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

User:   hao@node036.cluster
Date:   Sun Jan 16 18:33:20 2022
Arch:   x86_64
Pid:    90342
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: 136.55 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    1.960236   22.707109    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.694962   22.717529    ( 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  18:36:40  +0.79   +inf  -614.715070    2      1      
iter:   2  18:39:06  -0.03  -1.08  -608.950050    32     1      
iter:   3  18:41:30  +1.15  -1.10  -1536.355725    38     1      
iter:   4  18:43:57  +0.61  -0.81  -1269.058749    37     1      
iter:   5  18:46:18  -0.25  -0.84  -921.923600    36     1      
iter:   6  18:48:39  -0.44  -0.90  -643.073287    3      1      
iter:   7  18:51:08  +0.78  -1.17  -808.579610    38     1      
iter:   8  18:53:41  +0.98  -1.01  -822.307752    35     1      
iter:   9  18:55:55  +0.50  -1.01  -647.428599    4      1      
iter:  10  18:58:19  -0.60  -1.21  -578.831593    39     1      
iter:  11  19:00:45  -0.59  -1.34  -639.975293    36     1      
iter:  12  19:03:10  -0.13  -1.28  -819.343265    34     1      
iter:  13  19:05:36  -0.29  -1.00  -821.301069    36     1      
iter:  14  19:08:00  -0.80  -0.99  -634.863830    37     1      
iter:  15  19:10:22  -0.98  -1.25  -577.656035    4      1      
iter:  16  19:12:43  -0.94  -1.37  -645.665886    36     1      
iter:  17  19:15:08  -0.42  -1.24  -594.149501    38     1      
iter:  18  19:17:33  -1.20  -1.38  -565.380759    38     1      
iter:  19  19:19:58  -1.39  -1.55  -563.759016    36     1      
iter:  20  19:22:25  -1.54  -1.51  -566.630035    3      1      
iter:  21  19:24:56  -2.28  -1.45  -559.351993    3      1      
iter:  22  19:27:15  -1.94  -1.56  -564.307167    33     1      
iter:  23  19:29:36  -2.16  -1.52  -556.215662    36     1      
iter:  24  19:31:56  -1.90  -1.68  -566.372265    4      1      
iter:  25  19:34:22  -2.15  -1.50  -561.832537    4      1      
iter:  26  19:36:44  -1.99  -1.61  -560.651156    34     1      
iter:  27  19:39:06  -1.79  -1.70  -564.678404    3      1      
iter:  28  19:41:30  -1.54  -1.69  -573.388495    37     1      
iter:  29  19:43:55  -1.71  -1.58  -558.284392    37     1      
iter:  30  19:46:19  -2.13  -1.79  -558.043996    3      1      
iter:  31  19:48:46  -2.15  -1.92  -557.613324    3      1      
iter:  32  19:51:08  -2.38  -1.93  -558.073730    3      1      
iter:  33  19:53:29  -2.14  -1.93  -568.815973    36     1      
iter:  34  19:55:53  -2.38  -1.61  -557.425697    4      1      
iter:  35  19:58:28  -1.94  -2.10  -567.708620    37     1      
iter:  36  20:00:44  -2.19  -1.67  -556.942770    37     1      
iter:  37  20:03:07  -2.90  -2.28  -556.601050    3      1      
iter:  38  20:05:30  -2.87  -2.46  -556.722315    3      1      
iter:  39  20:07:53  -3.43  -2.37  -556.596538    3      1      
iter:  40  20:10:18  -3.23  -2.47  -556.832490    3      1      
iter:  41  20:12:40  -2.88  -2.37  -557.837724    4      1      
iter:  42  20:15:04  -2.65  -2.13  -559.374075    4      1      
iter:  43  20:17:28  -2.90  -1.93  -556.692192    3      1      
iter:  44  20:19:50  -3.17  -2.44  -556.741476    2      1      
iter:  45  20:22:14  -3.79  -2.43  -556.588575    2      1      
iter:  46  20:24:37  -4.43  -2.54  -556.560118    2      1      
iter:  47  20:27:02  -3.93  -2.57  -556.593322    3      1      
iter:  48  20:29:34  -3.60  -2.57  -556.941758    3      1      
iter:  49  20:31:59  -2.68  -2.32  -558.930469    3      1      
iter:  50  20:34:14  -2.83  -2.01  -556.668203    4      1      
iter:  51  20:36:39  -3.18  -2.49  -556.561750    3      1      
iter:  52  20:39:01  -3.68  -2.70  -556.515228    3      1      
iter:  53  20:41:26  -4.40  -2.82  -556.497019    2      1      
iter:  54  20:43:50  -4.71  -2.93  -556.492868    3      1      
iter:  55  20:46:13  -4.36  -2.97  -556.539251    3      1      
iter:  56  20:48:37  -4.23  -2.74  -556.512296    3      1      
iter:  57  20:50:59  -4.19  -2.88  -556.505863    3      1      
iter:  58  20:53:25  -4.04  -2.97  -556.504989    2      1      
iter:  59  20:55:47  -4.04  -2.98  -556.571856    3      1      
iter:  60  20:58:11  -4.24  -2.65  -556.489872    3      1      
iter:  61  21:00:35  -4.83  -3.18  -556.492556    3      1      
iter:  62  21:03:08  -5.26  -3.11  -556.485060    3      1      
iter:  63  21:05:33  -5.72  -3.26  -556.486072    2      1      
iter:  64  21:07:49  -5.30  -3.30  -556.489042    2      1      
iter:  65  21:10:12  -5.07  -3.25  -556.490288    3      1      
iter:  66  21:12:37  -4.85  -3.26  -556.491902    3      1      
iter:  67  21:15:01  -4.81  -3.06  -556.489430    3      1      
iter:  68  21:17:23  -4.89  -3.22  -556.498166    3      1      
iter:  69  21:19:47  -5.38  -3.09  -556.485029    2      1      
iter:  70  21:22:10  -6.01  -3.43  -556.484943    2      1      
iter:  71  21:24:34  -6.17  -3.48  -556.485406    2      1      
iter:  72  21:26:58  -5.49  -3.46  -556.491959    3      1      
iter:  73  21:29:21  -5.35  -3.24  -556.487343    3      1      
iter:  74  21:31:45  -5.11  -3.46  -556.492107    3      1      
iter:  75  21:34:16  -5.14  -3.11  -556.488296    2      1      
iter:  76  21:36:41  -5.53  -3.39  -556.486532    2      1      
iter:  77  21:38:55  -6.14  -3.51  -556.486021    2      1      
iter:  78  21:41:19  -6.34  -3.57  -556.485190    2      1      
iter:  79  21:43:41  -6.51  -3.60  -556.485733    2      1      
iter:  80  21:46:06  -5.62  -3.62  -556.492911    2      1      
iter:  81  21:48:28  -5.46  -3.28  -556.485952    2      1      
iter:  82  21:50:52  -5.52  -3.42  -556.486170    2      1      
iter:  83  21:53:15  -5.82  -3.58  -556.485580    2      1      
iter:  84  21:55:36  -6.25  -3.63  -556.486382    2      1      
iter:  85  21:57:57  -6.77  -3.61  -556.485752    2      1      
iter:  86  22:00:19  -6.55  -3.73  -556.485169    2      1      
iter:  87  22:02:39  -6.26  -3.67  -556.487715    2      1      
iter:  88  22:05:08  -6.07  -3.52  -556.486078    2      1      
iter:  89  22:07:42  -5.89  -3.69  -556.486434    2      1      
iter:  90  22:09:54  -5.80  -3.67  -556.486428    3      1      
iter:  91  22:12:17  -5.88  -3.51  -556.485950    3      1      
iter:  92  22:14:40  -6.66  -3.76  -556.486572    2      1      
iter:  93  22:17:02  -6.74  -3.71  -556.485426    2      1      
iter:  94  22:19:26  -6.99  -3.82  -556.486019    2      1      
iter:  95  22:21:46  -6.52  -3.82  -556.485798    2      1      
iter:  96  22:24:07  -6.26  -3.81  -556.486508    2      1      
iter:  97  22:26:27  -5.96  -3.73  -556.485901    3      1      
iter:  98  22:28:50  -6.13  -3.69  -556.485424    2      1      
iter:  99  22:31:12  -6.24  -3.69  -556.487157    2      1      
iter: 100  22:33:36  -6.65  -3.70  -556.485721    2      1      
iter: 101  22:36:02  -7.16  -3.92  -556.485878    2      1      
iter: 102  22:38:31  -7.22  -3.97  -556.485874    2      1      
iter: 103  22:40:49  -6.40  -3.95  -556.486616    2      1      
iter: 104  22:43:09  -6.34  -3.74  -556.486428    2      1      
iter: 105  22:45:27  -6.09  -3.86  -556.485507    2      1      
iter: 106  22:47:49  -6.14  -3.53  -556.486234    2      1      
iter: 107  22:50:08  -6.69  -3.96  -556.485824    2      1      
iter: 108  22:52:26  -7.45  -4.04  -556.485874    2      1      

Converged after 108 iterations.

Dipole moment: (-45.188767, -26.694634, -0.445009) |e|*Ang

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

Kinetic:       +318.926912
Potential:     -444.397954
External:        +0.000000
XC:            -457.359520
Entropy (-ST):   -3.032491
Local:          +27.860934
--------------------------
Free energy:   -558.002120
Extrapolated:  -556.485874

Fermi level: -6.48177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.52602    0.13530
  0   328     -6.48008    0.11017
  0   329     -6.46272    0.10056
  0   330     -6.45310    0.09529

  1   327     -6.52361    0.26804
  1   328     -6.51545    0.25929
  1   329     -6.50885    0.25213
  1   330     -6.49640    0.23844



Forces in eV/Ang:
  0 O    -0.00000    0.00379    1.74388
  1 Mn    0.00000   -0.03998   -2.49025
  2 Mn    0.00000   -0.00141    2.76177
  3 O    -0.92197   -0.00247   -1.01862
  4 O     0.92197   -0.00247   -1.01862
  5 O     0.00000   -0.00587    0.34406
  6 O     0.00000   -0.03223   -0.70187
  7 Mn   -0.00000    0.16119    0.24901
  8 Mn   -0.00000    0.00650   -0.61760
  9 O     0.03156   -0.05077   -0.02349
 10 O    -0.03156   -0.05077   -0.02349
 11 O    -0.00000    0.18457    0.32955
 12 O    -0.00000    0.01329   -0.16443
 13 Mn   -0.00000    0.13899    0.03411
 14 Mn   -0.00000    0.03364    0.07644
 15 O    -0.01122    0.00116   -0.00028
 16 O     0.01122    0.00116   -0.00028
 17 O    -0.00000    0.27128   -1.11995
 18 O     0.00000   -0.08199   -0.11212
 19 Mn   -0.00000    0.07694    0.19933
 20 Mn   -0.00000    0.07535    2.72295
 21 O     0.02303    0.01543   -0.00946
 22 O    -0.02303    0.01543   -0.00946
 23 O     0.00000   -0.02209   -0.18550
 24 O     0.00000   -0.01147    1.69888
 25 Mn   -0.00000    0.03461   -2.52132
 26 Mn   -0.00000    0.00018    2.75551
 27 O    -0.92679   -0.00031   -1.01877
 28 O     0.92679   -0.00031   -1.01877
 29 O    -0.00000    0.01090    0.40614
 30 O    -0.00000    0.04656   -0.69131
 31 Mn    0.00000   -0.01097    0.29851
 32 Mn    0.00000   -0.08522   -0.30150
 33 O     0.03032    0.01586   -0.04525
 34 O    -0.03032    0.01586   -0.04525
 35 O     0.00000   -0.27466    0.31532
 36 O    -0.00000    0.04416    0.07116
 37 Mn    0.00000   -0.13383   -0.02824
 38 Mn    0.00000   -0.00789    0.07734
 39 O    -0.04900   -0.00853    0.02264
 40 O     0.04900   -0.00853    0.02264
 41 O     0.00000   -0.12174   -0.97506
 42 O    -0.00000    0.07861   -0.11865
 43 Mn    0.00000   -0.03278    0.29218
 44 Mn    0.00000   -0.29564    2.53099
 45 O     1.41118   -0.01371   -1.88259
 46 O    -1.41118   -0.01371   -1.88259
 47 O    -0.00000    0.09937   -0.11485
 48 O    -0.00000    0.01050    1.68320
 49 Mn    0.00000   -0.00141   -2.41264
 50 Mn   -0.00000    0.00110    2.73416
 51 O    -0.92167    0.00273   -1.01650
 52 O     0.92167    0.00273   -1.01650
 53 O    -0.00000    0.00716    0.46436
 54 O     0.00000   -0.01233   -0.63361
 55 Mn    0.00000   -0.15019    0.23653
 56 Mn   -0.00000    0.04670   -0.05864
 57 O    -0.01931    0.03463    0.03784
 58 O     0.01931    0.03463    0.03784
 59 O    -0.00000    0.07766    0.35085
 60 O     0.00000   -0.05785   -0.04614
 61 Mn   -0.00000    0.02219   -0.07425
 62 Mn    0.00000   -0.00985    0.01747
 63 O     0.00704   -0.00149    0.01259
 64 O    -0.00704   -0.00149    0.01259
 65 O     0.00000    0.00104   -0.04397
 66 O    -0.00000    0.01537   -0.05199
 67 Mn    0.00000   -0.04599    0.19893
 68 Mn    0.00000   -0.13400    0.19506
 69 O     0.07789    0.18715   -0.16277
 70 O    -0.07789    0.18715   -0.16277
 71 O     0.00000   -0.02532   -0.26218
 72 N    -0.00000    7.83863    0.60571
 73 N     0.00000   -8.07132    0.56505

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    1.972639   22.732345    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.690697   22.757301    ( 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  00:05:26  -2.72   +inf  -557.899066    4      1      
iter:   2  00:07:48  -1.07  -2.08  -698.646297    3      1      
iter:   3  00:10:21  -2.04  -1.15  -579.484941    3      1      
iter:   4  00:12:36  -1.91  -1.52  -557.394068    3      1      
iter:   5  00:14:57  -2.23  -2.30  -556.833222    3      1      
iter:   6  00:17:18  -2.66  -2.57  -556.753691    3      1      
iter:   7  00:19:39  -2.90  -2.70  -556.897286    3      1      
iter:   8  00:22:02  -3.32  -2.45  -556.767045    3      1      
iter:   9  00:24:21  -3.61  -2.62  -556.721092    3      1      
iter:  10  00:26:40  -3.71  -2.73  -557.048479    3      1      
iter:  11  00:29:03  -3.73  -2.37  -556.668796    3      1      
iter:  12  00:31:23  -4.29  -3.28  -556.665117    2      1      
iter:  13  00:33:41  -4.41  -3.51  -556.667520    3      1      
iter:  14  00:36:04  -4.55  -3.26  -556.667383    3      1      
iter:  15  00:38:26  -4.72  -3.33  -556.668683    2      1      
iter:  16  00:41:00  -4.66  -3.41  -556.681477    2      1      
iter:  17  00:43:13  -4.67  -2.95  -556.671701    3      1      
iter:  18  00:45:34  -4.92  -3.25  -556.663658    2      1      
iter:  19  00:47:55  -5.34  -3.61  -556.664820    3      1      
iter:  20  00:50:17  -5.57  -3.50  -556.662955    3      1      
iter:  21  00:52:35  -5.42  -3.68  -556.662486    2      1      
iter:  22  00:54:57  -5.49  -3.59  -556.667878    2      1      
iter:  23  00:57:19  -5.32  -3.35  -556.663332    3      1      
iter:  24  00:59:39  -5.24  -3.41  -556.664024    2      1      
iter:  25  01:02:00  -5.30  -3.62  -556.663185    3      1      
iter:  26  01:04:21  -5.55  -3.45  -556.661875    3      1      
iter:  27  01:06:42  -5.78  -3.76  -556.663347    2      1      
iter:  28  01:09:03  -5.97  -3.63  -556.661414    2      1      
iter:  29  01:11:27  -6.13  -3.74  -556.662674    2      1      
iter:  30  01:13:56  -5.81  -3.78  -556.661021    2      1      
iter:  31  01:16:10  -5.59  -3.82  -556.663796    3      1      
iter:  32  01:18:30  -5.64  -3.50  -556.662160    3      1      
iter:  33  01:20:52  -5.70  -3.81  -556.661612    2      1      
iter:  34  01:23:14  -5.90  -3.53  -556.662424    2      1      
iter:  35  01:25:37  -6.39  -3.78  -556.661006    2      1      
iter:  36  01:27:57  -6.41  -4.03  -556.661749    2      1      
iter:  37  01:30:18  -6.10  -4.03  -556.661356    2      1      
iter:  38  01:32:39  -6.05  -3.77  -556.661110    3      1      
iter:  39  01:35:04  -5.92  -3.92  -556.663599    2      1      
iter:  40  01:37:25  -5.95  -3.59  -556.661192    2      1      
iter:  41  01:39:44  -6.27  -3.71  -556.661495    2      1      
iter:  42  01:42:15  -6.61  -4.11  -556.660861    2      1      
iter:  43  01:44:42  -6.58  -4.17  -556.661315    2      1      
iter:  44  01:46:56  -6.58  -3.98  -556.661320    2      1      
iter:  45  01:49:19  -6.27  -4.09  -556.660768    2      1      
iter:  46  01:51:41  -6.21  -3.70  -556.662178    2      1      
iter:  47  01:54:01  -6.35  -3.80  -556.660898    2      1      
iter:  48  01:56:20  -6.56  -4.10  -556.661308    2      1      
iter:  49  01:58:39  -6.65  -4.19  -556.661115    2      1      
iter:  50  02:00:59  -6.77  -4.10  -556.660904    2      1      
iter:  51  02:03:18  -6.75  -4.19  -556.661672    2      1      
iter:  52  02:05:38  -6.68  -4.00  -556.660779    2      1      
iter:  53  02:07:56  -6.65  -3.98  -556.661089    2      1      
iter:  54  02:10:15  -6.62  -4.21  -556.660843    2      1      
iter:  55  02:12:34  -6.64  -4.20  -556.661067    2      1      
iter:  56  02:15:01  -6.71  -4.04  -556.661239    2      1      
iter:  57  02:17:16  -6.95  -4.20  -556.660668    2      1      
iter:  58  02:19:33  -7.09  -4.13  -556.661200    2      1      
iter:  59  02:21:48  -7.11  -4.25  -556.660973    2      1      
iter:  60  02:24:06  -6.92  -4.35  -556.661018    2      1      
iter:  61  02:26:26  -6.83  -4.27  -556.661049    2      1      
iter:  62  02:28:44  -6.76  -4.16  -556.660718    2      1      
iter:  63  02:31:04  -6.94  -4.12  -556.661365    2      1      
iter:  64  02:33:23  -7.21  -4.16  -556.660824    2      1      
iter:  65  02:35:39  -7.32  -4.34  -556.660880    2      1      
iter:  66  02:37:59  -7.31  -4.40  -556.660958    2      1      
iter:  67  02:40:15  -7.20  -4.38  -556.660906    2      1      
iter:  68  02:42:33  -6.92  -4.25  -556.661330    2      1      
iter:  69  02:45:02  -6.92  -4.15  -556.660586    2      1      
iter:  70  02:47:17  -7.17  -4.15  -556.660955    2      1      
iter:  71  02:49:35  -7.30  -4.43  -556.660992    2      1      
iter:  72  02:51:52  -7.53  -4.45  -556.660863    2      1      

Converged after 72 iterations.

