.64  -4.10  -556.229384    2      1      
iter:  62  15:53:13  -6.49  -4.11  -556.228859    2      1      
iter:  63  15:55:36  -6.71  -4.12  -556.229241    2      1      
iter:  64  15:58:00  -7.25  -4.23  -556.228910    2      1      
iter:  65  16:00:22  -7.40  -4.47  -556.228630    2      1      
iter:  66  16:02:45  -7.43  -4.50  -556.228931    2      1      

Converged after 66 iterations.

Dipole moment: (-45.189627, -26.712956, -0.331106) |e|*Ang

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

Kinetic:       +340.161403
Potential:     -460.064463
External:        +0.000000
XC:            -462.570886
Entropy (-ST):   -3.068531
Local:          +27.779281
--------------------------
Free energy:   -557.763196
Extrapolated:  -556.228931

Fermi level: -6.36595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.41559    0.13814
  0   328     -6.37478    0.11602
  0   329     -6.34740    0.10084
  0   330     -6.33662    0.09493

  1   327     -6.42556    0.28656
  1   328     -6.40212    0.26198
  1   329     -6.39370    0.25286
  1   330     -6.38486    0.24317



Forces in eV/Ang:
  0 O    -0.00000    0.00372    1.74332
  1 Mn    0.00000   -0.02735   -2.47784
  2 Mn   -0.00000    0.00024    2.76996
  3 O    -0.91945   -0.00147   -1.01529
  4 O     0.91945   -0.00147   -1.01529
  5 O     0.00000   -0.00342    0.34165
  6 O     0.00000   -0.03137   -0.70491
  7 Mn   -0.00000    0.16444    0.23859
  8 Mn   -0.00000    0.00190   -0.61646
  9 O     0.02797   -0.05104   -0.02135
 10 O    -0.02797   -0.05104   -0.02135
 11 O    -0.00000    0.18255    0.34005
 12 O    -0.00000    0.03388   -0.10961
 13 Mn    0.00000   -0.01836   -0.10984
 14 Mn   -0.00000    0.04618    0.09435
 15 O    -0.00085   -0.00801    0.00066
 16 O     0.00085   -0.00801    0.00066
 17 O    -0.00000    0.77593   -1.76344
 18 O     0.00000   -0.13540   -0.15661
 19 Mn   -0.00000    0.06091    0.14075
 20 Mn    0.00000   -1.78212    2.78730
 21 O     0.10125   -0.15792   -0.13879
 22 O    -0.10125   -0.15792   -0.13879
 23 O     0.00000   -0.06147   -0.10754
 24 O     0.00000   -0.01044    1.70096
 25 Mn   -0.00000    0.03138   -2.51699
 26 Mn    0.00000   -0.00168    2.76092
 27 O    -0.92425    0.00013   -1.01506
 28 O     0.92425    0.00013   -1.01506
 29 O    -0.00000    0.00989    0.39976
 30 O    -0.00000    0.04536   -0.69211
 31 Mn    0.00000   -0.01167    0.28773
 32 Mn    0.00000   -0.07832   -0.30881
 33 O     0.02860    0.01827   -0.04172
 34 O    -0.02860    0.01827   -0.04172
 35 O     0.00000   -0.27062    0.32612
 36 O     0.00000   -0.01469    0.10886
 37 Mn    0.00000   -0.09032   -0.06147
 38 Mn    0.00000   -0.01451    0.08642
 39 O    -0.06834   -0.00630    0.02743
 40 O     0.06834   -0.00630    0.02743
 41 O     0.00000   -0.47026   -1.17371
 42 O    -0.00000    0.14994   -0.17509
 43 Mn    0.00000   -0.03004    0.03918
 44 Mn   -0.00000    0.95435    2.25357
 45 O     3.57601    0.38822   -2.96716
 46 O    -3.57601    0.38822   -2.96716
 47 O    -0.00000    0.15511   -0.02460
 48 O    -0.00000    0.00976    1.68929
 49 Mn    0.00000   -0.01392   -2.40278
 50 Mn   -0.00000    0.00106    2.73872
 51 O    -0.91978    0.00145   -1.01312
 52 O     0.91978    0.00145   -1.01312
 53 O    -0.00000    0.01015    0.45523
 54 O     0.00000   -0.01168   -0.63427
 55 Mn    0.00000   -0.15066    0.22952
 56 Mn   -0.00000    0.04254   -0.06703
 57 O    -0.02196    0.03298    0.04043
 58 O     0.02196    0.03298    0.04043
 59 O    -0.00000    0.07486    0.36458
 60 O     0.00000   -0.03273   -0.04295
 61 Mn   -0.00000    0.12305   -0.13093
 62 Mn    0.00000   -0.01950   -0.00616
 63 O     0.01370    0.00775    0.01557
 64 O    -0.01370    0.00775    0.01557
 65 O     0.00000   -0.01195    0.02077
 66 O     0.00000   -0.01264   -0.03626
 67 Mn   -0.00000    0.03330    0.10128
 68 Mn    0.00000   -0.13674    0.14226
 69 O     0.10597    0.20887   -0.16020
 70 O    -0.10597    0.20887   -0.16020
 71 O     0.00000   -0.03585   -0.24220
 72 N    -0.00000    5.78954    3.08367
 73 N     0.00000   -6.06397    1.97693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.957476   22.308030    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.572281   22.375487    ( 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  16:25:08  -2.51   +inf  -561.157454    4      1      
iter:   2  16:27:34  +0.07  -1.78  -938.968681    36     1      
iter:   3  16:29:58  -1.26  -0.98  -609.169969    4      1      
iter:   4  16:32:24  -1.23  -1.43  -566.798303    37     1      
iter:   5  16:34:54  -1.91  -1.63  -567.169400    3      1      
iter:   6  16:37:20  -2.02  -1.67  -557.856414    4      1      