Dipole moment: (-45.188340, -26.704142, -0.438661) |e|*Ang

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

Kinetic:       +317.624396
Potential:     -443.223855
External:        +0.000000
XC:            -457.342171
Entropy (-ST):   -3.028459
Local:          +27.794997
--------------------------
Free energy:   -558.175092
Extrapolated:  -556.660863

Fermi level: -6.47453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.51977    0.13583
  0   328     -6.47278    0.11014
  0   329     -6.45692    0.10135
  0   330     -6.44600    0.09537

  1   327     -6.51512    0.26671
  1   328     -6.50857    0.25968
  1   329     -6.50134    0.25184
  1   330     -6.48911    0.23840



Forces in eV/Ang:
  0 O    -0.00000    0.00492    1.74758
  1 Mn    0.00000   -0.03983   -2.48304
  2 Mn    0.00000   -0.00046    2.76280
  3 O    -0.91820   -0.00174   -1.01415
  4 O     0.91820   -0.00174   -1.01415
  5 O     0.00000   -0.00541    0.34495
  6 O     0.00000   -0.03258   -0.70170
  7 Mn   -0.00000    0.16158    0.24959
  8 Mn   -0.00000    0.00783   -0.61768
  9 O     0.02971   -0.05098   -0.02242
 10 O    -0.02971   -0.05098   -0.02242
 11 O    -0.00000    0.18453    0.33091
 12 O    -0.00000    0.01426   -0.15823
 13 Mn   -0.00000    0.12631    0.05188
 14 Mn   -0.00000    0.03275    0.07664
 15 O    -0.01261    0.00259    0.00014
 16 O     0.01261    0.00259    0.00014
 17 O    -0.00000    0.25728   -1.02715
 18 O     0.00000   -0.07554   -0.10217
 19 Mn   -0.00000    0.08287    0.20594
 20 Mn   -0.00000    0.10534    2.59399
 21 O     0.01974    0.02047   -0.00587
 22 O    -0.01974    0.02047   -0.00587
 23 O     0.00000   -0.02176   -0.19068
 24 O     0.00000   -0.01302    1.70305
 25 Mn   -0.00000    0.03406   -2.51668
 26 Mn    0.00000   -0.00100    2.75669
 27 O    -0.92288   -0.00058   -1.01428
 28 O     0.92288   -0.00058   -1.01428
 29 O    -0.00000    0.01037    0.40684
 30 O    -0.00000    0.04692   -0.69089
 31 Mn    0.00000   -0.01086    0.29888
 32 Mn    0.00000   -0.08668   -0.30103
 33 O     0.02840    0.01613   -0.04476
 34 O    -0.02840    0.01613   -0.04476
 35 O     0.00000   -0.27447    0.31711
 36 O    -0.00000    0.04515    0.07465
 37 Mn    0.00000   -0.13233   -0.02925
 38 Mn    0.00000   -0.00682    0.07750
 39 O    -0.04609   -0.00841    0.02150
 40 O     0.04609   -0.00841    0.02150
 41 O     0.00000   -0.10625   -0.90046
 42 O    -0.00000    0.07148   -0.10797
 43 Mn    0.00000   -0.03192    0.29807
 44 Mn    0.00000   -0.32329    2.42213
 45 O     1.30327   -0.00877   -1.82007
 46 O    -1.30327   -0.00877   -1.82007
 47 O    -0.00000    0.09827   -0.11910
 48 O    -0.00000    0.01092    1.68752
 49 Mn    0.00000   -0.00080   -2.40511
 50 Mn   -0.00000    0.00135    2.73502
 51 O    -0.91786    0.00227   -1.01206
 52 O     0.91786    0.00227   -1.01206
 53 O    -0.00000    0.00711    0.46430
 54 O     0.00000   -0.01243   -0.63283
 55 Mn    0.00000   -0.15076    0.23712
 56 Mn   -0.00000    0.04628   -0.05900
 57 O    -0.02129    0.03456    0.03906
 58 O     0.02129    0.03456    0.03906
 59 O    -0.00000    0.07754    0.35181
 60 O     0.00000   -0.05697   -0.04764
 61 Mn   -0.00000    0.02589   -0.06331
 62 Mn    0.00000   -0.00905    0.02005
 63 O     0.00597   -0.00277    0.01288
 64 O    -0.00597   -0.00277    0.01288
 65 O     0.00000    0.00107   -0.03738
 66 O    -0.00000    0.01642   -0.05047
 67 Mn    0.00000   -0.05481    0.20686
 68 Mn    0.00000   -0.12107    0.18974
 69 O     0.07431    0.17408   -0.15671
 70 O    -0.07431    0.17408   -0.15671
 71 O     0.00000   -0.02445   -0.26147
 72 N    -0.00000    8.34310    0.75158
 73 N     0.00000   -8.58612    0.55293

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    2.003431   22.728406    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.659315   22.751814    ( 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  02:57:26  -2.33   +inf  -558.801901    36     1      
iter:   2  02:59:45  -1.15  -2.05  -637.562375    38     1      
iter:   3  03:02:06  -1.32  -1.35  -608.751708    36     1      
iter:   4  03:04:31  -2.24  -1.36  -571.423792    37     1      
iter:   5  03:06:50  -2.06  -1.61  -558.869230    3      1      
iter:   6  03:09:11  -2.31  -2.14  -557.562470    3      1      
iter:   7  03:11:36  -3.06  -2.44  -557.323931    3      1      
iter:   8  03:13:56  -3.39  -2.69  -557.345397    3      1      
iter:   9  03:16:16  -3.05  -2.68  -557.691273    3      1      
iter:  10  03:18:49  -3.20  -2.34  -557.279533    3      1      
iter:  11  03:21:09  -3.35  -2.81  -557.306579    2      1      
iter:  12  03:23:26  -3.53  -2.77  -557.575126    2      1      
iter:  13  03:25:43  -3.90  -2.39  -557.293734    2      1      
iter:  14  03:28:05  -4.37  -2.74  -557.239168    3      1      
iter:  15  03:30:25  -4.34  -3.02  -557.266355    2      1      
iter:  16  03:32:42  -4.26  -2.79  -557.250854    3      1      
iter:  17  03:35:05  -4.23  -2.89  -557.257571    3      1      
iter:  18  03:37:27  -3.43  -2.88  -557.844025    3      1      
iter:  19  03:39:50  -3.51  -2.27  -557.245444    3      1      
iter:  20  03:42:10  -4.09  -3.01  -557.264835    3      1      
iter:  21  03:44:32  -4.71  -2.82  -557.229900    2      1      
iter:  22  03:46:52  -4.74  -3.11  -557.250146    2      1      
iter:  23  03:49:14  -4.74  -2.87  -557.240792    3      1      
iter:  24  03:51:47  -4.06  -2.96  -557.259335    3      1      
iter:  25  03:54:01  -4.20  -2.84  -557.230548    2      1      
iter:  26  03:56:20  -3.97  -3.07  -557.276917    3      1      
iter:  27  03:58:41  -4.21  -2.81  -557.242537    3      1      
iter:  28  04:01:03  -4.71  -2.94  -557.218806    2      1      
iter:  29  04:03:28  -5.07  -3.27  -557.221912    3      1      
iter:  30  04:05:50  -4.94  -3.21  -557.222012    3      1      
iter:  31  04:08:10  -4.72  -3.20  -557.216871    3      1      
iter:  32  04:10:31  -4.58  -3.35  -557.222369    3      1      
iter:  33  04:12:48  -4.72  -3.27  -557.216588    3      1      
iter:  34  04:15:08  -5.04  -3.26  -557.220075    2      1      
iter:  35  04:17:25  -5.29  -3.28  -557.212914    3      1      
iter:  36  04:19:45  -5.01  -3.58  -557.223239    2      1      
iter:  37  04:22:02  -5.29  -3.15  -557.213570    2      1      
iter:  38  04:24:29  -5.18  -3.56  -557.215495    3      1      
iter:  39  04:26:52  -5.57  -3.56  -557.214327    2      1      
iter:  40  04:29:02  -5.13  -3.51  -557.218778    2      1      
iter:  41  04:31:20  -4.85  -3.16  -557.219573    3      1      
iter:  42  04:33:35  -5.20  -3.25  -557.214185    3      1      
iter:  43  04:35:53  -5.83  -3.54  -557.215513    2      1      
iter:  44  04:38:11  -5.70  -3.43  -557.212527    2      1      
iter:  45  04:40:29  -5.40  -3.69  -557.214524    2      1      
iter:  46  04:42:48  -5.15  -3.61  -557.212546    2      1      
iter:  47  04:45:07  -5.38  -3.51  -557.215324    2      1      
iter:  48  04:47:27  -5.34  -3.44  -557.213887    2      1      
iter:  49  04:49:45  -5.33  -3.67  -557.213513    2      1      
iter:  50  04:52:07  -5.39  -3.34  -557.214064    3      1      
iter:  51  04:54:32  -5.71  -3.54  -557.213228    3      1      
iter:  52  04:56:43  -6.06  -3.69  -557.212503    2      1      
iter:  53  04:58:57  -6.71  -3.67  -557.212163    2      1      
iter:  54  05:01:16  -6.91  -3.84  -557.212049    2      1      
iter:  55  05:03:33  -6.54  -3.85  -557.212995    2      1      
iter:  56  05:05:51  -5.21  -3.67  -557.220508    3      1      
iter:  57  05:08:09  -5.24  -3.17  -557.211217    3      1      
iter:  58  05:10:27  -5.71  -3.81  -557.211991    2      1      
iter:  59  05:12:47  -5.79  -3.91  -557.212679    2      1      
iter:  60  05:15:05  -6.31  -3.70  -557.212122    2      1      
iter:  61  05:17:25  -6.90  -3.83  -557.211570    2      1      
iter:  62  05:19:43  -6.55  -4.12  -557.211048    2      1      
iter:  63  05:22:02  -6.20  -4.22  -557.212598    2      1      
iter:  64  05:24:30  -6.24  -3.80  -557.211815    2      1      
iter:  65  05:26:43  -6.34  -4.13  -557.211194    2      1      
iter:  66  05:29:02  -6.56  -4.13  -557.211189    2      1      
iter:  67  05:31:19  -6.97  -4.29  -557.211359    2      1      
iter:  68  05:33:34  -6.91  -4.62  -557.211613    2      1      
iter:  69  05:35:53  -7.49  -4.08  -557.211484    2      1      

Converged after 69 iterations.

Dipole moment: (-45.186434, -26.720691, -0.404536) |e|*Ang

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

Kinetic:       +318.237785
Potential:     -443.774245
External:        +0.000000
XC:            -457.947644
Entropy (-ST):   -3.021174
Local:          +27.783208
--------------------------
Free energy:   -558.722071
Extrapolated:  -557.211484

Fermi level: -6.44090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.48659    0.13606
  0   328     -6.44084    0.11108
  0   329     -6.42529    0.10246
  0   330     -6.41470    0.09664

  1   327     -6.48312    0.26844
  1   328     -6.47469    0.25942
  1   329     -6.46980    0.25411
  1   330     -6.45512    0.23800



Forces in eV/Ang:
  0 O    -0.00000    0.00594    1.74492
  1 Mn    0.00000   -0.03979   -2.48847
  2 Mn    0.00000   -0.00024    2.76567
  3 O    -0.91915   -0.00157   -1.01572
  4 O     0.91915   -0.00157   -1.01572
  5 O     0.00000   -0.00490    0.34484
  6 O     0.00000   -0.03250   -0.70407
  7 Mn   -0.00000    0.16192    0.25056
  8 Mn   -0.00000    0.00889   -0.62081
  9 O     0.02909   -0.05133   -0.02249
 10 O    -0.02909   -0.05133   -0.02249
 11 O    -0.00000    0.18464    0.33094
 12 O    -0.00000    0.01641   -0.15415
 13 Mn   -0.00000    0.11119    0.07831
 14 Mn   -0.00000    0.03066    0.07193
 15 O    -0.01551    0.00256   -0.00107
 16 O     0.01551    0.00256   -0.00107
 17 O    -0.00000    0.26758   -0.96673
 18 O     0.00000   -0.06927   -0.09416
 19 Mn   -0.00000    0.08182    0.19158
 20 Mn   -0.00000    0.06548    2.38217
 21 O     0.01620    0.02548   -0.00882
 22 O    -0.01620    0.02548   -0.00882
 23 O     0.00000   -0.02079   -0.18710
 24 O     0.00000   -0.01395    1.70034
 25 Mn   -0.00000    0.03403   -2.52405
 26 Mn    0.00000   -0.00109    2.75967
 27 O    -0.92356   -0.00055   -1.01570
 28 O     0.92356   -0.00055   -1.01570
 29 O    -0.00000    0.01021    0.40653
 30 O    -0.00000    0.04698   -0.69320
 31 Mn    0.00000   -0.01029    0.29975
 32 Mn    0.00000   -0.08778   -0.30424
 33 O     0.02779    0.01655   -0.04548
 34 O    -0.02779    0.01655   -0.04548
 35 O     0.00000   -0.27448    0.31735
 36 O    -0.00000    0.04532    0.07962
 37 Mn    0.00000   -0.12877   -0.02971
 38 Mn    0.00000   -0.00393    0.07260
 39 O    -0.04436   -0.00815    0.01877
 40 O     0.04436   -0.00815    0.01877
 41 O     0.00000   -0.11681   -0.85328
 42 O    -0.00000    0.06513   -0.09948
 43 Mn    0.00000   -0.03050    0.26983
 44 Mn    0.00000   -0.28385    2.23089
 45 O     1.35716   -0.00963   -1.95430
 46 O    -1.35716   -0.00963   -1.95430
 47 O    -0.00000    0.09741   -0.11680
 48 O    -0.00000    0.01090    1.68432
 49 Mn    0.00000   -0.00085   -2.41138
 50 Mn   -0.00000    0.00124    2.73805
 51 O    -0.91878    0.00204   -1.01358
 52 O     0.91878    0.00204   -1.01358
 53 O    -0.00000    0.00693    0.46277
 54 O     0.00000   -0.01260   -0.63508
 55 Mn    0.00000   -0.15158    0.23808
 56 Mn   -0.00000    0.04548   -0.06337
 57 O    -0.02200    0.03433    0.03911
 58 O     0.02200    0.03433    0.03911
 59 O    -0.00000    0.07731    0.35144
 60 O     0.00000   -0.05583   -0.05156
 61 Mn   -0.00000    0.03747   -0.04489
 62 Mn    0.00000   -0.01036    0.01909
 63 O     0.00446   -0.00276    0.01159
 64 O    -0.00446   -0.00276    0.01159
 65 O     0.00000   -0.00069   -0.03170
 66 O    -0.00000    0.01642   -0.05248
 67 Mn    0.00000   -0.05569    0.19056
 68 Mn    0.00000   -0.11037    0.17942
 69 O     0.07251    0.16169   -0.15631
 70 O    -0.07251    0.16169   -0.15631
 71 O     0.00000   -0.02277   -0.24721
 72 N    -0.00000    9.26578    0.92971
 73 N     0.00000   -9.54623    0.74438

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    2.022522   22.703311    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.635102   22.719976    ( 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  05:41:10  -2.32   +inf  -566.841806    3      1      
iter:   2  05:43:31  +0.42  -1.66  -1164.780146    38     1      
iter:   3  05:45:53  -0.94  -0.89  -683.957085    38     1      
iter:   4  05:48:13  -1.06  -1.27  -559.548361    36     1      
iter:   5  05:50:32  -0.90  -2.05  -565.203242    37     1      
iter:   6  05:53:00  -1.80  -1.80  -559.200675    38     1      
iter:   7  05:55:27  -1.67  -2.09  -559.263151    3      1      
iter:   8  05:57:37  -1.91  -2.02  -558.458889    3      1      
iter:   9  05:59:58  -2.30  -2.21  -557.902587    3      1      
iter:  10  06:02:17  -2.53  -2.36  -557.800556    3      1      
iter:  11  06:04:37  -2.89  -2.47  -557.613985    3      1      
iter:  12  06:06:58  -3.06  -2.94  -557.668447    2      1      
iter:  13  06:09:16  -3.35  -2.74  -557.602729    3      1      
iter:  14  06:11:38  -3.31  -3.05  -557.651004    3      1      
iter:  15  06:14:00  -3.61  -2.84  -557.620714    3      1      
iter:  16  06:16:22  -3.45  -2.91  -557.721259    2      1      
iter:  17  06:18:42  -3.68  -2.57  -557.677706    3      1      
iter:  18  06:21:02  -3.88  -2.72  -557.613473    2      1      
iter:  19  06:23:23  -4.18  -3.01  -557.666307    2      1      
iter:  20  06:25:53  -4.47  -2.70  -557.629574    2      1      
iter:  21  06:28:17  -4.40  -2.82  -557.631098    3      1      
iter:  22  06:30:29  -4.11  -2.84  -557.590630    3      1      
iter:  23  06:32:50  -4.01  -3.17  -557.600182    2      1      
iter:  24  06:35:11  -4.56  -3.03  -557.612413    3      1      
iter:  25  06:37:29  -3.99  -2.92  -557.705044    3      1      
iter:  26  06:39:52  -4.07  -2.64  -557.589083    3      1      
iter:  27  06:42:14  -4.51  -3.20  -557.597455    3      1      
iter:  28  06:44:38  -4.86  -3.07  -557.580947    3      1      
iter:  29  06:46:56  -4.99  -3.44  -557.579256    2      1      
iter:  30  06:49:15  -4.87  -3.66  -557.579070    3      1      
iter:  31  06:51:37  -5.25  -3.48  -557.579651    3      1      
iter:  32  06:53:58  -5.17  -3.63  -557.578243    2      1      
iter:  33  06:56:24  -5.37  -3.54  -557.577816    2      1      
iter:  34  06:58:55  -5.65  -3.76  -557.577791    2      1      
iter:  35  07:01:08  -5.85  -3.99  -557.578397    2      1      
iter:  36  07:03:29  -6.00  -3.78  -557.578427    2      1      
iter:  37  07:05:48  -6.10  -3.84  -557.577780    2      1      
iter:  38  07:08:10  -6.08  -3.95  -557.578987    2      1      
iter:  39  07:10:32  -5.93  -3.76  -557.578739    2      1      
iter:  40  07:12:56  -5.99  -3.74  -557.578003    2      1      
iter:  41  07:15:17  -5.51  -3.86  -557.582532    3      1      
iter:  42  07:17:38  -5.54  -3.25  -557.577951    3      1      
iter:  43  07:19:56  -6.02  -3.90  -557.578708    2      1      
iter:  44  07:22:18  -6.42  -3.82  -557.578299    2      1      
iter:  45  07:24:40  -6.56  -3.88  -557.578157    2      1      
iter:  46  07:27:03  -6.80  -3.90  -557.578196    2      1      
iter:  47  07:29:24  -5.59  -3.93  -557.582161    2      1      
iter:  48  07:31:48  -5.72  -3.30  -557.578637    2      1      
iter:  49  07:34:22  -6.30  -3.84  -557.578094    2      1      
iter:  50  07:36:33  -6.20  -3.94  -557.578357    2      1      
iter:  51  07:38:52  -6.31  -3.94  -557.579193    2      1      
iter:  52  07:41:16  -6.51  -3.76  -557.578302    2      1      
iter:  53  07:43:39  -5.81  -3.94  -557.579199    2      1      
iter:  54  07:45:56  -5.79  -3.57  -557.577913    2      1      
iter:  55  07:48:14  -6.46  -4.03  -557.578590    2      1      
iter:  56  07:50:32  -6.82  -3.92  -557.578514    2      1      
iter:  57  07:52:50  -6.74  -4.03  -557.577984    2      1      
iter:  58  07:55:09  -6.52  -4.16  -557.578529    2      1      
iter:  59  07:57:27  -6.60  -3.97  -557.578148    2      1      
iter:  60  07:59:46  -6.91  -4.45  -557.578211    2      1      
iter:  61  08:02:05  -6.68  -4.53  -557.577897    2      1      
iter:  62  08:04:23  -7.09  -4.25  -557.578090    2      1      
iter:  63  08:06:42  -7.80  -4.61  -557.578063    2      1      

Converged after 63 iterations.

Dipole moment: (-45.185326, -26.730148, -0.380646) |e|*Ang

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

Kinetic:       +319.860309
Potential:     -445.108786
External:        +0.000000
XC:            -458.624555
Entropy (-ST):   -3.017499
Local:          +27.803718
--------------------------
Free energy:   -559.086812
Extrapolated:  -557.578063

Fermi level: -6.41559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.46208    0.13648
  0   328     -6.41582    0.11124
  0   329     -6.40065    0.10283
  0   330     -6.38945    0.09668

  1   327     -6.45858    0.26927
  1   328     -6.44974    0.25980
  1   329     -6.44480    0.25446
  1   330     -6.43022    0.23845



Forces in eV/Ang:
  0 O    -0.00000    0.00518    1.74394
  1 Mn    0.00000   -0.04058   -2.48539
  2 Mn    0.00000   -0.00034    2.76596
  3 O    -0.92058   -0.00168   -1.01493
  4 O     0.92058   -0.00168   -1.01493
  5 O     0.00000   -0.00534    0.34537
  6 O     0.00000   -0.03262   -0.70237
  7 Mn   -0.00000    0.16224    0.25024
  8 Mn   -0.00000    0.00778   -0.62074
  9 O     0.02924   -0.05151   -0.02183
 10 O    -0.02924   -0.05151   -0.02183
 11 O    -0.00000    0.18418    0.32935
 12 O    -0.00000    0.01797   -0.15281
 13 Mn   -0.00000    0.11112    0.09127
 14 Mn   -0.00000    0.03137    0.07282
 15 O    -0.01590    0.00186   -0.00228
 16 O     0.01590    0.00186   -0.00228
 17 O    -0.00000    0.28090   -0.96246
 18 O     0.00000   -0.06970   -0.09598
 19 Mn   -0.00000    0.07867    0.18754
 20 Mn   -0.00000    0.00708    2.29215
 21 O     0.01480    0.02287   -0.00848
 22 O    -0.01480    0.02287   -0.00848
 23 O     0.00000   -0.02205   -0.17609
 24 O     0.00000   -0.01320    1.69910
 25 Mn   -0.00000    0.03408   -2.51985
 26 Mn    0.00000   -0.00100    2.75987
 27 O    -0.92528   -0.00055   -1.01498
 28 O     0.92528   -0.00055   -1.01498
 29 O    -0.00000    0.01074    0.40703
 30 O    -0.00000    0.04696   -0.69157
 31 Mn    0.00000   -0.01069    0.29915
 32 Mn    0.00000   -0.08806   -0.30474
 33 O     0.02802    0.01617   -0.04496
 34 O    -0.02802    0.01617   -0.04496
 35 O     0.00000   -0.27434    0.31571
 36 O    -0.00000    0.04489    0.08396
 37 Mn    0.00000   -0.13003   -0.02565
 38 Mn    0.00000   -0.00485    0.07331
 39 O    -0.04495   -0.00807    0.01690
 40 O     0.04495   -0.00807    0.01690
 41 O     0.00000   -0.13119   -0.84636
 42 O    -0.00000    0.06551   -0.10136
 43 Mn    0.00000   -0.02988    0.25184
 44 Mn    0.00000   -0.23520    2.14263
 45 O     1.48558   -0.00861   -2.09777
 46 O    -1.48558   -0.00861   -2.09777
 47 O    -0.00000    0.09917   -0.10639
 48 O    -0.00000    0.01095    1.68291
 49 Mn    0.00000   -0.00033   -2.40847
 50 Mn   -0.00000    0.00125    2.73842
 51 O    -0.92022    0.00215   -1.01289
 52 O     0.92022    0.00215   -1.01289
 53 O    -0.00000    0.00718    0.46288
 54 O     0.00000   -0.01251   -0.63338
 55 Mn    0.00000   -0.15135    0.23761
 56 Mn   -0.00000    0.04634   -0.06452
 57 O    -0.02189    0.03477    0.03982
 58 O     0.02189    0.03477    0.03982
 59 O    -0.00000    0.07740    0.35010
 60 O     0.00000   -0.05564   -0.05144
 61 Mn   -0.00000    0.04246   -0.03770
 62 Mn    0.00000   -0.00977    0.01968
 63 O     0.00518   -0.00221    0.01041
 64 O    -0.00518   -0.00221    0.01041
 65 O     0.00000   -0.00214   -0.02615
 66 O    -0.00000    0.01568   -0.05578
 67 Mn    0.00000   -0.05226    0.18460
 68 Mn    0.00000   -0.10470    0.16616
 69 O     0.07215    0.16054   -0.15333
 70 O    -0.07215    0.16054   -0.15333
 71 O     0.00000   -0.02175   -0.23647
 72 N    -0.00000    9.79040    1.11284
 73 N     0.00000   -9.99800    1.03805

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    2.029061   22.690421    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.626004   22.704197    ( 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  08:13:54  -3.04   +inf  -558.821222    4      1      
iter:   2  08:16:18  -1.21  -2.13  -683.328531    3      1      
iter:   3  08:18:40  -2.02  -1.17  -573.269728    4      1      
iter:   4  08:21:04  -2.02  -1.63  -557.913573    3      1      
iter:   5  08:23:25  -2.41  -2.56  -557.929562    3      1      
iter:   6  08:25:49  -2.74  -2.52  -558.062972    3      1      
iter:   7  08:28:10  -3.18  -2.42  -557.798728    3      1      
iter:   8  08:30:34  -3.41  -2.60  -557.759717    3      1      
iter:   9  08:32:57  -3.32  -2.80  -558.584492    3      1      
iter:  10  08:35:19  -3.34  -2.22  -557.735266    3      1      
iter:  11  08:37:40  -3.74  -2.90  -557.732869    3      1      
iter:  12  08:40:08  -4.24  -2.98  -557.707859    2      1      
iter:  13  08:42:33  -4.46  -3.53  -557.720732    3      1      
iter:  14  08:44:44  -4.85  -3.12  -557.709342    3      1      
iter:  15  08:47:08  -4.81  -3.47  -557.709010    2      1      
iter:  16  08:49:30  -4.57  -3.42  -557.715900    3      1      
iter:  17  08:51:53  -4.82  -3.09  -557.730153    3      1      
iter:  18  08:54:15  -4.93  -2.97  -557.710220    2      1      
iter:  19  08:56:37  -4.81  -3.48  -557.710171    3      1      
iter:  20  08:59:01  -5.19  -3.34  -557.710762    3      1      
iter:  21  09:01:23  -5.88  -3.31  -557.711050    2      1      
iter:  22  09:03:46  -5.61  -3.30  -557.708736    2      1      
iter:  23  09:06:09  -4.94  -3.39  -557.712718    2      1      
iter:  24  09:08:31  -4.82  -3.18  -557.709300    2      1      
iter:  25  09:10:53  -4.67  -3.43  -557.712798    3      1      
iter:  26  09:13:26  -5.01  -3.25  -557.714935    3      1      
iter:  27  09:15:37  -5.69  -3.19  -557.709866    2      1      
iter:  28  09:17:55  -5.96  -3.36  -557.711768    2      1      
iter:  29  09:20:19  -5.78  -3.29  -557.709613    2      1      
iter:  30  09:22:39  -5.15  -3.35  -557.711868    2      1      
iter:  31  09:25:01  -5.22  -3.24  -557.707300    2      1      
iter:  32  09:27:22  -4.52  -3.48  -557.752620    3      1      
iter:  33  09:29:40  -4.53  -2.78  -557.710209    3      1      
iter:  34  09:32:00  -5.08  -3.32  -557.705986    3      1      
iter:  35  09:34:21  -6.04  -3.51  -557.704410    2      1      
iter:  36  09:36:39  -6.25  -3.72  -557.703171    2      1      
iter:  37  09:38:59  -6.43  -4.01  -557.703762    2      1      
iter:  38  09:41:17  -6.39  -3.82  -557.703043    2      1      
iter:  39  09:43:49  -6.60  -4.26  -557.702815    2      1      
iter:  40  09:46:02  -6.24  -4.17  -557.703582    2      1      
iter:  41  09:48:17  -6.28  -3.95  -557.702583    2      1      
iter:  42  09:50:30  -6.70  -4.16  -557.702967    2      1      
iter:  43  09:52:48  -7.10  -4.36  -557.702885    2      1      
iter:  44  09:55:03  -7.52  -4.37  -557.702866    2      1      

Converged after 44 iterations.

Dipole moment: (-45.185101, -26.732331, -0.371468) |e|*Ang

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

Kinetic:       +320.205718
Potential:     -445.325066
External:        +0.000000
XC:            -458.860331
Entropy (-ST):   -3.016979
Local:          +27.785303
--------------------------
Free energy:   -559.211356
Extrapolated:  -557.702866

Fermi level: -6.40732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.45391    0.13654
  0   328     -6.40750    0.11121
  0   329     -6.39261    0.10296
  0   330     -6.38144    0.09682

  1   327     -6.45091    0.26991
  1   328     -6.44150    0.25983
  1   329     -6.43679    0.25473
  1   330     -6.42250    0.23906



Forces in eV/Ang:
  0 O    -0.00000    0.00521    1.74836
  1 Mn    0.00000   -0.03985   -2.47835
  2 Mn    0.00000   -0.00028    2.76310
  3 O    -0.91813   -0.00171   -1.01514
  4 O     0.91813   -0.00171   -1.01514
  5 O     0.00000   -0.00535    0.34678
  6 O     0.00000   -0.03273   -0.70576
  7 Mn   -0.00000    0.16339    0.25072
  8 Mn   -0.00000    0.00843   -0.62156
  9 O     0.03050   -0.05133   -0.02238
 10 O    -0.03050   -0.05133   -0.02238
 11 O    -0.00000    0.18436    0.33043
 12 O    -0.00000    0.01864   -0.15248
 13 Mn   -0.00000    0.11345    0.09645
 14 Mn   -0.00000    0.03278    0.07358
 15 O    -0.01811    0.00137   -0.00186
 16 O     0.01811    0.00137   -0.00186
 17 O    -0.00000    0.28936   -0.96470
 18 O     0.00000   -0.06933   -0.09023
 19 Mn   -0.00000    0.07607    0.18155
 20 Mn    0.00000   -0.02699    2.26834
 21 O     0.01214    0.02324   -0.01359
 22 O    -0.01214    0.02324   -0.01359
 23 O     0.00000   -0.02298   -0.17834
 24 O     0.00000   -0.01362    1.70404
 25 Mn   -0.00000    0.03375   -2.51340
 26 Mn    0.00000   -0.00148    2.75703
 27 O    -0.92276   -0.00060   -1.01525
 28 O     0.92276   -0.00060   -1.01525
 29 O    -0.00000    0.01083    0.40869
 30 O    -0.00000    0.04711   -0.69470
 31 Mn    0.00000   -0.01110    0.30015
 32 Mn    0.00000   -0.08948   -0.30560
 33 O     0.02939    0.01606   -0.04553
 34 O    -0.02939    0.01606   -0.04553
 35 O     0.00000   -0.27461    0.31670
 36 O    -0.00000    0.04472    0.08708
 37 Mn    0.00000   -0.13084   -0.02285
 38 Mn    0.00000   -0.00696    0.07449
 39 O    -0.04727   -0.00778    0.01730
 40 O     0.04727   -0.00778    0.01730
 41 O     0.00000   -0.13964   -0.84756
 42 O    -0.00000    0.06541   -0.09614
 43 Mn    0.00000   -0.02954    0.23770
 44 Mn    0.00000   -0.20685    2.11678
 45 O     1.55939   -0.00836   -2.19824
 46 O    -1.55939   -0.00836   -2.19824
 47 O    -0.00000    0.10053   -0.10846
 48 O    -0.00000    0.01137    1.68822
 49 Mn    0.00000   -0.00082   -2.40027
 50 Mn   -0.00000    0.00170    2.73552
 51 O    -0.91796    0.00224   -1.01309
 52 O     0.91796    0.00224   -1.01309
 53 O    -0.00000    0.00720    0.46401
 54 O     0.00000   -0.01258   -0.63668
 55 Mn    0.00000   -0.15192    0.23784
 56 Mn   -0.00000    0.04681   -0.06533
 57 O    -0.02073    0.03470    0.03916
 58 O     0.02073    0.03470    0.03916
 59 O    -0.00000    0.07753    0.35047
 60 O     0.00000   -0.05620   -0.04915
 61 Mn   -0.00000    0.04200   -0.03569
 62 Mn    0.00000   -0.00898    0.01955
 63 O     0.00300   -0.00189    0.01124
 64 O    -0.00300   -0.00189    0.01124
 65 O     0.00000   -0.00273   -0.02599
 66 O    -0.00000    0.01498   -0.05093
 67 Mn    0.00000   -0.04986    0.17739
 68 Mn    0.00000   -0.10479    0.16816
 69 O     0.06931    0.16004   -0.15760
 70 O    -0.06931    0.16004   -0.15760
 71 O     0.00000   -0.02155   -0.23482
 72 N    -0.00000    9.87614    1.23623
 73 N     0.00000  -10.09416    1.11501

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     O   Mn   O         
          MnO   O    O           
        Mn       Mn              
          OMn  Mn  OnO           
            O   OMn              
        OMn   O    OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        O Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.040326   22.669664    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.608126   22.680687    ( 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  -2.56   +inf  -559.986288    4      1      
iter:   2  11:31:47  -0.87  -2.04  -690.129460    36     1      
iter:   3  11:34:07  -1.65  -1.23  -566.130857    3      1      
iter:   4  11:36:39  -1.94  -1.71  -560.696599    37     1      
iter:   5  11:38:52  -2.11  -2.00  -561.617183    3      1      
iter:   6  11:41:10  -2.89  -1.89  -558.187130    3      1      
iter:   7  11:43:31  -3.10  -2.47  -558.180886    3      1      
iter:   8  11:45:49  -3.35  -2.45  -558.220367    3      1      
iter:   9  11:48:06  -3.46  -2.47  -558.035305    3      1      
iter:  10  11:50:25  -3.49  -2.71  -558.297094    3      1      
iter:  11  11:52:43  -4.15  -2.39  -558.059372    3      1      
iter:  12  11:55:02  -4.08  -2.67  -557.959366    3      1      
iter:  13  11:57:23  -4.54  -3.23  -557.961878    3      1      
iter:  14  11:59:41  -4.61  -3.15  -557.958799    3      1      
iter:  15  12:02:01  -4.56  -3.28  -557.979926    3      1      
iter:  16  12:04:20  -4.33  -2.98  -558.002554    2      1      
iter:  17  12:06:39  -4.30  -2.81  -557.971289    3      1      
iter:  18  12:09:09  -4.46  -2.99  -557.965309    3      1      
iter:  19  12:11:22  -4.63  -3.10  -557.963661    3      1      
iter:  20  12:13:39  -4.83  -3.14  -557.972682    3      1      
iter:  21  12:15:57  -5.01  -3.01  -557.957725    2      1      
iter:  22  12:18:14  -5.11  -3.31  -557.971389    3      1      
iter:  23  12:20:33  -4.19  -3.00  -558.026286    3      1      
iter:  24  12:22:54  -4.26  -2.76  -557.973946    2      1      
iter:  25  12:25:13  -4.78  -2.97  -557.965722    2      1      
iter:  26  12:27:33  -4.77  -3.11  -557.964187    2      1      
iter:  27  12:29:50  -4.81  -3.11  -557.970616    2      1      
iter:  28  12:32:08  -4.10  -3.00  -558.022262    3      1      
iter:  29  12:34:29  -4.06  -2.78  -557.959714    3      1      
iter:  30  12:36:47  -4.43  -3.16  -557.955209    3      1      
iter:  31  12:39:07  -4.95  -3.18  -557.957446    3      1      
iter:  32  12:41:35  -5.62  -3.19  -557.953807    2      1      
iter:  33  12:43:59  -5.89  -3.30  -557.953022    2      1      
iter:  34  12:46:15  -5.20  -3.34  -557.950355    2      1      
iter:  35  12:48:33  -5.21  -3.46  -557.952380    2      1      
iter:  36  12:50:52  -4.77  -3.43  -557.957103    3      1      
iter:  37  12:53:12  -4.71  -3.23  -557.949966    3      1      
iter:  38  12:55:29  -5.15  -3.33  -557.949822    3      1      
iter:  39  12:57:49  -5.34  -3.46  -557.947719    2      1      
iter:  40  13:00:06  -5.43  -3.73  -557.947956    2      1      
iter:  41  13:02:24  -5.81  -3.76  -557.947263    2      1      
iter:  42  13:04:45  -5.69  -3.85  -557.948838    3      1      
iter:  43  13:07:02  -5.95  -3.58  -557.947213    3      1      
iter:  44  13:09:22  -6.21  -3.85  -557.946333    2      1      
iter:  45  13:11:43  -5.68  -3.85  -557.947994    2      1      
iter:  46  13:14:15  -5.73  -3.72  -557.949156    2      1      
iter:  47  13:16:28  -5.84  -3.56  -557.948839    2      1      
iter:  48  13:18:45  -5.86  -3.58  -557.949028    2      1      
iter:  49  13:21:05  -5.87  -3.56  -557.947706    2      1      
iter:  50  13:23:26  -5.45  -3.88  -557.947357    3      1      
iter:  51  13:25:44  -5.42  -3.49  -557.948321    3      1      
iter:  52  13:28:03  -5.78  -3.69  -557.947284    2      1      
iter:  53  13:30:21  -6.58  -3.89  -557.946995    2      1      
iter:  54  13:32:41  -6.58  -4.01  -557.947929    2      1      
iter:  55  13:35:01  -6.12  -3.71  -557.947512    2      1      
iter:  56  13:37:18  -6.32  -3.83  -557.948383    2      1      
iter:  57  13:39:38  -6.25  -3.68  -557.947274    2      1      
iter:  58  13:42:05  -5.87  -3.84  -557.947104    2      1      
iter:  59  13:44:33  -5.74  -3.93  -557.946572    2      1      
iter:  60  13:46:45  -5.72  -3.90  -557.947866    2      1      
iter:  61  13:49:02  -5.78  -3.73  -557.948093    3      1      
iter:  62  13:51:22  -6.12  -3.68  -557.946511    2      1      
iter:  63  13:53:44  -6.42  -3.82  -557.947633    2      1      
iter:  64  13:56:04  -6.15  -3.80  -557.947346    2      1      
iter:  65  13:58:26  -6.44  -3.89  -557.947421    2      1      
iter:  66  14:00:47  -5.91  -3.84  -557.947901    2      1      
iter:  67  14:03:07  -6.03  -3.87  -557.946699    2      1      
iter:  68  14:05:28  -6.06  -4.05  -557.947028    2      1      
iter:  69  14:07:47  -5.96  -3.79  -557.946550    2      1      
iter:  70  14:10:10  -6.10  -4.07  -557.947725    2      1      
iter:  71  14:12:39  -6.38  -3.81  -557.946384    2      1      
iter:  72  14:14:52  -6.04  -3.94  -557.947706    2      1      
iter:  73  14:17:08  -6.48  -3.97  -557.947112    2      1      
iter:  74  14:19:22  -7.22  -3.98  -557.947110    2      1      
iter:  75  14:21:38  -6.75  -3.99  -557.947069    2      1      
iter:  76  14:23:55  -6.74  -4.01  -557.946761    2      1      
iter:  77  14:26:10  -5.61  -4.07  -557.949702    2      1      
iter:  78  14:28:28  -5.73  -3.30  -557.947129    2      1      
iter:  79  14:30:43  -6.08  -4.07  -557.947288    2      1      
iter:  80  14:33:01  -6.71  -3.96  -557.946910    2      1      
iter:  81  14:35:17  -7.15  -4.16  -557.946926    2      1      
iter:  82  14:37:35  -7.13  -4.11  -557.947131    2      1      
iter:  83  14:39:50  -5.70  -4.03  -557.951335    2      1      
iter:  84  14:42:12  -5.74  -3.24  -557.946795    2      1      
iter:  85  14:44:35  -6.34  -4.14  -557.947219    2      1      
iter:  86  14:46:43  -6.89  -3.98  -557.946919    2      1      
iter:  87  14:49:01  -7.38  -4.16  -557.946919    2      1      
iter:  88  14:51:15  -7.41  -4.15  -557.946843    2      1      