iter:   7  16:39:42  -2.44  -2.04  -558.717769    3      1      
iter:   8  16:42:05  -2.40  -2.00  -556.466485    3      1      
iter:   9  16:44:29  -2.64  -2.41  -556.450072    3      1      
iter:  10  16:46:51  -2.95  -2.46  -556.356312    3      1      
iter:  11  16:49:15  -3.28  -2.46  -556.199284    3      1      
iter:  12  16:51:38  -3.62  -2.80  -556.252306    3      1      
iter:  13  16:54:02  -3.90  -2.69  -556.207826    3      1      
iter:  14  16:56:26  -4.08  -2.82  -556.167704    3      1      
iter:  15  16:58:50  -4.22  -3.07  -556.176533    3      1      
iter:  16  17:01:13  -4.20  -2.97  -556.160030    3      1      
iter:  17  17:03:46  -4.29  -3.13  -556.236631    3      1      
iter:  18  17:06:12  -4.19  -2.69  -556.159512    3      1      
iter:  19  17:08:31  -4.13  -3.12  -556.170010    2      1      
iter:  20  17:10:55  -4.53  -3.06  -556.160606    3      1      
iter:  21  17:13:20  -5.12  -3.12  -556.162214    2      1      
iter:  22  17:15:44  -5.28  -3.08  -556.159590    2      1      
iter:  23  17:18:09  -4.27  -3.14  -556.207827    3      1      
iter:  24  17:20:31  -4.23  -2.71  -556.153448    3      1      
iter:  25  17:22:55  -4.79  -3.23  -556.158467    2      1      
iter:  26  17:25:19  -4.77  -3.12  -556.161839    3      1      
iter:  27  17:27:44  -4.88  -3.08  -556.150567    3      1      
iter:  28  17:30:09  -5.44  -3.34  -556.152845    3      1      
iter:  29  17:32:32  -4.08  -3.26  -556.314011    3      1      
iter:  30  17:34:58  -4.16  -2.49  -556.153087    3      1      
iter:  31  17:37:32  -4.90  -3.25  -556.150522    2      1      
iter:  32  17:39:46  -4.90  -3.33  -556.157857    2      1      
iter:  33  17:42:08  -5.14  -3.10  -556.149135    3      1      
iter:  34  17:44:32  -4.84  -3.38  -556.153985    3      1      
iter:  35  17:46:56  -3.98  -3.25  -556.369901    3      1      
iter:  36  17:49:20  -4.09  -2.46  -556.144420    3      1      
iter:  37  17:51:44  -4.83  -3.51  -556.146380    2      1      
iter:  38  17:54:09  -5.40  -3.45  -556.144667    2      1      
iter:  39  17:56:31  -5.80  -3.60  -556.145059    2      1      
iter:  40  17:58:56  -5.78  -3.55  -556.144043    2      1      
iter:  41  18:01:19  -5.21  -3.60  -556.145021    3      1      
iter:  42  18:03:46  -5.22  -3.24  -556.143661    3      1      
iter:  43  18:06:25  -5.03  -3.74  -556.144356    3      1      
iter:  44  18:08:40  -5.41  -3.32  -556.143197    3      1      
iter:  45  18:11:00  -5.97  -3.74  -556.142474    2      1      
iter:  46  18:13:22  -6.54  -3.89  -556.142529    2      1      
iter:  47  18:15:42  -5.51  -3.85  -556.143557    2      1      
iter:  48  18:18:01  -5.64  -3.27  -556.142197    2      1      
iter:  49  18:20:19  -5.82  -3.99  -556.141426    2      1      
iter:  50  18:22:34  -5.98  -3.92  -556.142242    2      1      
iter:  51  18:24:51  -6.58  -3.98  -556.142086    2      1      
iter:  52  18:27:02  -6.81  -4.02  -556.141866    2      1      
iter:  53  18:29:18  -5.95  -4.10  -556.141227    3      1      
iter:  54  18:31:31  -5.94  -3.57  -556.141424    2      1      
iter:  55  18:33:46  -6.19  -4.24  -556.142315    2      1      
iter:  56  18:36:05  -6.74  -3.90  -556.142253    2      1      
iter:  57  18:38:25  -6.90  -3.98  -556.141895    2      1      
iter:  58  18:40:31  -7.04  -4.11  -556.141660    2      1      
iter:  59  18:42:46  -6.16  -4.20  -556.140994    2      1      
iter:  60  18:45:01  -6.21  -3.67  -556.141683    2      1      
iter:  61  18:47:15  -6.84  -4.19  -556.141673    2      1      
iter:  62  18:49:28  -6.73  -4.26  -556.140927    2      1      
iter:  63  18:51:43  -6.59  -4.04  -556.142155    2      1      
iter:  64  18:53:56  -7.00  -4.00  -556.141637    2      1      
iter:  65  18:56:09  -6.71  -4.23  -556.141333    2      1      
iter:  66  18:58:23  -6.82  -4.02  -556.141918    2      1      
iter:  67  19:00:35  -7.39  -4.13  -556.141649    2      1      
iter:  68  19:03:00  -6.31  -4.26  -556.141004    2      1      
iter:  69  19:05:15  -6.46  -3.84  -556.141509    2      1      
iter:  70  19:07:35  -7.04  -4.35  -556.141812    2      1      
iter:  71  19:09:43  -7.28  -4.18  -556.141848    2      1      
iter:  72  19:11:58  -7.22  -4.15  -556.141396    2      1      
iter:  73  19:14:11  -7.15  -4.32  -556.141431    2      1      
iter:  74  19:16:26  -6.57  -4.40  -556.141221    2      1      
iter:  75  19:18:40  -6.82  -4.14  -556.141672    2      1      
iter:  76  19:20:55  -7.02  -4.27  -556.141059    2      1      
iter:  77  19:23:08  -7.16  -4.31  -556.141810    2      1      
iter:  78  19:25:22  -7.82  -4.16  -556.141613    2      1      