Converged after 88 iterations.

Dipole moment: (-45.184389, -26.739170, -0.351917) |e|*Ang

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

Kinetic:       +321.786512
Potential:     -446.611442
External:        +0.000000
XC:            -459.399699
Entropy (-ST):   -3.013348
Local:          +27.784460
--------------------------
Free energy:   -559.453517
Extrapolated:  -557.946843

Fermi level: -6.38782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.43409    0.13637
  0   328     -6.38916    0.11186
  0   329     -6.37365    0.10325
  0   330     -6.36330    0.09756

  1   327     -6.43324    0.27184
  1   328     -6.42144    0.25922
  1   329     -6.41857    0.25612
  1   330     -6.40276    0.23880



Forces in eV/Ang:
  0 O    -0.00000    0.00585    1.74345
  1 Mn    0.00000   -0.03865   -2.48487
  2 Mn   -0.00000    0.00033    2.76560
  3 O    -0.91966   -0.00064   -1.01507
  4 O     0.91966   -0.00064   -1.01507
  5 O     0.00000   -0.00503    0.34687
  6 O     0.00000   -0.03244   -0.70467
  7 Mn   -0.00000    0.16374    0.25040
  8 Mn   -0.00000    0.00814   -0.62315
  9 O     0.02968   -0.05128   -0.02210
 10 O    -0.02968   -0.05128   -0.02210
 11 O    -0.00000    0.18423    0.32857
 12 O    -0.00000    0.01920   -0.15469
 13 Mn   -0.00000    0.11307    0.10410
 14 Mn   -0.00000    0.03263    0.07067
 15 O    -0.01865    0.00174   -0.00451
 16 O     0.01865    0.00174   -0.00451
 17 O    -0.00000    0.29901   -0.97361
 18 O     0.00000   -0.07031   -0.09079
 19 Mn   -0.00000    0.07115    0.16520
 20 Mn    0.00000   -0.07513    2.21440
 21 O     0.01468    0.01814   -0.02151
 22 O    -0.01468    0.01814   -0.02151
 23 O     0.00000   -0.02372   -0.17078
 24 O     0.00000   -0.01483    1.69901
 25 Mn   -0.00000    0.03320   -2.52114
 26 Mn    0.00000   -0.00266    2.75923
 27 O    -0.92421   -0.00117   -1.01520
 28 O     0.92421   -0.00117   -1.01520
 29 O    -0.00000    0.01022    0.40847
 30 O    -0.00000    0.04659   -0.69323
 31 Mn    0.00000   -0.01115    0.29993
 32 Mn    0.00000   -0.08950   -0.30756
 33 O     0.02868    0.01593   -0.04555
 34 O    -0.02868    0.01593   -0.04555
 35 O     0.00000   -0.27462    0.31497
 36 O    -0.00000    0.04427    0.08639
 37 Mn    0.00000   -0.13223   -0.01968
 38 Mn    0.00000   -0.00579    0.07132
 39 O    -0.04806   -0.00766    0.01453
 40 O     0.04806   -0.00766    0.01453
 41 O     0.00000   -0.15121   -0.84992
 42 O    -0.00000    0.06655   -0.09676
 43 Mn    0.00000   -0.02862    0.21058
 44 Mn    0.00000   -0.16858    2.05705
 45 O     1.67378   -0.00331   -2.33683
 46 O    -1.67378   -0.00331   -2.33683
 47 O    -0.00000    0.10185   -0.10198
 48 O    -0.00000    0.01200    1.68340
 49 Mn    0.00000   -0.00164   -2.40602
 50 Mn   -0.00000    0.00225    2.73745
 51 O    -0.91942    0.00171   -1.01302
 52 O     0.91942    0.00171   -1.01302
 53 O    -0.00000    0.00781    0.46326
 54 O     0.00000   -0.01233   -0.63458
 55 Mn    0.00000   -0.15217    0.23760
 56 Mn   -0.00000    0.04683   -0.06812
 57 O    -0.02151    0.03470    0.03972
 58 O     0.02151    0.03470    0.03972
 59 O    -0.00000    0.07750    0.34919
 60 O     0.00000   -0.05552   -0.05049
 61 Mn   -0.00000    0.04592   -0.02868
 62 Mn    0.00000   -0.01085    0.01735
 63 O     0.00352   -0.00190    0.00849
 64 O    -0.00352   -0.00190    0.00849
 65 O     0.00000   -0.00366   -0.02573
 66 O    -0.00000    0.01443   -0.05295
 67 Mn    0.00000   -0.04527    0.15886
 68 Mn    0.00000   -0.10121    0.16254
 69 O     0.07260    0.16101   -0.16242
 70 O    -0.07260    0.16101   -0.16242
 71 O     0.00000   -0.02062   -0.23425
 72 N    -0.00000   10.23662    1.28940
 73 N     0.00000  -10.47929    1.30305

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    2.041031   22.641778    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.595639   22.655350    ( 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  14:56:30  -2.47   +inf  -568.566368    3      1      
iter:   2  14:58:51  +0.50  -1.66  -1208.616861    38     1      
iter:   3  15:01:13  -0.46  -0.87  -747.221605    38     1      
iter:   4  15:03:31  -1.38  -1.10  -612.914524    4      1      
iter:   5  15:05:51  -1.15  -1.42  -561.834060    3      1      
iter:   6  15:08:09  -1.08  -1.96  -559.800020    3      1      
iter:   7  15:10:28  -1.50  -2.05  -561.559569    37     1      
iter:   8  15:12:58  -1.70  -1.93  -558.461475    4      1      
iter:   9  15:15:22  -1.95  -2.28  -558.545162    3      1      
iter:  10  15:17:35  -2.10  -2.31  -558.217527    3      1      
iter:  11  15:19:56  -2.66  -2.51  -560.032034    3      1      
iter:  12  15:22:16  -2.36  -2.04  -558.615799    3      1      
iter:  13  15:24:38  -2.90  -2.25  -558.035980    3      1      
iter:  14  15:26:58  -3.08  -3.02  -558.035297    3      1      
iter:  15  15:29:20  -3.19  -3.01  -558.045903    3      1      
iter:  16  15:31:40  -3.46  -2.95  -558.043709    2      1      
iter:  17  15:34:01  -3.61  -2.98  -558.061980    3      1      
iter:  18  15:36:23  -3.53  -2.91  -558.120160    3      1      
iter:  19  15:38:43  -3.64  -2.64  -558.091582    2      1      
iter:  20  15:41:06  -4.08  -2.74  -558.060056    3      1      
iter:  21  15:43:26  -4.14  -2.89  -558.064517    3      1      
iter:  22  15:45:56  -4.28  -2.84  -558.026544    3      1      
iter:  23  15:48:18  -4.56  -3.15  -558.032341    2      1      
iter:  24  15:50:31  -4.82  -3.05  -558.032257    2      1      
iter:  25  15:52:48  -3.68  -3.03  -558.260848    3      1      
iter:  26  15:55:06  -3.92  -2.46  -558.037066    2      1      
iter:  27  15:57:27  -4.25  -3.00  -558.036673    3      1      
iter:  28  15:59:45  -4.47  -3.04  -558.024322    3      1      
iter:  29  16:02:05  -4.88  -3.14  -558.031207    2      1      
iter:  30  16:04:23  -5.56  -3.07  -558.030080    2      1      
iter:  31  16:06:42  -3.65  -3.07  -558.548209    3      1      
iter:  32  16:09:03  -3.81  -2.29  -558.032793    3      1      
iter:  33  16:11:20  -4.17  -3.03  -558.037493    3      1      
iter:  34  16:13:39  -4.52  -3.01  -558.029717    3      1      
iter:  35  16:15:57  -5.00  -3.06  -558.031618    2      1      
iter:  36  16:18:27  -5.43  -3.04  -558.026847    2      1      
iter:  37  16:20:41  -4.03  -3.09  -558.135570    2      1      
iter:  38  16:23:00  -4.06  -2.60  -558.018749    2      1      
iter:  39  16:25:20  -4.53  -3.28  -558.027184    3      1      
iter:  40  16:27:40  -4.91  -3.13  -558.022114    3      1      
iter:  41  16:29:58  -5.07  -3.19  -558.017638    2      1      
iter:  42  16:32:17  -5.48  -3.29  -558.016249    2      1      
iter:  43  16:34:34  -4.56  -3.37  -558.030118    3      1      
iter:  44  16:36:52  -4.74  -3.04  -558.016939    3      1      
iter:  45  16:39:12  -5.32  -3.32  -558.013839    2      1      
iter:  46  16:41:29  -5.24  -3.47  -558.012947    3      1      
iter:  47  16:43:49  -5.40  -3.61  -558.013869    2      1      
iter:  48  16:46:06  -5.83  -3.45  -558.013992    2      1      
iter:  49  16:48:35  -5.63  -3.50  -558.011699    2      1      
iter:  50  16:50:45  -4.91  -3.54  -558.023476    3      1      
iter:  51  16:53:03  -4.87  -3.06  -558.018011    3      1      
iter:  52  16:55:18  -5.16  -3.26  -558.014024    3      1      
iter:  53  16:57:36  -5.62  -3.50  -558.015258    2      1      
iter:  54  16:59:52  -6.41  -3.37  -558.014160    2      1      
iter:  55  17:02:10  -6.48  -3.43  -558.014370    2      1      
iter:  56  17:04:26  -5.71  -3.40  -558.014213    3      1      
iter:  57  17:06:44  -4.50  -3.45  -558.063859    3      1      
iter:  58  17:09:00  -4.66  -2.78  -558.012473    2      1      
iter:  59  17:11:16  -4.97  -3.53  -558.010527    2      1      
iter:  60  17:13:33  -5.40  -3.73  -558.012286    2      1      
iter:  61  17:15:49  -6.10  -3.58  -558.010838    2      1      
iter:  62  17:18:15  -6.62  -3.78  -558.010640    2      1      
iter:  63  17:20:27  -5.93  -3.82  -558.009572    2      1      
iter:  64  17:22:40  -5.36  -3.68  -558.012882    3      1      
iter:  65  17:24:57  -5.54  -3.47  -558.010653    3      1      
iter:  66  17:27:11  -6.26  -3.80  -558.010367    2      1      
iter:  67  17:29:28  -6.49  -3.91  -558.010140    2      1      
iter:  68  17:31:43  -7.17  -4.02  -558.010133    2      1      
iter:  69  17:33:59  -6.74  -4.01  -558.009621    2      1      
iter:  70  17:36:15  -6.85  -4.18  -558.010177    2      1      
iter:  71  17:38:31  -6.02  -4.07  -558.009943    2      1      
iter:  72  17:40:46  -6.06  -3.70  -558.009899    2      1      
iter:  73  17:43:02  -6.75  -4.14  -558.010065    2      1      
iter:  74  17:45:18  -7.13  -4.06  -558.009817    2      1      
iter:  75  17:47:45  -7.09  -4.26  -558.009776    2      1      
iter:  76  17:49:57  -7.34  -4.23  -558.009986    2      1      
iter:  77  17:52:14  -6.28  -4.21  -558.009771    2      1      
iter:  78  17:54:31  -6.33  -3.70  -558.009940    2      1      
iter:  79  17:56:47  -6.57  -4.15  -558.009726    2      1      
iter:  80  17:59:03  -6.75  -4.20  -558.009827    2      1      
iter:  81  18:01:20  -7.33  -4.20  -558.009939    2      1      
iter:  82  18:03:35  -7.85  -4.16  -558.009929    2      1      

Converged after 82 iterations.

Dipole moment: (-45.184471, -26.739180, -0.345012) |e|*Ang

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

Kinetic:       +322.941378
Potential:     -447.464388
External:        +0.000000
XC:            -459.770623
Entropy (-ST):   -3.012639
Local:          +27.790024
--------------------------
Free energy:   -559.516248
Extrapolated:  -558.009929

Fermi level: -6.38126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.42785    0.13654
  0   328     -6.38267    0.11190
  0   329     -6.36683    0.10311
  0   330     -6.35655    0.09746

  1   327     -6.42747    0.27268
  1   328     -6.41500    0.25937
  1   329     -6.41200    0.25611
  1   330     -6.39630    0.23890



Forces in eV/Ang:
  0 O    -0.00000    0.00526    1.74462
  1 Mn    0.00000   -0.03951   -2.48756
  2 Mn    0.00000   -0.00022    2.76519
  3 O    -0.91911   -0.00125   -1.01590
  4 O     0.91911   -0.00125   -1.01590
  5 O     0.00000   -0.00515    0.34451
  6 O     0.00000   -0.03250   -0.70569
  7 Mn   -0.00000    0.16387    0.24991
  8 Mn   -0.00000    0.00784   -0.62268
  9 O     0.02981   -0.05115   -0.02278
 10 O    -0.02981   -0.05115   -0.02278
 11 O    -0.00000    0.18449    0.32902
 12 O    -0.00000    0.02025   -0.15624
 13 Mn   -0.00000    0.12077    0.10615
 14 Mn   -0.00000    0.03504    0.07291
 15 O    -0.01915    0.00189   -0.00406
 16 O     0.01915    0.00189   -0.00406
 17 O    -0.00000    0.31314   -1.01019
 18 O     0.00000   -0.07257   -0.09274
 19 Mn   -0.00000    0.06763    0.16345
 20 Mn    0.00000   -0.13325    2.22208
 21 O     0.01584    0.01121   -0.02709
 22 O    -0.01584    0.01121   -0.02709
 23 O     0.00000   -0.02423   -0.16633
 24 O     0.00000   -0.01367    1.69963
 25 Mn   -0.00000    0.03401   -2.52284
 26 Mn    0.00000   -0.00182    2.75907
 27 O    -0.92358   -0.00087   -1.01595
 28 O     0.92358   -0.00087   -1.01595
 29 O    -0.00000    0.01051    0.40635
 30 O    -0.00000    0.04690   -0.69454
 31 Mn    0.00000   -0.01103    0.29945
 32 Mn    0.00000   -0.08926   -0.30783
 33 O     0.02899    0.01585   -0.04602
 34 O    -0.02899    0.01585   -0.04602
 35 O     0.00000   -0.27496    0.31546
 36 O    -0.00000    0.04313    0.08888
 37 Mn    0.00000   -0.13721   -0.01461
 38 Mn    0.00000   -0.00775    0.07338
 39 O    -0.05008   -0.00743    0.01500
 40 O     0.05008   -0.00743    0.01500
 41 O     0.00000   -0.16159   -0.86510
 42 O    -0.00000    0.06910   -0.09946
 43 Mn    0.00000   -0.02816    0.20085
 44 Mn    0.00000   -0.13681    2.04488
 45 O     1.80406    0.01398   -2.45236
 46 O    -1.80406    0.01398   -2.45236
 47 O    -0.00000    0.10319   -0.09763
 48 O    -0.00000    0.01146    1.68408
 49 Mn    0.00000   -0.00177   -2.40980
 50 Mn   -0.00000    0.00179    2.73782
 51 O    -0.91883    0.00204   -1.01394
 52 O     0.91883    0.00204   -1.01394
 53 O    -0.00000    0.00783    0.46094
 54 O     0.00000   -0.01236   -0.63623
 55 Mn    0.00000   -0.15219    0.23716
 56 Mn   -0.00000    0.04698   -0.06879
 57 O    -0.02131    0.03458    0.03905
 58 O     0.02131    0.03458    0.03905
 59 O    -0.00000    0.07750    0.34958
 60 O     0.00000   -0.05636   -0.04772
 61 Mn   -0.00000    0.04658   -0.02753
 62 Mn    0.00000   -0.01178    0.01743
 63 O     0.00411   -0.00201    0.00911
 64 O    -0.00411   -0.00201    0.00911
 65 O     0.00000   -0.00496   -0.02398
 66 O    -0.00000    0.01334   -0.05207
 67 Mn    0.00000   -0.04061    0.15517
 68 Mn    0.00000   -0.09803    0.15940
 69 O     0.07165    0.16263   -0.16247
 70 O    -0.07165    0.16263   -0.16247
 71 O     0.00000   -0.02042   -0.23305
 72 N    -0.00000   10.22742    1.48705
 73 N     0.00000  -10.45551    1.36633

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    2.046862   22.611334    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.577466   22.622951    ( 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  18:16:17  -2.33   +inf  -570.612412    3      1      
iter:   2  18:18:32  +0.69  -1.62  -1301.987793    38     1      
iter:   3  18:20:52  -0.59  -0.85  -755.801553    37     1      
iter:   4  18:23:13  -1.27  -1.10  -601.779961    35     1      
iter:   5  18:25:33  -0.99  -1.45  -558.963801    3      1      
iter:   6  18:27:52  -0.87  -2.16  -560.341387    4      1      
iter:   7  18:30:15  -1.44  -2.02  -558.876457    4      1      
iter:   8  18:32:35  -1.50  -2.21  -558.592515    3      1      
iter:   9  18:34:54  -1.79  -2.28  -558.936032    4      1      
iter:  10  18:37:14  -2.07  -2.26  -585.753793    4      1      
iter:  11  18:39:31  -1.75  -1.47  -558.809107    3      1      
iter:  12  18:41:50  -2.24  -2.23  -558.737383    3      1      
iter:  13  18:44:10  -2.62  -2.36  -558.554711    3      1      
iter:  14  18:46:39  -2.65  -2.38  -558.313729    3      1      
iter:  15  18:49:00  -2.82  -2.58  -558.260376    3      1      
iter:  16  18:51:16  -3.11  -2.76  -558.239502    3      1      
iter:  17  18:53:33  -3.20  -2.76  -558.234090    2      1      
iter:  18  18:55:52  -3.56  -2.82  -558.280173    3      1      
iter:  19  18:58:09  -3.55  -2.67  -558.192078    3      1      
iter:  20  19:00:26  -3.54  -2.96  -558.254701    3      1      
iter:  21  19:02:46  -3.63  -2.74  -558.283123    3      1      
iter:  22  19:05:03  -3.71  -2.62  -558.211323    3      1      
iter:  23  19:07:23  -3.84  -2.93  -558.216991    2      1      
iter:  24  19:09:40  -3.83  -2.85  -558.207880    3      1      
iter:  25  19:11:58  -4.25  -2.82  -558.210810    3      1      
iter:  26  19:14:17  -4.04  -2.83  -558.195531    3      1      
iter:  27  19:16:34  -3.76  -3.00  -558.237655    3      1      
iter:  28  19:19:05  -3.84  -2.74  -558.208604    2      1      
iter:  29  19:21:18  -4.33  -2.93  -558.222337    2      1      
iter:  30  19:23:39  -4.05  -2.78  -558.211800    3      1      
iter:  31  19:25:59  -4.21  -2.82  -558.198849    3      1      
iter:  32  19:28:15  -4.27  -2.91  -558.200939    3      1      
iter:  33  19:30:34  -4.05  -2.94  -558.181516    2      1      
iter:  34  19:32:54  -4.37  -3.10  -558.196306    2      1      
iter:  35  19:35:12  -3.68  -2.89  -558.455568    3      1      
iter:  36  19:37:31  -3.77  -2.44  -558.204826    3      1      
iter:  37  19:39:47  -4.36  -2.85  -558.184371    3      1      
iter:  38  19:42:06  -4.90  -3.02  -558.176102    2      1      
iter:  39  19:44:27  -4.62  -3.15  -558.172731    2      1      
iter:  40  19:46:44  -5.08  -3.14  -558.177878    2      1      
iter:  41  19:49:10  -4.33  -3.08  -558.205353    3      1      
iter:  42  19:51:35  -4.43  -2.81  -558.169814    2      1      
iter:  43  19:53:47  -4.23  -3.24  -558.191653    3      1      
iter:  44  19:56:07  -4.59  -2.98  -558.165840    3      1      
iter:  45  19:58:26  -5.12  -3.31  -558.162394    2      1      
iter:  46  20:00:43  -5.23  -3.45  -558.161030    3      1      
iter:  47  20:03:03  -4.81  -3.63  -558.169018    2      1      
iter:  48  20:05:21  -5.09  -3.17  -558.162666    2      1      
iter:  49  20:07:40  -5.61  -3.50  -558.160372    2      1      
iter:  50  20:09:55  -5.56  -3.61  -558.161140    3      1      
iter:  51  20:12:13  -5.55  -3.73  -558.160915    2      1      
iter:  52  20:14:33  -5.88  -3.59  -558.160061    2      1      
iter:  53  20:16:50  -5.49  -3.81  -558.160566    2      1      
iter:  54  20:19:10  -5.64  -3.63  -558.158706    2      1      
iter:  55  20:21:30  -5.88  -3.85  -558.161835    2      1      
iter:  56  20:24:02  -5.82  -3.54  -558.162490    2      1      
iter:  57  20:26:13  -5.94  -3.55  -558.160390    2      1      
iter:  58  20:28:31  -5.96  -3.80  -558.160370    2      1      
iter:  59  20:30:48  -6.00  -3.77  -558.159896    2      1      
iter:  60  20:33:08  -5.80  -3.84  -558.159326    2      1      
iter:  61  20:35:25  -5.13  -3.77  -558.175079    3      1      
iter:  62  20:37:45  -5.18  -3.03  -558.161456    3      1      
iter:  63  20:40:02  -5.58  -3.60  -558.160724    2      1      
iter:  64  20:42:20  -6.10  -3.70  -558.160303    2      1      
iter:  65  20:44:40  -6.45  -3.77  -558.160262    2      1      
iter:  66  20:46:57  -6.78  -3.79  -558.160307    2      1      
iter:  67  20:49:19  -5.05  -3.74  -558.180798    3      1      
iter:  68  20:51:38  -5.14  -3.00  -558.158955    3      1      
iter:  69  20:53:59  -5.81  -3.82  -558.160247    2      1      
iter:  70  20:56:30  -6.25  -3.81  -558.160182    2      1      
iter:  71  20:58:50  -6.73  -3.78  -558.160004    2      1      
iter:  72  21:01:08  -7.01  -3.85  -558.159936    2      1      
iter:  73  21:03:28  -6.62  -3.87  -558.159024    2      1      
iter:  74  21:05:47  -6.30  -4.31  -558.160027    2      1      
iter:  75  21:08:09  -6.36  -4.04  -558.159029    2      1      
iter:  76  21:10:30  -6.85  -4.15  -558.159484    2      1      
iter:  77  21:12:47  -7.31  -4.20  -558.159329    2      1      
iter:  78  21:15:03  -7.24  -4.36  -558.159125    2      1      
iter:  79  21:17:21  -6.83  -4.42  -558.159130    2      1      
iter:  80  21:19:37  -7.22  -4.39  -558.159160    2      1      
iter:  81  21:21:56  -7.96  -4.59  -558.159221    2      1      

Converged after 81 iterations.

Dipole moment: (-45.184101, -26.743198, -0.330914) |e|*Ang

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

Kinetic:       +324.723837
Potential:     -448.822159
External:        +0.000000
XC:            -460.353027
Entropy (-ST):   -3.010789
Local:          +27.797522
--------------------------
Free energy:   -559.664615
Extrapolated:  -558.159221

Fermi level: -6.36588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.41338    0.13701
  0   328     -6.36727    0.11188
  0   329     -6.35148    0.10312
  0   330     -6.34062    0.09715

  1   327     -6.41280    0.27342
  1   328     -6.40019    0.25998
  1   329     -6.39646    0.25594
  1   330     -6.38159    0.23964



Forces in eV/Ang:
  0 O    -0.00000    0.00492    1.74334
  1 Mn    0.00000   -0.03998   -2.48361
  2 Mn    0.00000   -0.00009    2.76584
  3 O    -0.91999   -0.00175   -1.01562
  4 O     0.91999   -0.00175   -1.01562
  5 O     0.00000   -0.00526    0.34510
  6 O     0.00000   -0.03289   -0.70319
  7 Mn   -0.00000    0.16294    0.24955
  8 Mn   -0.00000    0.00722   -0.62142
  9 O     0.02921   -0.05182   -0.02181
 10 O    -0.02921   -0.05182   -0.02181
 11 O    -0.00000    0.18372    0.32972
 12 O    -0.00000    0.02142   -0.15697
 13 Mn   -0.00000    0.12907    0.11211
 14 Mn   -0.00000    0.03492    0.07552
 15 O    -0.01979   -0.00031   -0.00366
 16 O     0.01979   -0.00031   -0.00366
 17 O    -0.00000    0.32653   -1.03727
 18 O     0.00000   -0.07555   -0.09741
 19 Mn   -0.00000    0.06395    0.16516
 20 Mn    0.00000   -0.21527    2.18862
 21 O     0.01727    0.00242   -0.02987
 22 O    -0.01727    0.00242   -0.02987
 23 O     0.00000   -0.02512   -0.15529
 24 O     0.00000   -0.01278    1.69781
 25 Mn   -0.00000    0.03466   -2.51893
 26 Mn    0.00000   -0.00105    2.75959
 27 O    -0.92463   -0.00047   -1.01586
 28 O     0.92463   -0.00047   -1.01586
 29 O    -0.00000    0.01098    0.40741
 30 O    -0.00000    0.04724   -0.69265
 31 Mn    0.00000   -0.01048    0.29889
 32 Mn    0.00000   -0.08820   -0.30724
 33 O     0.02842    0.01617   -0.04506
 34 O    -0.02842    0.01617   -0.04506
 35 O     0.00000   -0.27407    0.31600
 36 O    -0.00000    0.04225    0.09137
 37 Mn    0.00000   -0.14123   -0.00857
 38 Mn    0.00000   -0.00831    0.07638
 39 O    -0.05203   -0.00700    0.01505
 40 O     0.05203   -0.00700    0.01505
 41 O     0.00000   -0.17468   -0.87060
 42 O    -0.00000    0.07252   -0.10501
 43 Mn    0.00000   -0.02747    0.18585
 44 Mn    0.00000   -0.08090    1.99675
 45 O     1.97900    0.02858   -2.60645
 46 O    -1.97900    0.02858   -2.60645
 47 O    -0.00000    0.10558   -0.08655
 48 O    -0.00000    0.01093    1.68281
 49 Mn    0.00000   -0.00219   -2.40700
 50 Mn   -0.00000    0.00101    2.73817
 51 O    -0.91969    0.00213   -1.01355
 52 O     0.91969    0.00213   -1.01355
 53 O    -0.00000    0.00790    0.46153
 54 O     0.00000   -0.01253   -0.63449
 55 Mn    0.00000   -0.15172    0.23700
 56 Mn   -0.00000    0.04636   -0.06887
 57 O    -0.02188    0.03485    0.03995
 58 O     0.02188    0.03485    0.03995
 59 O    -0.00000    0.07720    0.35020
 60 O     0.00000   -0.05736   -0.04490
 61 Mn   -0.00000    0.04731   -0.02492
 62 Mn    0.00000   -0.01062    0.01853
 63 O     0.00448   -0.00059    0.00958
 64 O    -0.00448   -0.00059    0.00958
 65 O     0.00000   -0.00626   -0.02059
 66 O    -0.00000    0.01175   -0.05604
 67 Mn    0.00000   -0.03561    0.15435
 68 Mn    0.00000   -0.09081    0.15192
 69 O     0.07198    0.16548   -0.16022
 70 O    -0.07198    0.16548   -0.16022
 71 O     0.00000   -0.02002   -0.22267
 72 N    -0.00000   10.32494    1.80144
 73 N     0.00000  -10.53885    1.71621

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    2.052679   22.580845    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.559264   22.590547    ( 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  21:27:08  -2.46   +inf  -562.589548    4      1      
iter:   2  21:29:38  -0.12  -1.84  -909.254879    35     1      
iter:   3  21:31:51  -1.50  -0.99  -633.063387    33     1      
iter:   4  21:34:12  -1.52  -1.38  -562.672469    3      1      
iter:   5  21:36:32  -1.61  -1.95  -560.262871    3      1      
iter:   6  21:38:51  -2.13  -2.02  -559.367914    4      1      
iter:   7  21:41:11  -2.29  -2.16  -558.997573    3      1      
iter:   8  21:43:31  -2.57  -2.18  -558.658897    3      1      
iter:   9  21:45:51  -2.84  -2.37  -558.420258    3      1      
iter:  10  21:48:11  -3.15  -2.68  -558.360426    2      1      
iter:  11  21:50:30  -3.39  -2.87  -558.335429    2      1      
iter:  12  21:52:48  -3.61  -2.86  -558.416351    3      1      
iter:  13  21:55:09  -3.81  -2.67  -558.332417    3      1      
iter:  14  21:57:28  -3.87  -2.92  -558.498296    2      1      
iter:  15  21:59:48  -4.08  -2.52  -558.336416    3      1      
iter:  16  22:02:17  -4.35  -2.93  -558.328766    2      1      
iter:  17  22:04:39  -4.68  -2.95  -558.341073    2      1      
iter:  18  22:06:54  -3.58  -2.85  -558.761464    4      1      
iter:  19  22:09:12  -3.61  -2.37  -558.356214    3      1      
iter:  20  22:11:31  -3.91  -2.79  -558.327794    3      1      
iter:  21  22:13:52  -4.44  -2.92  -558.344429    3      1      
iter:  22  22:16:12  -4.87  -2.83  -558.333935    2      1      
iter:  23  22:18:32  -5.20  -2.91  -558.331626    2      1      
iter:  24  22:20:50  -4.21  -2.92  -558.336226    3      1      
iter:  25  22:23:10  -4.04  -2.89  -558.315050    3      1      
iter:  26  22:25:30  -4.56  -3.08  -558.313400    3      1      
iter:  27  22:27:50  -4.89  -3.09  -558.316542    2      1      
iter:  28  22:30:10  -4.74  -3.04  -558.305400    3      1      
iter:  29  22:32:29  -4.83  -3.13  -558.305846    3      1      
iter:  30  22:34:48  -4.83  -3.25  -558.300906    3      1      
iter:  31  22:37:18  -5.23  -3.30  -558.295209    2      1      
iter:  32  22:39:31  -5.03  -3.76  -558.295384    3      1      
iter:  33  22:41:47  -5.72  -3.62  -558.294440    2      1      
iter:  34  22:44:07  -6.02  -4.07  -558.293921    2      1      
iter:  35  22:46:25  -6.05  -4.02  -558.295692    2      1      
iter:  36  22:48:46  -6.30  -3.86  -558.294408    2      1      
iter:  37  22:51:06  -6.31  -4.10  -558.294587    2      1      
iter:  38  22:53:26  -6.39  -3.93  -558.294979    2      1      
iter:  39  22:55:46  -6.39  -3.89  -558.294391    2      1      
iter:  40  22:58:04  -6.59  -4.16  -558.294812    2      1      
iter:  41  23:00:23  -6.66  -4.11  -558.294359    2      1      
iter:  42  23:02:44  -6.54  -4.18  -558.294866    2      1      
iter:  43  23:05:03  -6.52  -4.09  -558.294859    2      1      
iter:  44  23:07:28  -6.25  -4.10  -558.294865    2      1      
iter:  45  23:09:54  -6.30  -3.64  -558.294852    2      1      
iter:  46  23:12:05  -6.82  -4.19  -558.294563    2      1      
iter:  47  23:14:28  -7.21  -4.31  -558.294815    2      1      
iter:  48  23:16:48  -7.04  -4.32  -558.294581    2      1      
iter:  49  23:19:09  -7.22  -4.23  -558.294671    2      1      
iter:  50  23:21:30  -6.79  -4.38  -558.294609    2      1      
iter:  51  23:23:50  -6.38  -4.33  -558.294453    2      1      
iter:  52  23:26:09  -6.64  -4.13  -558.295362    2      1      
iter:  53  23:28:28  -7.04  -3.90  -558.294768    2      1      
iter:  54  23:30:48  -6.83  -4.26  -558.294975    2      1      
iter:  55  23:33:09  -7.11  -4.14  -558.294788    2      1      
iter:  56  23:35:28  -7.75  -4.38  -558.294785    2      1      

Converged after 56 iterations.