Converged after 78 iterations.

Dipole moment: (-45.189119, -26.724818, -0.310685) |e|*Ang

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

Kinetic:       +343.305033
Potential:     -462.412556
External:        +0.000000
XC:            -463.275575
Entropy (-ST):   -3.070198
Local:          +27.776585
--------------------------
Free energy:   -557.676712
Extrapolated:  -556.141613

Fermi level: -6.34553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.39533    0.13822
  0   328     -6.35590    0.11687
  0   329     -6.32852    0.10168
  0   330     -6.31644    0.09506

  1   327     -6.40376    0.28516
  1   328     -6.38181    0.26209
  1   329     -6.37410    0.25375
  1   330     -6.36453    0.24327



Forces in eV/Ang:
  0 O    -0.00000    0.00218    1.74271
  1 Mn    0.00000   -0.02785   -2.47948
  2 Mn    0.00000   -0.00107    2.77028
  3 O    -0.91906   -0.00252   -1.01589
  4 O     0.91906   -0.00252   -1.01589
  5 O     0.00000   -0.00418    0.34155
  6 O     0.00000   -0.03167   -0.70617
  7 Mn   -0.00000    0.16510    0.23765
  8 Mn    0.00000    0.00026   -0.61705
  9 O     0.02821   -0.05199   -0.02194
 10 O    -0.02821   -0.05199   -0.02194
 11 O    -0.00000    0.18211    0.34037
 12 O    -0.00000    0.03601   -0.10074
 13 Mn    0.00000   -0.06842   -0.12419
 14 Mn   -0.00000    0.04678    0.09231
 15 O     0.00009   -0.00755   -0.00018
 16 O    -0.00009   -0.00755   -0.00018
 17 O    -0.00000    0.86937   -1.83668
 18 O     0.00000   -0.13639   -0.15659
 19 Mn   -0.00000    0.06304    0.13002
 20 Mn    0.00000   -2.15177    2.70320
 21 O     0.11255   -0.19971   -0.16958
 22 O    -0.11255   -0.19971   -0.16958
 23 O     0.00000   -0.06589   -0.09945
 24 O     0.00000   -0.00866    1.70113
 25 Mn   -0.00000    0.03065   -2.51756
 26 Mn    0.00000   -0.00062    2.76041
 27 O    -0.92396    0.00004   -1.01584
 28 O     0.92396    0.00004   -1.01584
 29 O    -0.00000    0.01078    0.39696
 30 O    -0.00000    0.04535   -0.69243
 31 Mn    0.00000   -0.01257    0.28634
 32 Mn    0.00000   -0.07814   -0.31110
 33 O     0.02902    0.01860   -0.04226
 34 O    -0.02902    0.01860   -0.04226
 35 O     0.00000   -0.26995    0.32722
 36 O     0.00000   -0.02321    0.11240
 37 Mn    0.00000   -0.07606   -0.06722
 38 Mn    0.00000   -0.01232    0.08170
 39 O    -0.06790   -0.00741    0.02630
 40 O     0.06790   -0.00741    0.02630
 41 O     0.00000   -0.49813   -1.16952
 42 O    -0.00000    0.15413   -0.17532
 43 Mn    0.00000   -0.02661    0.00785
 44 Mn   -0.00000    1.11948    2.19373
 45 O     3.85713    0.48770   -3.07703
 46 O    -3.85713    0.48770   -3.07703
 47 O    -0.00000    0.15892   -0.01405
 48 O    -0.00000    0.00967    1.68912
 49 Mn    0.00000   -0.01298   -2.40495
 50 Mn   -0.00000    0.00125    2.73870
 51 O    -0.91951    0.00257   -1.01380