Dipole moment: (-45.183766, -26.747229, -0.314422) |e|*Ang

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

Kinetic:       +326.747644
Potential:     -450.362367
External:        +0.000000
XC:            -460.966427
Entropy (-ST):   -3.008289
Local:          +27.790509
--------------------------
Free energy:   -559.798930
Extrapolated:  -558.294785

Fermi level: -6.34972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.39723    0.13702
  0   328     -6.35194    0.11234
  0   329     -6.33543    0.10319
  0   330     -6.32508    0.09749

  1   327     -6.39841    0.27528
  1   328     -6.38406    0.26000
  1   329     -6.38096    0.25665
  1   330     -6.36586    0.24012



Forces in eV/Ang:
  0 O    -0.00000    0.00392    1.74255
  1 Mn    0.00000   -0.04048   -2.48516
  2 Mn    0.00000   -0.00111    2.76659
  3 O    -0.92030   -0.00214   -1.01585
  4 O     0.92030   -0.00214   -1.01585
  5 O     0.00000   -0.00590    0.34484
  6 O     0.00000   -0.03299   -0.70458
  7 Mn   -0.00000    0.16262    0.24954
  8 Mn   -0.00000    0.00603   -0.62243
  9 O     0.02949   -0.05222   -0.02209
 10 O    -0.02949   -0.05222   -0.02209
 11 O    -0.00000    0.18334    0.32941
 12 O    -0.00000    0.02232   -0.15795
 13 Mn   -0.00000    0.13575    0.11727
 14 Mn   -0.00000    0.03537    0.07528
 15 O    -0.02153   -0.00127   -0.00462
 16 O     0.02153   -0.00127   -0.00462
 17 O    -0.00000    0.34136   -1.06605
 18 O     0.00000   -0.07803   -0.09711
 19 Mn   -0.00000    0.05801    0.15604
 20 Mn    0.00000   -0.31026    2.14000
 21 O     0.01849   -0.00620   -0.03973
 22 O    -0.01849   -0.00620   -0.03973
 23 O     0.00000   -0.02508   -0.14756
 24 O     0.00000   -0.01189    1.69727
 25 Mn   -0.00000    0.03455   -2.51863
 26 Mn    0.00000   -0.00048    2.76015
 27 O    -0.92493   -0.00059   -1.01607
 28 O     0.92493   -0.00059   -1.01607
 29 O    -0.00000    0.01179    0.40691
 30 O    -0.00000    0.04729   -0.69379
 31 Mn    0.00000   -0.01069    0.29871
 32 Mn    0.00000   -0.08751   -0.30894
 33 O     0.02864    0.01600   -0.04549
 34 O    -0.02864    0.01600   -0.04549
 35 O     0.00000   -0.27386    0.31551
 36 O    -0.00000    0.04062    0.09292
 37 Mn    0.00000   -0.14479   -0.00285
 38 Mn    0.00000   -0.00825    0.07598
 39 O    -0.05505   -0.00679    0.01405
 40 O     0.05505   -0.00679    0.01405
 41 O     0.00000   -0.19048   -0.87708
 42 O    -0.00000    0.07534   -0.10544
 43 Mn    0.00000   -0.02656    0.15890
 44 Mn    0.00000   -0.01539    1.93930
 45 O     2.17215    0.04499   -2.79693
 46 O    -2.17215    0.04499   -2.79693
 47 O    -0.00000    0.10701   -0.07879
 48 O    -0.00000    0.01112    1.68190
 49 Mn    0.00000   -0.00181   -2.40795
 50 Mn   -0.00000    0.00149    2.73896
 51 O    -0.91996    0.00263   -1.01376
 52 O     0.91996    0.00263   -1.01376
 53 O    -0.00000    0.00807    0.46102
 54 O     0.00000   -0.01247   -0.63634
 55 Mn    0.00000   -0.15101    0.23693
 56 Mn   -0.00000    0.04683   -0.07160
 57 O    -0.02158    0.03533    0.03973
 58 O     0.02158    0.03533    0.03973
 59 O    -0.00000    0.07721    0.34995
 60 O     0.00000   -0.05783   -0.04189
 61 Mn   -0.00000    0.04855   -0.01905
 62 Mn    0.00000   -0.01131    0.01739
 63 O     0.00360    0.00047    0.00851
 64 O    -0.00360    0.00047    0.00851
 65 O     0.00000   -0.00755   -0.01921
 66 O    -0.00000    0.01024   -0.05593
 67 Mn    0.00000   -0.02915    0.14119
 68 Mn    0.00000   -0.08423    0.14934
 69 O     0.07203    0.16815   -0.16495
 70 O    -0.07203    0.16815   -0.16495
 71 O     0.00000   -0.01918   -0.21967
 72 N    -0.00000   10.36227    2.03308
 73 N     0.00000  -10.59211    2.02191

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    2.058324   22.549445    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.540593   22.557430    ( 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  01:01:02  -2.35   +inf  -567.200813    4      1      
iter:   2  01:03:33  +0.36  -1.69  -1147.606854    35     1      
iter:   3  01:05:47  -1.01  -0.90  -710.759934    37     1      
iter:   4  01:08:04  -1.33  -1.16  -585.954951    35     1      
iter:   5  01:10:23  -1.15  -1.53  -559.021353    3      1      
iter:   6  01:12:43  -1.43  -2.19  -559.021380    3      1      
iter:   7  01:15:00  -1.78  -2.24  -558.744928    2      1      
iter:   8  01:17:18  -2.08  -2.30  -558.485637    3      1      
iter:   9  01:19:38  -1.92  -2.71  -559.223017    3      1      
iter:  10  01:21:55  -2.42  -2.21  -558.838090    3      1      
iter:  11  01:24:14  -2.30  -2.45  -559.742667    3      1      
iter:  12  01:26:32  -2.67  -2.12  -558.645933    3      1      
iter:  13  01:28:49  -2.90  -2.52  -558.549816    2      1      
iter:  14  01:31:09  -3.32  -2.63  -558.429779    3      1      
iter:  15  01:33:30  -3.50  -3.12  -558.502978    2      1      
iter:  16  01:36:02  -3.72  -2.73  -558.444281    3      1      
iter:  17  01:38:12  -3.73  -2.96  -558.489327    3      1      
iter:  18  01:40:29  -3.85  -2.73  -558.441343    3      1      
iter:  19  01:42:49  -4.13  -3.01  -558.494681    3      1      
iter:  20  01:45:06  -4.36  -2.74  -558.468247    2      1      
iter:  21  01:47:23  -4.60  -2.81  -558.444395    2      1      
iter:  22  01:49:42  -4.81  -2.97  -558.455247    3      1      
iter:  23  01:51:59  -4.48  -2.89  -558.443725    2      1      
iter:  24  01:54:17  -4.11  -2.93  -558.432198    3      1      
iter:  25  01:56:34  -3.98  -3.06  -558.450293    3      1      
iter:  26  01:58:51  -4.06  -2.90  -558.436356    3      1      
iter:  27  02:01:10  -4.44  -3.01  -558.431902    3      1      
iter:  28  02:03:31  -5.03  -3.02  -558.424902    2      1      
iter:  29  02:06:02  -5.15  -3.11  -558.428554    3      1      
iter:  30  02:08:11  -4.57  -3.06  -558.416441    2      1      
iter:  31  02:10:29  -4.65  -3.30  -558.423475    3      1      
iter:  32  02:12:48  -4.29  -3.15  -558.435744    3      1      
iter:  33  02:15:06  -4.51  -3.00  -558.422545    3      1      
iter:  34  02:17:23  -5.22  -3.14  -558.419580    2      1      
iter:  35  02:19:43  -5.69  -3.21  -558.419908    2      1      
iter:  36  02:22:01  -4.68  -3.20  -558.419665    2      1      
iter:  37  02:24:20  -4.73  -3.16  -558.428310    3      1      
iter:  38  02:26:38  -4.63  -3.08  -558.416339    2      1      
iter:  39  02:28:54  -4.65  -3.37  -558.417922    3      1      
iter:  40  02:31:14  -4.86  -3.29  -558.425877    3      1      
iter:  41  02:33:33  -5.06  -3.11  -558.414626    3      1      
iter:  42  02:35:52  -4.62  -3.44  -558.422764    3      1      
iter:  43  02:38:23  -4.86  -3.09  -558.413668    3      1      
iter:  44  02:40:36  -4.98  -3.38  -558.420608    2      1      
iter:  45  02:42:55  -5.57  -3.20  -558.416832    2      1      
iter:  46  02:45:11  -5.73  -3.29  -558.411627    2      1      
iter:  47  02:47:28  -5.08  -3.56  -558.415692    2      1      
iter:  48  02:49:47  -5.14  -3.36  -558.416395    3      1      
iter:  49  02:52:04  -4.97  -3.39  -558.419550    3      1      
iter:  50  02:54:23  -4.92  -3.22  -558.414421    3      1      
iter:  51  02:56:40  -4.27  -3.43  -558.546729    2      1      
iter:  52  02:58:57  -4.29  -2.57  -558.418199    3      1      
iter:  53  03:01:16  -4.97  -3.25  -558.417365    2      1      
iter:  54  03:03:33  -5.11  -3.28  -558.417714    2      1      
iter:  55  03:05:51  -5.42  -3.28  -558.415961    2      1      
iter:  56  03:08:09  -5.55  -3.36  -558.416854    2      1      
iter:  57  03:10:32  -3.75  -3.29  -559.015965    3      1      
iter:  58  03:12:58  -3.91  -2.27  -558.415382    3      1      
iter:  59  03:15:10  -4.68  -3.36  -558.414661    2      1      
iter:  60  03:17:28  -4.92  -3.41  -558.415491    2      1      
iter:  61  03:19:48  -5.34  -3.33  -558.414319    2      1      
iter:  62  03:22:05  -5.74  -3.44  -558.414513    2      1      
iter:  63  03:24:24  -4.16  -3.41  -558.626603    3      1      
iter:  64  03:26:41  -4.22  -2.48  -558.414001    3      1      
iter:  65  03:28:57  -4.72  -3.44  -558.416136    3      1      
iter:  66  03:31:16  -5.39  -3.33  -558.414001    2      1      
iter:  67  03:33:33  -5.63  -3.45  -558.414431    2      1      
iter:  68  03:35:53  -5.98  -3.40  -558.413556    2      1      
iter:  69  03:38:09  -5.35  -3.47  -558.409672    2      1      
iter:  70  03:40:33  -5.44  -3.50  -558.411005    2      1      
iter:  71  03:42:59  -5.17  -3.72  -558.414279    3      1      
iter:  72  03:45:10  -5.19  -3.33  -558.414083    2      1      
iter:  73  03:47:30  -5.75  -3.47  -558.411422    3      1      
iter:  74  03:49:51  -6.45  -3.67  -558.410858    2      1      
iter:  75  03:52:11  -6.38  -3.77  -558.409936    2      1      
iter:  76  03:54:32  -6.26  -3.87  -558.409807    2      1      
iter:  77  03:56:50  -5.63  -3.97  -558.411671    2      1      
iter:  78  03:59:11  -5.73  -3.49  -558.410467    2      1      
iter:  79  04:01:29  -5.96  -3.84  -558.410427    2      1      
iter:  80  04:03:49  -6.39  -3.92  -558.409919    2      1      
iter:  81  04:06:10  -6.31  -3.94  -558.411154    2      1      
iter:  82  04:08:29  -6.43  -3.67  -558.410378    2      1      
iter:  83  04:11:00  -5.82  -3.91  -558.410778    2      1      
iter:  84  04:13:21  -5.81  -3.70  -558.409114    2      1      
iter:  85  04:15:39  -6.00  -3.97  -558.410962    2      1      
iter:  86  04:17:59  -6.25  -3.76  -558.410331    2      1      
iter:  87  04:20:19  -6.44  -3.81  -558.409720    2      1      
iter:  88  04:22:42  -6.86  -4.07  -558.410241    2      1      
iter:  89  04:25:02  -6.05  -3.92  -558.410154    2      1      
iter:  90  04:27:25  -6.11  -3.85  -558.409844    2      1      
iter:  91  04:29:46  -6.46  -3.98  -558.409686    2      1      
iter:  92  04:32:07  -6.25  -4.10  -558.410502    2      1      
iter:  93  04:34:28  -6.18  -3.91  -558.409802    2      1      
iter:  94  04:36:49  -6.51  -3.98  -558.409246    2      1      
iter:  95  04:39:10  -6.15  -4.25  -558.410103    2      1      
iter:  96  04:41:39  -6.62  -4.08  -558.409821    2      1      
iter:  97  04:43:57  -7.46  -4.21  -558.409799    2      1      

Converged after 97 iterations.

Dipole moment: (-45.183271, -26.751224, -0.297004) |e|*Ang

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

Kinetic:       +329.054421
Potential:     -452.121971
External:        +0.000000
XC:            -461.631486
Entropy (-ST):   -3.005379
Local:          +27.791926
--------------------------
Free energy:   -559.912489
Extrapolated:  -558.409799

Fermi level: -6.33260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.38049    0.13722
  0   328     -6.33508    0.11249
  0   329     -6.31849    0.10329
  0   330     -6.30831    0.09768

  1   327     -6.38321    0.27728
  1   328     -6.36694    0.26000
  1   329     -6.36415    0.25699
  1   330     -6.34907    0.24047



Forces in eV/Ang:
  0 O    -0.00000    0.00534    1.74169
  1 Mn    0.00000   -0.03887   -2.48413
  2 Mn   -0.00000    0.00034    2.76594
  3 O    -0.91857   -0.00091   -1.01648
  4 O     0.91857   -0.00091   -1.01648
  5 O     0.00000   -0.00492    0.34394
  6 O     0.00000   -0.03254   -0.70593
  7 Mn   -0.00000    0.16359    0.24895
  8 Mn   -0.00000    0.00708   -0.62286
  9 O     0.02924   -0.05185   -0.02196
 10 O    -0.02924   -0.05185   -0.02196
 11 O    -0.00000    0.18358    0.33073
 12 O    -0.00000    0.02319   -0.15727
 13 Mn   -0.00000    0.14672    0.12232
 14 Mn   -0.00000    0.03756    0.07726
 15 O    -0.02246   -0.00264   -0.00529
 16 O     0.02246   -0.00264   -0.00529
 17 O    -0.00000    0.35690   -1.09764
 18 O     0.00000   -0.08071   -0.09715
 19 Mn   -0.00000    0.05136    0.14347
 20 Mn    0.00000   -0.42081    2.07642
 21 O     0.02153   -0.01696   -0.05297
 22 O    -0.02153   -0.01696   -0.05297
 23 O     0.00000   -0.02640   -0.14261
 24 O     0.00000   -0.01359    1.69634
 25 Mn   -0.00000    0.03451   -2.52054
 26 Mn    0.00000   -0.00198    2.75954
 27 O    -0.92314   -0.00059   -1.01666
 28 O     0.92314   -0.00059   -1.01666
 29 O    -0.00000    0.01080    0.40638
 30 O    -0.00000    0.04696   -0.69523
 31 Mn    0.00000   -0.01044    0.29844
 32 Mn    0.00000   -0.08816   -0.30975
 33 O     0.02862    0.01618   -0.04562
 34 O    -0.02862    0.01618   -0.04562
 35 O     0.00000   -0.27400    0.31678
 36 O    -0.00000    0.04001    0.09643
 37 Mn    0.00000   -0.14848    0.00301
 38 Mn    0.00000   -0.01115    0.07807
 39 O    -0.05812   -0.00599    0.01335
 40 O     0.05812   -0.00599    0.01335
 41 O     0.00000   -0.20542   -0.88211
 42 O    -0.00000    0.07867   -0.10636
 43 Mn    0.00000   -0.02527    0.12902
 44 Mn   -0.00000    0.06083    1.87180
 45 O     2.39276    0.06557   -3.01347
 46 O    -2.39276    0.06557   -3.01347
 47 O    -0.00000    0.11071   -0.07404
 48 O    -0.00000    0.01142    1.68150
 49 Mn    0.00000   -0.00360   -2.40652
 50 Mn   -0.00000    0.00141    2.73765
 51 O    -0.91831    0.00139   -1.01444
 52 O     0.91831    0.00139   -1.01444
 53 O    -0.00000    0.00837    0.46030
 54 O     0.00000   -0.01249   -0.63671
 55 Mn    0.00000   -0.15201    0.23657
 56 Mn   -0.00000    0.04624   -0.07320
 57 O    -0.02178    0.03471    0.03981
 58 O     0.02178    0.03471    0.03981
 59 O    -0.00000    0.07701    0.35169
 60 O     0.00000   -0.05940   -0.03416
 61 Mn   -0.00000    0.04569   -0.01712
 62 Mn    0.00000   -0.01053    0.01716
 63 O     0.00348    0.00104    0.00825
 64 O    -0.00348    0.00104    0.00825
 65 O     0.00000   -0.00901   -0.01838
 66 O    -0.00000    0.00825   -0.05434
 67 Mn    0.00000   -0.02197    0.12398
 68 Mn    0.00000   -0.07695    0.14760
 69 O     0.07339    0.17155   -0.17200
 70 O    -0.07339    0.17155   -0.17200
 71 O     0.00000   -0.01874   -0.22123
 72 N    -0.00000   10.35189    2.37915
 73 N     0.00000  -10.64418    2.22750

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    2.063951   22.516720    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.521308   22.523350    ( 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  05:01:07  -2.28   +inf  -570.351288    4      1      
iter:   2  05:03:25  +0.56  -1.64  -1257.068978    37     1      
iter:   3  05:05:45  -0.59  -0.86  -737.746660    37     1      
iter:   4  05:08:03  -1.20  -1.13  -585.396035    37     1      
iter:   5  05:10:28  -0.86  -1.53  -562.934445    4      1      
iter:   6  05:12:55  -1.56  -1.81  -561.029791    4      1      
iter:   7  05:15:08  -1.28  -2.00  -559.660436    3      1      
iter:   8  05:17:29  -1.79  -2.11  -559.259711    4      1      
iter:   9  05:19:50  -1.66  -2.18  -561.164519    3      1      
iter:  10  05:22:10  -2.25  -1.99  -558.650534    4      1      
iter:  11  05:24:30  -2.25  -2.60  -558.688062    3      1      
iter:  12  05:26:48  -2.73  -2.56  -558.766528    2      1      
iter:  13  05:29:07  -2.70  -2.49  -558.580197    3      1      
iter:  14  05:31:29  -3.08  -2.73  -558.634309    2      1      
iter:  15  05:33:46  -3.18  -2.66  -558.608815    2      1      
iter:  16  05:36:07  -3.35  -2.69  -558.580807    3      1      
iter:  17  05:38:25  -3.44  -2.77  -558.548771    3      1      
iter:  18  05:40:45  -3.53  -2.92  -558.527456    2      1      
iter:  19  05:43:05  -3.79  -3.05  -558.546892    2      1      
iter:  20  05:45:25  -3.80  -2.90  -558.529774    2      1      
iter:  21  05:47:51  -3.86  -3.06  -558.524778    2      1      
iter:  22  05:50:16  -4.01  -3.17  -558.554823    3      1      
iter:  23  05:52:27  -4.09  -2.88  -558.540608    3      1      
iter:  24  05:54:48  -4.15  -2.96  -558.521238    2      1      
iter:  25  05:57:06  -4.31  -3.20  -558.530466    2      1      
iter:  26  05:59:24  -4.32  -3.05  -558.554033    2      1      
iter:  27  06:01:44  -4.51  -2.87  -558.547987    2      1      
iter:  28  06:04:00  -4.40  -2.92  -558.533987    3      1      
iter:  29  06:06:19  -3.88  -3.04  -558.658776    3      1      
iter:  30  06:08:36  -3.81  -2.59  -558.548012    3      1      
iter:  31  06:10:54  -4.42  -2.88  -558.534792    3      1      
iter:  32  06:13:14  -5.04  -2.97  -558.525124    2      1      
iter:  33  06:15:31  -5.44  -3.11  -558.524123    2      1      
iter:  34  06:17:58  -5.55  -3.10  -558.519195    2      1      
iter:  35  06:20:23  -4.69  -3.20  -558.518620    3      1      
iter:  36  06:22:35  -4.61  -3.21  -558.531673    3      1      
iter:  37  06:24:55  -4.13  -3.04  -558.554505    3      1      
iter:  38  06:27:16  -4.49  -2.87  -558.523069    2      1      
iter:  39  06:29:38  -5.03  -3.12  -558.514726    2      1      
iter:  40  06:31:57  -5.61  -3.33  -558.516015    2      1      
iter:  41  06:34:15  -4.99  -3.27  -558.516474    3      1      
iter:  42  06:36:34  -5.27  -3.33  -558.517897    2      1      
iter:  43  06:38:51  -4.51  -3.27  -558.536281    3      1      
iter:  44  06:41:11  -4.36  -2.98  -558.525950    3      1      
iter:  45  06:43:29  -4.73  -3.03  -558.517094    3      1      
iter:  46  06:45:48  -5.51  -3.23  -558.515647    2      1      
iter:  47  06:48:12  -5.74  -3.30  -558.514260    2      1      
iter:  48  06:50:43  -5.49  -3.37  -558.514780    2      1      
iter:  49  06:52:56  -4.93  -3.30  -558.514566    3      1      
iter:  50  06:55:14  -4.88  -3.28  -558.510409    3      1      
iter:  51  06:57:31  -5.03  -3.48  -558.512270    2      1      
iter:  52  06:59:47  -5.20  -3.57  -558.510560    3      1      
iter:  53  07:02:04  -5.62  -3.54  -558.513309    2      1      
iter:  54  07:04:20  -6.56  -3.39  -558.510498    2      1      
iter:  55  07:06:35  -6.02  -3.61  -558.509845    2      1      
iter:  56  07:08:51  -5.89  -3.62  -558.511347    2      1      
iter:  57  07:11:06  -6.21  -3.52  -558.510566    2      1      
iter:  58  07:13:23  -5.67  -3.60  -558.509870    2      1      
iter:  59  07:15:37  -4.85  -3.73  -558.528035    2      1      
iter:  60  07:18:03  -4.99  -2.99  -558.510397    2      1      
iter:  61  07:20:24  -5.77  -3.61  -558.510243    2      1      
iter:  62  07:22:37  -6.15  -3.64  -558.509839    2      1      
iter:  63  07:24:55  -6.14  -3.74  -558.510211    2      1      
iter:  64  07:27:10  -6.38  -3.64  -558.508605    2      1      
iter:  65  07:29:26  -6.29  -3.98  -558.508220    2      1      
iter:  66  07:31:42  -5.81  -4.19  -558.509028    2      1      
iter:  67  07:33:57  -6.08  -3.72  -558.508906    2      1      
iter:  68  07:36:14  -6.78  -4.00  -558.508264    2      1      
iter:  69  07:38:28  -6.66  -4.36  -558.508170    2      1      
iter:  70  07:40:46  -7.15  -4.32  -558.508334    2      1      
iter:  71  07:42:59  -7.36  -4.42  -558.508265    2      1      
iter:  72  07:45:17  -7.61  -4.60  -558.508247    2      1      

Converged after 72 iterations.