 52 O     0.91951    0.00257   -1.01380
 53 O    -0.00000    0.01051    0.45198
 54 O     0.00000   -0.01142   -0.63569
 55 Mn    0.00000   -0.15021    0.22879
 56 Mn   -0.00000    0.04257   -0.07063
 57 O    -0.02147    0.03376    0.04002
 58 O     0.02147    0.03376    0.04002
 59 O    -0.00000    0.07446    0.36505
 60 O     0.00000   -0.01734   -0.04449
 61 Mn   -0.00000    0.13544   -0.13149
 62 Mn    0.00000   -0.02171   -0.00942
 63 O     0.01350    0.00773    0.01532
 64 O    -0.01350    0.00773    0.01532
 65 O     0.00000   -0.01534    0.03130
 66 O     0.00000   -0.01499   -0.03280
 67 Mn   -0.00000    0.04138    0.08972
 68 Mn    0.00000   -0.14158    0.13588
 69 O     0.10852    0.20667   -0.15844
 70 O    -0.10852    0.20667   -0.15844
 71 O     0.00000   -0.03764   -0.23860
 72 N    -0.00000    5.56602    3.49890
 73 N     0.00000   -5.81839    1.98913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.965121   22.271623    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.565144   22.356656    ( 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  19:30:42  -2.49   +inf  -563.846729    3      1      
iter:   2  19:33:02  +0.37  -1.69  -1103.221008    38     1      
iter:   3  19:35:35  -1.06  -0.91  -667.957970    36     1      
iter:   4  19:37:53  -1.09  -1.31  -557.862049    36     1      
iter:   5  19:40:15  -1.42  -2.05  -559.799866    38     1      
iter:   6  19:42:39  -2.06  -1.92  -558.372618    3      1      
iter:   7  19:45:02  -1.79  -2.01  -556.954437    3      1      
iter:   8  19:47:25  -2.08  -2.15  -556.620330    3      1      
iter:   9  19:49:47  -2.37  -2.27  -556.505735    2      1      
iter:  10  19:52:10  -2.71  -2.29  -556.098253    3      1      
iter:  11  19:54:33  -3.06  -2.78  -556.156750    3      1      
iter:  12  19:56:56  -3.30  -2.70  -556.209940    3      1      
iter:  13  19:59:18  -3.52  -2.59  -556.090527    3      1      
iter:  14  20:01:39  -3.67  -2.91  -556.099176    3      1      
iter:  15  20:04:01  -3.32  -2.90  -556.435278    3      1      
iter:  16  20:06:34  -3.54  -2.32  -556.141515    2      1      
iter:  17  20:08:51  -4.01  -2.71  -556.100163    3      1      
iter:  18  20:11:12  -4.14  -2.85  -556.111299    3      1      
iter:  19  20:13:35  -4.40  -2.86  -556.096318    3      1      
iter:  20  20:15:58  -4.79  -2.88  -556.090653    2      1      
iter:  21  20:18:20  -4.56  -2.90  -556.055089    2      1      
iter:  22  20:20:43  -4.37  -3.43  -556.060788    2      1      
iter:  23  20:23:06  -4.83  -3.19  -556.056876    2      1      
iter:  24  20:25:29  -5.04  -3.31  -556.052944    2      1      
iter:  25  20:27:51  -4.97  -3.46  -556.047765    2      1      
iter:  26  20:30:15  -4.95  -3.48  -556.050544    2      1      
iter:  27  20:32:36  -5.39  -3.44  -556.052489    2      1      