Dipole moment: (-45.182967, -26.756331, -0.280196) |e|*Ang

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

Kinetic:       +331.394452
Potential:     -453.865888
External:        +0.000000
XC:            -462.339126
Entropy (-ST):   -3.002639
Local:          +27.803635
--------------------------
Free energy:   -560.009567
Extrapolated:  -558.508247

Fermi level: -6.31462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.36343    0.13770
  0   328     -6.31733    0.11262
  0   329     -6.30062    0.10335
  0   330     -6.28975    0.09736

  1   327     -6.36617    0.27826
  1   328     -6.34968    0.26078
  1   329     -6.34597    0.25677
  1   330     -6.33195    0.24142



Forces in eV/Ang:
  0 O    -0.00000    0.00463    1.74237
  1 Mn    0.00000   -0.03893   -2.48205
  2 Mn    0.00000   -0.00034    2.76659
  3 O    -0.91874   -0.00152   -1.01581
  4 O     0.91874   -0.00152   -1.01581
  5 O     0.00000   -0.00526    0.34369
  6 O     0.00000   -0.03289   -0.70447
  7 Mn   -0.00000    0.16370    0.24845
  8 Mn   -0.00000    0.00656   -0.62261
  9 O     0.02921   -0.05212   -0.02160
 10 O    -0.02921   -0.05212   -0.02160
 11 O    -0.00000    0.18306    0.33060
 12 O    -0.00000    0.02457   -0.15683
 13 Mn   -0.00000    0.15775    0.12630
 14 Mn   -0.00000    0.03882    0.08041
 15 O    -0.02337   -0.00465   -0.00482
 16 O     0.02337   -0.00465   -0.00482
 17 O    -0.00000    0.37031   -1.12451
 18 O     0.00000   -0.08376   -0.10203
 19 Mn   -0.00000    0.04680    0.14720
 20 Mn    0.00000   -0.55206    1.98728
 21 O     0.02238   -0.02985   -0.05737
 22 O    -0.02238   -0.02985   -0.05737
 23 O     0.00000   -0.02598   -0.12983
 24 O     0.00000   -0.01310    1.69700
 25 Mn   -0.00000    0.03412   -2.51743
 26 Mn    0.00000   -0.00155    2.76004
 27 O    -0.92345   -0.00068   -1.01597
 28 O     0.92345   -0.00068   -1.01597
 29 O    -0.00000    0.01097    0.40628
 30 O    -0.00000    0.04719   -0.69343
 31 Mn    0.00000   -0.01058    0.29793
 32 Mn    0.00000   -0.08805   -0.30988
 33 O     0.02870    0.01600   -0.04519
 34 O    -0.02870    0.01600   -0.04519
 35 O     0.00000   -0.27355    0.31639
 36 O    -0.00000    0.03785    0.09819
 37 Mn    0.00000   -0.15203    0.01028
 38 Mn    0.00000   -0.01245    0.08106
 39 O    -0.06053   -0.00561    0.01306
 40 O     0.06053   -0.00561    0.01306
 41 O     0.00000   -0.21870   -0.87875
 42 O    -0.00000    0.08214   -0.11228
 43 Mn    0.00000   -0.02380    0.10908
 44 Mn   -0.00000    0.14781    1.78979
 45 O     2.63310    0.09068   -3.20380
 46 O    -2.63310    0.09068   -3.20380
 47 O    -0.00000    0.11286   -0.06033
 48 O    -0.00000    0.01174    1.68195
 49 Mn    0.00000   -0.00343   -2.40376
 50 Mn   -0.00000    0.00176    2.73842
 51 O    -0.91854    0.00213   -1.01372
 52 O     0.91854    0.00213   -1.01372
 53 O    -0.00000    0.00889    0.45971
 54 O     0.00000   -0.01243   -0.63538
 55 Mn    0.00000   -0.15175    0.23618
 56 Mn   -0.00000    0.04663   -0.07490
 57 O    -0.02172    0.03503    0.04019
 58 O     0.02172    0.03503    0.04019
 59 O    -0.00000    0.07689    0.35117
 60 O     0.00000   -0.06064   -0.02849
 61 Mn   -0.00000    0.04287   -0.01258
 62 Mn    0.00000   -0.01017    0.01801
 63 O     0.00334    0.00242    0.00867
 64 O    -0.00334    0.00242    0.00867
 65 O     0.00000   -0.01030   -0.01641
 66 O    -0.00000    0.00602   -0.05831
 67 Mn    0.00000   -0.01607    0.12318
 68 Mn    0.00000   -0.06473    0.13987
 69 O     0.07179    0.17543   -0.17008
 70 O    -0.07179    0.17543   -0.17008
 71 O     0.00000   -0.01833   -0.20844
 72 N    -0.00000   10.38896    2.69935
 73 N     0.00000  -10.60481    2.65630

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    2.067754   22.482396    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.502291   22.491994    ( 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  07:50:30  -2.42   +inf  -561.493201    4      1      
iter:   2  07:52:50  -0.42  -1.93  -814.952992    36     1      
iter:   3  07:55:09  -1.67  -1.04  -603.623361    3      1      
iter:   4  07:57:27  -1.61  -1.46  -560.248330    3      1      
iter:   5  07:59:44  -1.99  -2.14  -558.930734    3      1      
iter:   6  08:02:04  -2.36  -2.43  -559.119978    3      1      
iter:   7  08:04:20  -2.76  -2.26  -558.652395    3      1      
iter:   8  08:06:39  -2.96  -2.65  -558.768437    4      1      
iter:   9  08:08:56  -2.96  -2.52  -558.734984    3      1      
iter:  10  08:11:13  -3.09  -2.59  -558.751147    3      1      
iter:  11  08:13:33  -3.38  -2.52  -558.632451    2      1      
iter:  12  08:15:49  -3.47  -2.80  -559.146696    3      1      
iter:  13  08:18:20  -3.54  -2.27  -558.578082    3      1      
iter:  14  08:20:31  -4.16  -3.13  -558.587096    3      1      
iter:  15  08:22:48  -4.29  -3.05  -558.583683    3      1      
iter:  16  08:25:07  -4.31  -3.16  -558.584655    3      1      
iter:  17  08:27:24  -4.40  -3.11  -558.590924    3      1      
iter:  18  08:29:40  -4.30  -2.98  -558.576151    3      1      
iter:  19  08:32:00  -4.48  -3.13  -558.602258    2      1      
iter:  20  08:34:18  -4.36  -2.94  -558.585135    3      1      
iter:  21  08:36:36  -4.43  -3.05  -558.596436    3      1      
iter:  22  08:38:54  -4.96  -2.99  -558.586253    2      1      
iter:  23  08:41:13  -5.65  -3.03  -558.579863    2      1      
iter:  24  08:43:33  -5.49  -3.15  -558.587442    2      1      
iter:  25  08:45:55  -4.50  -3.02  -558.587387    3      1      
iter:  26  08:48:18  -4.26  -3.02  -558.589716    3      1      
iter:  27  08:50:48  -4.46  -3.07  -558.579034    3      1      
iter:  28  08:53:02  -4.74  -3.15  -558.574699    2      1      
iter:  29  08:55:22  -4.94  -3.26  -558.588791    3      1      
iter:  30  08:57:44  -4.77  -3.02  -558.572841    3      1      
iter:  31  09:00:05  -4.44  -3.25  -558.587881    3      1      
iter:  32  09:02:22  -4.35  -3.03  -558.587926    3      1      
iter:  33  09:04:41  -4.80  -3.10  -558.575720    3      1      
iter:  34  09:06:58  -5.45  -3.22  -558.577240    2      1      
iter:  35  09:09:14  -5.77  -3.16  -558.573907    2      1      
iter:  36  09:11:33  -3.78  -3.25  -559.091908    3      1      
iter:  37  09:13:49  -3.91  -2.28  -558.579227    3      1      
iter:  38  09:16:08  -4.51  -3.13  -558.579940    3      1      
iter:  39  09:18:28  -4.86  -3.13  -558.575245    2      1      
iter:  40  09:21:02  -4.70  -3.25  -558.580842    3      1      
iter:  41  09:23:13  -4.86  -3.13  -558.571711    3      1      
iter:  42  09:25:33  -4.61  -3.29  -558.579010    3      1      
iter:  43  09:27:54  -4.62  -3.00  -558.569738    2      1      
iter:  44  09:30:12  -5.24  -3.44  -558.568439    3      1      
iter:  45  09:32:30  -5.72  -3.44  -558.566069    2      1      
iter:  46  09:34:50  -5.72  -3.65  -558.565805    2      1      
iter:  47  09:37:07  -5.72  -3.63  -558.567480    3      1      
iter:  48  09:39:27  -5.79  -3.55  -558.564317    2      1      
iter:  49  09:41:49  -6.20  -4.04  -558.564099    2      1      
iter:  50  09:44:06  -5.87  -4.09  -558.563658    2      1      
iter:  51  09:46:23  -6.49  -3.82  -558.563864    2      1      
iter:  52  09:48:40  -6.94  -4.35  -558.563805    2      1      
iter:  53  09:50:59  -6.71  -4.35  -558.564263    2      1      
iter:  54  09:53:22  -6.79  -4.17  -558.563722    2      1      
iter:  55  09:55:30  -6.53  -4.37  -558.563759    2      1      
iter:  56  09:57:48  -6.55  -4.09  -558.564853    2      1      
iter:  57  10:00:02  -6.65  -3.83  -558.563786    2      1      
iter:  58  10:02:20  -7.17  -4.28  -558.563863    2      1      
iter:  59  10:04:35  -7.54  -4.58  -558.563868    2      1      

Converged after 59 iterations.

Dipole moment: (-45.182869, -26.760794, -0.263432) |e|*Ang

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

Kinetic:       +334.014850
Potential:     -455.818700
External:        +0.000000
XC:            -463.056820
Entropy (-ST):   -2.999817
Local:          +27.796710
--------------------------
Free energy:   -560.063776
Extrapolated:  -558.563868

Fermi level: -6.29740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.34642    0.13781
  0   328     -6.30073    0.11296
  0   329     -6.28362    0.10346
  0   330     -6.27286    0.09754

  1   327     -6.35096    0.28034
  1   328     -6.33260    0.26093
  1   329     -6.32898    0.25702
  1   330     -6.31559    0.24237



Forces in eV/Ang:
  0 O    -0.00000    0.00377    1.74398
  1 Mn    0.00000   -0.03885   -2.47669
  2 Mn    0.00000   -0.00041    2.76778
  3 O    -0.91951   -0.00084   -1.01510
  4 O     0.91951   -0.00084   -1.01510
  5 O     0.00000   -0.00551    0.34504
  6 O     0.00000   -0.03281   -0.70393
  7 Mn   -0.00000    0.16419    0.24777
  8 Mn   -0.00000    0.00659   -0.62338
  9 O     0.02904   -0.05212   -0.02183
 10 O    -0.02904   -0.05212   -0.02183
 11 O    -0.00000    0.18318    0.32905
 12 O    -0.00000    0.02579   -0.15749
 13 Mn   -0.00000    0.16850    0.12722
 14 Mn   -0.00000    0.04107    0.07992
 15 O    -0.02392   -0.00451   -0.00619
 16 O     0.02392   -0.00451   -0.00619
 17 O    -0.00000    0.38668   -1.16042
 18 O     0.00000   -0.08582   -0.10280
 19 Mn   -0.00000    0.04030    0.13933
 20 Mn    0.00000   -0.70845    1.88157
 21 O     0.02385   -0.04522   -0.06978
 22 O    -0.02385   -0.04522   -0.06978
 23 O     0.00000   -0.02440   -0.11859
 24 O     0.00000   -0.01297    1.69840
 25 Mn   -0.00000    0.03381   -2.51111
 26 Mn    0.00000   -0.00220    2.76092
 27 O    -0.92420   -0.00136   -1.01541
 28 O     0.92420   -0.00136   -1.01541
 29 O    -0.00000    0.01103    0.40808
 30 O    -0.00000    0.04680   -0.69229
 31 Mn    0.00000   -0.01064    0.29797
 32 Mn    0.00000   -0.08813   -0.31114
 33 O     0.02874    0.01578   -0.04547
 34 O    -0.02874    0.01578   -0.04547
 35 O     0.00000   -0.27386    0.31479
 36 O    -0.00000    0.03549    0.09869
 37 Mn    0.00000   -0.15563    0.01717
 38 Mn    0.00000   -0.01437    0.08096
 39 O    -0.06361   -0.00488    0.01175
 40 O     0.06361   -0.00488    0.01175
 41 O     0.00000   -0.23117   -0.87753
 42 O    -0.00000    0.08487   -0.11436
 43 Mn    0.00000   -0.02160    0.07749
 44 Mn   -0.00000    0.23848    1.70619
 45 O     2.89681    0.12864   -3.43314
 46 O    -2.89681    0.12864   -3.43314
 47 O    -0.00000    0.11376   -0.04810
 48 O    -0.00000    0.01238    1.68378
 49 Mn    0.00000   -0.00343   -2.39785
 50 Mn   -0.00000    0.00242    2.73932
 51 O    -0.91922    0.00215   -1.01297
 52 O     0.91922    0.00215   -1.01297
 53 O    -0.00000    0.00946    0.46124
 54 O     0.00000   -0.01210   -0.63487
 55 Mn    0.00000   -0.15195    0.23573
 56 Mn   -0.00000    0.04669   -0.07761
 57 O    -0.02167    0.03517    0.04001
 58 O     0.02167    0.03517    0.04001
 59 O    -0.00000    0.07687    0.34925
 60 O     0.00000   -0.06164   -0.02237
 61 Mn   -0.00000    0.03775   -0.01025
 62 Mn    0.00000   -0.01150    0.01557
 63 O     0.00397    0.00216    0.00701
 64 O    -0.00397    0.00216    0.00701
 65 O     0.00000   -0.01154   -0.01799
 66 O     0.00000    0.00337   -0.05807
 67 Mn    0.00000   -0.00882    0.10988
 68 Mn    0.00000   -0.05369    0.13786
 69 O     0.06937    0.17839   -0.17417
 70 O    -0.06937    0.17839   -0.17417
 71 O     0.00000   -0.01786   -0.20284
 72 N    -0.00000   10.21832    3.09681
 73 N     0.00000  -10.41543    3.00699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.067949   22.448882    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.484749   22.463219    ( 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  11:05:41  -2.47   +inf  -560.980323    4      1      
iter:   2  11:07:59  -0.53  -1.97  -763.582502    36     1      
iter:   3  11:10:17  -1.76  -1.09  -593.559143    3      1      
iter:   4  11:12:32  -1.69  -1.49  -560.160185    35     1      
iter:   5  11:14:53  -2.06  -2.09  -561.980351    3      1      
iter:   6  11:17:22  -2.31  -1.96  -558.991321    3      1      
iter:   7  11:19:35  -2.60  -2.35  -558.864754    3      1      
iter:   8  11:21:55  -2.90  -2.39  -558.832292    3      1      
iter:   9  11:24:18  -3.17  -2.43  -558.633514    3      1      
iter:  10  11:26:38  -3.33  -2.76  -558.670644    3      1      
iter:  11  11:28:57  -3.57  -2.66  -558.705666    2      1      
iter:  12  11:31:16  -3.89  -2.61  -558.566655    2      1      
iter:  13  11:33:32  -4.11  -3.14  -558.591963    2      1      
iter:  14  11:35:49  -4.01  -2.91  -558.602126    3      1      
iter:  15  11:38:08  -4.21  -2.88  -558.572655    3      1      
iter:  16  11:40:24  -4.55  -3.16  -558.572059    2      1      
iter:  17  11:42:43  -3.99  -3.13  -558.674809    3      1      
iter:  18  11:45:01  -4.09  -2.66  -558.592018    3      1      
iter:  19  11:47:17  -4.55  -2.90  -558.566653    2      1      
iter:  20  11:49:46  -4.80  -3.21  -558.577659    3      1      
iter:  21  11:52:10  -4.93  -3.06  -558.574834    2      1      
iter:  22  11:54:20  -5.28  -3.05  -558.573172    2      1      
iter:  23  11:56:40  -4.04  -3.09  -558.685682    3      1      
iter:  24  11:59:03  -4.04  -2.65  -558.562850    3      1      
iter:  25  12:01:24  -4.68  -3.25  -558.568078    2      1      
iter:  26  12:03:42  -5.08  -3.19  -558.576635    2      1      
iter:  27  12:06:01  -5.34  -3.02  -558.566003    2      1      
iter:  28  12:08:18  -5.48  -3.20  -558.565655    3      1      
iter:  29  12:10:36  -4.61  -3.22  -558.568994    3      1      
iter:  30  12:12:55  -4.67  -3.13  -558.562177    2      1      
iter:  31  12:15:11  -4.74  -3.31  -558.558483    2      1      
iter:  32  12:17:30  -5.01  -3.41  -558.556366    3      1      
iter:  33  12:19:47  -5.39  -3.48  -558.560728    3      1      
iter:  34  12:22:19  -6.03  -3.33  -558.556153    2      1      
iter:  35  12:24:30  -5.01  -3.59  -558.565491    3      1      
iter:  36  12:26:49  -4.95  -3.18  -558.556169    3      1      
iter:  37  12:29:08  -5.51  -3.59  -558.556736    2      1      
iter:  38  12:31:30  -5.70  -3.52  -558.557546    2      1      
iter:  39  12:33:50  -5.50  -3.49  -558.554690    2      1      
iter:  40  12:36:10  -5.70  -3.56  -558.556775    2      1      
iter:  41  12:38:29  -5.59  -3.54  -558.554310    3      1      
iter:  42  12:40:46  -5.85  -3.95  -558.554660    2      1      
iter:  43  12:43:06  -5.59  -3.73  -558.554379    2      1      
iter:  44  12:45:26  -5.85  -3.69  -558.554598    2      1      
iter:  45  12:47:47  -6.23  -3.82  -558.553259    2      1      
iter:  46  12:50:06  -6.33  -4.27  -558.553880    2      1      
iter:  47  12:52:26  -6.42  -4.14  -558.553925    2      1      
iter:  48  12:54:54  -7.03  -4.18  -558.553664    2      1      
iter:  49  12:57:17  -7.35  -4.48  -558.553679    2      1      
iter:  50  12:59:35  -7.53  -4.35  -558.553440    2      1      

Converged after 50 iterations.

Dipole moment: (-45.182463, -26.764034, -0.250341) |e|*Ang

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

Kinetic:       +336.720848
Potential:     -457.835665
External:        +0.000000
XC:            -463.733182
Entropy (-ST):   -2.998083
Local:          +27.793601
--------------------------
Free energy:   -560.052481
Extrapolated:  -558.553440

Fermi level: -6.28370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.33344    0.13819
  0   328     -6.28714    0.11302
  0   329     -6.27006    0.10355
  0   330     -6.25866    0.09727

  1   327     -6.33879    0.28193
  1   328     -6.31941    0.26148
  1   329     -6.31496    0.25667
  1   330     -6.30252    0.24307



Forces in eV/Ang:
  0 O    -0.00000    0.00367    1.74189
  1 Mn    0.00000   -0.04042   -2.47364
  2 Mn    0.00000   -0.00066    2.76720
  3 O    -0.91877   -0.00280   -1.01515
  4 O     0.91877   -0.00280   -1.01515
  5 O     0.00000   -0.00548    0.34536
  6 O     0.00000   -0.03299   -0.70256
  7 Mn   -0.00000    0.16362    0.24803
  8 Mn   -0.00000    0.00680   -0.62284
  9 O     0.02840   -0.05291   -0.02031
 10 O    -0.02840   -0.05291   -0.02031
 11 O    -0.00000    0.18270    0.33141
 12 O    -0.00000    0.02629   -0.15429
 13 Mn   -0.00000    0.18117    0.12679
 14 Mn   -0.00000    0.04243    0.08427
 15 O    -0.02472   -0.00753   -0.00481
 16 O     0.02472   -0.00753   -0.00481
 17 O    -0.00000    0.40796   -1.20550
 18 O     0.00000   -0.09065   -0.10574
 19 Mn   -0.00000    0.03478    0.13823
 20 Mn    0.00000   -0.88043    1.77603
 21 O     0.02852   -0.06074   -0.08267
 22 O    -0.02852   -0.06074   -0.08267
 23 O     0.00000   -0.02491   -0.11290
 24 O     0.00000   -0.01077    1.69655
 25 Mn   -0.00000    0.03549   -2.50822
 26 Mn    0.00000   -0.00020    2.76103
 27 O    -0.92358    0.00036   -1.01538
 28 O     0.92358    0.00036   -1.01538
 29 O    -0.00000    0.01226    0.40846
 30 O    -0.00000    0.04755   -0.69242
 31 Mn    0.00000   -0.00971    0.29821
 32 Mn    0.00000   -0.08685   -0.31118
 33 O     0.02831    0.01656   -0.04415
 34 O    -0.02831    0.01656   -0.04415
 35 O     0.00000   -0.27309    0.31665
 36 O    -0.00000    0.03353    0.10177
 37 Mn    0.00000   -0.16003    0.02413
 38 Mn    0.00000   -0.01623    0.08474
 39 O    -0.06670   -0.00409    0.01204
 40 O     0.06670   -0.00409    0.01204
 41 O     0.00000   -0.24202   -0.87621
 42 O    -0.00000    0.09040   -0.11802
 43 Mn    0.00000   -0.01917    0.05560
 44 Mn   -0.00000    0.32539    1.63154
 45 O     3.15809    0.17609   -3.63719
 46 O    -3.15809    0.17609   -3.63719
 47 O    -0.00000    0.11726   -0.04239
 48 O    -0.00000    0.01024    1.68181
 49 Mn    0.00000   -0.00375   -2.39809
 50 Mn   -0.00000    0.00061    2.73940
 51 O    -0.91857    0.00236   -1.01304
 52 O     0.91857    0.00236   -1.01304
 53 O    -0.00000    0.00853    0.46171
 54 O     0.00000   -0.01261   -0.63504
 55 Mn    0.00000   -0.15208    0.23632
 56 Mn   -0.00000    0.04547   -0.07928
 57 O    -0.02252    0.03508    0.04137
 58 O     0.02252    0.03508    0.04137
 59 O    -0.00000    0.07656    0.35204
 60 O     0.00000   -0.06305   -0.01208
 61 Mn   -0.00000    0.03259   -0.00889
 62 Mn    0.00000   -0.01030    0.01634
 63 O     0.00369    0.00399    0.00865
 64 O    -0.00369    0.00399    0.00865
 65 O     0.00000   -0.01287   -0.01569
 66 O     0.00000    0.00070   -0.05800
 67 Mn    0.00000   -0.00144    0.10283
 68 Mn    0.00000   -0.04167    0.13570
 69 O     0.06933    0.18037   -0.17611
 70 O    -0.06933    0.18037   -0.17611
 71 O     0.00000   -0.01766   -0.20059
 72 N    -0.00000   10.06904    3.48257
 73 N     0.00000  -10.34414    3.16814

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    2.065596   22.410469    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.466697   22.436664    ( 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  13:28:11  -2.47   +inf  -558.931533    4      1      
iter:   2  13:30:31  -1.95  -2.37  -578.094173    37     1      
iter:   3  13:32:47  -2.16  -1.60  -566.298032    34     1      
iter:   4  13:35:06  -2.58  -1.76  -558.617159    4      1      
iter:   5  13:37:26  -2.79  -2.70  -558.687980    3      1      
iter:   6  13:39:44  -3.16  -2.53  -558.590539    3      1      
iter:   7  13:42:03  -3.58  -2.69  -558.517506    3      1      
iter:   8  13:44:20  -3.80  -3.01  -558.520467    2      1      
iter:   9  13:46:38  -3.95  -2.97  -558.566872    3      1      
iter:  10  13:48:58  -3.84  -2.68  -558.530723    2      1      
iter:  11  13:51:17  -4.11  -2.90  -558.500690    3      1      
iter:  12  13:53:36  -4.29  -3.18  -558.518848    3      1      
iter:  13  13:55:56  -4.13  -2.95  -558.519092    3      1      
iter:  14  13:58:29  -4.34  -2.94  -558.493848    3      1      
iter:  15  14:00:39  -4.76  -3.25  -558.493976    3      1      
iter:  16  14:02:57  -4.77  -3.34  -558.490497    2      1      
iter:  17  14:05:16  -4.97  -3.29  -558.501093    2      1      
iter:  18  14:07:37  -4.64  -3.07  -558.499066    3      1      
iter:  19  14:09:58  -4.55  -3.10  -558.488733    3      1      
iter:  20  14:12:18  -4.82  -3.34  -558.494817    2      1      
iter:  21  14:14:35  -5.20  -3.26  -558.493529    3      1      
iter:  22  14:16:55  -5.61  -3.26  -558.493476    3      1      
iter:  23  14:19:12  -5.78  -3.22  -558.488246    2      1      
iter:  24  14:21:30  -4.81  -3.48  -558.496531    3      1      
iter:  25  14:23:50  -4.94  -3.23  -558.491025    3      1      
iter:  26  14:26:08  -5.05  -3.33  -558.486496    2      1      
iter:  27  14:28:34  -4.60  -3.42  -558.504375    3      1      
iter:  28  14:30:59  -4.67  -3.05  -558.487217    3      1      
iter:  29  14:33:10  -5.24  -3.49  -558.490365    2      1      
iter:  30  14:35:29  -4.78  -3.33  -558.499069    2      1      
iter:  31  14:37:47  -4.83  -3.08  -558.488635    2      1      
iter:  32  14:40:03  -5.40  -3.43  -558.487190    2      1      
iter:  33  14:42:23  -5.02  -3.47  -558.491103    3      1      
iter:  34  14:44:43  -5.22  -3.33  -558.487124    3      1      
iter:  35  14:47:04  -5.41  -3.52  -558.483909    2      1      
iter:  36  14:49:24  -5.28  -3.76  -558.486250    2      1      
iter:  37  14:51:44  -5.55  -3.50  -558.484117    2      1      
iter:  38  14:54:03  -5.14  -3.79  -558.490114    3      1      
iter:  39  14:56:19  -5.18  -3.30  -558.489862    2      1      
iter:  40  14:58:39  -5.47  -3.36  -558.485490    3      1      
iter:  41  15:01:06  -6.26  -3.62  -558.484091    2      1      
iter:  42  15:03:33  -6.41  -3.95  -558.485119    2      1      
iter:  43  15:05:46  -6.95  -3.74  -558.484634    2      1      
iter:  44  15:08:05  -5.94  -3.83  -558.485000    2      1      
iter:  45  15:10:26  -5.85  -3.77  -558.484275    3      1      
iter:  46  15:12:42  -5.50  -3.75  -558.485302    3      1      
iter:  47  15:15:01  -5.66  -3.41  -558.485022    2      1      
iter:  48  15:17:20  -6.17  -3.73  -558.484098    2      1      
iter:  49  15:19:41  -6.63  -3.95  -558.484473    2      1      
iter:  50  15:22:01  -6.30  -3.87  -558.483863    2      1      
iter:  51  15:24:19  -5.91  -3.95  -558.485893    3      1      
iter:  52  15:26:39  -5.86  -3.68  -558.483686    2      1      
iter:  53  15:28:55  -5.60  -3.95  -558.485270    2      1      
iter:  54  15:31:14  -5.84  -3.47  -558.484810    2      1      
iter:  55  15:33:35  -6.51  -3.76  -558.483964    2      1      
iter:  56  15:36:11  -6.75  -4.09  -558.484238    2      1      
iter:  57  15:38:22  -6.91  -4.00  -558.484253    2      1      
iter:  58  15:40:40  -7.07  -4.06  -558.483948    2      1      
iter:  59  15:42:58  -6.71  -4.08  -558.484310    2      1      
iter:  60  15:45:17  -5.34  -3.94  -558.496037    3      1      
iter:  61  15:47:36  -5.41  -3.04  -558.484065    2      1      
iter:  62  15:49:56  -6.09  -4.07  -558.483850    2      1      
iter:  63  15:52:17  -6.40  -4.15  -558.483873    2      1      
iter:  64  15:54:37  -6.61  -4.08  -558.484133    2      1      
iter:  65  15:56:55  -6.79  -4.11  -558.483723    2      1      
iter:  66  15:59:13  -6.10  -4.26  -558.484021    2      1      
iter:  67  16:01:34  -5.99  -3.52  -558.483975    2      1      
iter:  68  16:03:59  -6.63  -4.16  -558.484087    2      1      
iter:  69  16:06:22  -7.00  -4.12  -558.483865    2      1      
iter:  70  16:08:30  -7.24  -4.33  -558.483737    2      1      
iter:  71  16:10:47  -7.29  -4.31  -558.483762    2      1      
iter:  72  16:13:01  -6.37  -4.37  -558.483641    2      1      
iter:  73  16:15:19  -6.50  -3.73  -558.483812    2      1      
iter:  74  16:17:33  -7.01  -4.34  -558.483573    2      1      
iter:  75  16:19:49  -7.50  -4.51  -558.483642    2      1      

Converged after 75 iterations.

Dipole moment: (-45.182588, -26.767160, -0.237169) |e|*Ang

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

Kinetic:       +339.718853
Potential:     -460.073088
External:        +0.000000
XC:            -464.429480
Entropy (-ST):   -2.996175
Local:          +27.798160
--------------------------
Free energy:   -559.981729
Extrapolated:  -558.483642

Fermi level: -6.27094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.32042    0.13805
  0   328     -6.27528    0.11352
  0   329     -6.25737    0.10358
  0   330     -6.24656    0.09763

  1   327     -6.32897    0.28494
  1   328     -6.30656    0.26138
  1   329     -6.30245    0.25695
  1   330     -6.29005    0.24339



Forces in eV/Ang:
  0 O    -0.00000    0.00308    1.73888
  1 Mn    0.00000   -0.04083   -2.47706
  2 Mn    0.00000   -0.00128    2.76854
  3 O    -0.91999   -0.00332   -1.01646
  4 O     0.91999   -0.00332   -1.01646
  5 O     0.00000   -0.00574    0.34445
  6 O     0.00000   -0.03300   -0.70289
  7 Mn   -0.00000    0.16367    0.24701
  8 Mn   -0.00000    0.00659   -0.62410
  9 O     0.02894   -0.05322   -0.02107
 10 O    -0.02894   -0.05322   -0.02107
 11 O    -0.00000    0.18248    0.33025
 12 O    -0.00000    0.02660   -0.15340
 13 Mn   -0.00000    0.19021    0.12241
 14 Mn   -0.00000    0.04385    0.08411
 15 O    -0.02590   -0.00857   -0.00563
 16 O     0.02590   -0.00857   -0.00563
 17 O    -0.00000    0.43784   -1.27061
 18 O     0.00000   -0.09543   -0.10894
 19 Mn   -0.00000    0.02774    0.12828
 20 Mn    0.00000   -1.10087    1.64843
 21 O     0.03536   -0.08351   -0.09934
 22 O    -0.03536   -0.08351   -0.09934
 23 O     0.00000   -0.02487   -0.10175
 24 O     0.00000   -0.00982    1.69329
 25 Mn   -0.00000    0.03585   -2.51092
 26 Mn   -0.00000    0.00096    2.76218
 27 O    -0.92473    0.00061   -1.01677
 28 O     0.92473    0.00061   -1.01677
 29 O    -0.00000    0.01269    0.40738
 30 O    -0.00000    0.04746   -0.69301
 31 Mn    0.00000   -0.00965    0.29762
 32 Mn    0.00000   -0.08608   -0.31307
 33 O     0.02896    0.01662   -0.04495
 34 O    -0.02896    0.01662   -0.04495
 35 O     0.00000   -0.27278    0.31532
 36 O    -0.00000    0.02957    0.10198
 37 Mn    0.00000   -0.16487    0.03097
 38 Mn    0.00000   -0.01647    0.08418
 39 O    -0.07053   -0.00341    0.01117
 40 O     0.07053   -0.00341    0.01117
 41 O     0.00000   -0.25234   -0.88041
 42 O    -0.00000    0.09595   -0.12265
 43 Mn    0.00000   -0.01552    0.02245
 44 Mn   -0.00000    0.41232    1.55957
 45 O     3.45352    0.24856   -3.85417
 46 O    -3.45352    0.24856   -3.85417
 47 O    -0.00000    0.12020   -0.03169
 48 O    -0.00000    0.00985    1.67850
 49 Mn    0.00000   -0.00386   -2.40264
 50 Mn    0.00000   -0.00001    2.74061
 51 O    -0.91993    0.00263   -1.01429
 52 O     0.91993    0.00263   -1.01429
 53 O    -0.00000    0.00862    0.46093
 54 O     0.00000   -0.01245   -0.63585
 55 Mn    0.00000   -0.15189    0.23588
 56 Mn   -0.00000    0.04542   -0.08324
 57 O    -0.02180    0.03531    0.04063
 58 O     0.02180    0.03531    0.04063
 59 O    -0.00000    0.07632    0.35099
 60 O     0.00000   -0.06214   -0.00468
 61 Mn   -0.00000    0.02845   -0.00843
 62 Mn    0.00000   -0.01226    0.01361
 63 O     0.00392    0.00462    0.00780
 64 O    -0.00392    0.00462    0.00780
 65 O     0.00000   -0.01436   -0.01831
 66 O     0.00000   -0.00219   -0.05881
 67 Mn   -0.00000    0.00820    0.08688
 68 Mn    0.00000   -0.03103    0.13386
 69 O     0.06977    0.18180   -0.17717
 70 O    -0.06977    0.18180   -0.17717
 71 O     0.00000   -0.01765   -0.19820
 72 N    -0.00000    9.86381    4.03829
 73 N     0.00000  -10.06880    3.38685

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    2.063857   22.375936    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.456588   22.412961    ( 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  16:25:04  -2.56   +inf  -561.550633    4      1      
iter:   2  16:27:23  -0.35  -1.91  -844.134944    36     1      
iter:   3  16:29:43  -1.71  -1.03  -623.562938    4      1      
iter:   4  16:31:58  -1.62  -1.40  -563.307558    3      1      
iter:   5  16:34:24  -1.87  -1.91  -559.098585    3      1      
iter:   6  16:36:49  -2.20  -2.28  -559.018506    4      1      
iter:   7  16:39:00  -2.16  -2.27  -561.578050    4      1      
iter:   8  16:41:19  -2.69  -1.89  -558.855185    3      1      
iter:   9  16:43:35  -3.01  -2.30  -558.409108    2      1      
iter:  10  16:45:52  -3.28  -2.71  -558.490536    3      1      
iter:  11  16:48:12  -3.51  -2.66  -558.358160    3      1      
iter:  12  16:50:28  -3.84  -3.12  -558.359475    3      1      
iter:  13  16:52:47  -3.83  -3.06  -558.391901    3      1      
iter:  14  16:55:05  -3.87  -2.83  -558.355233    3      1      
iter:  15  16:57:22  -4.22  -3.09  -558.408645    2      1      
iter:  16  16:59:42  -4.50  -2.76  -558.351538    2      1      
iter:  17  17:01:58  -4.70  -3.13  -558.356777    2      1      
iter:  18  17:04:27  -5.02  -3.09  -558.353119    3      1      
iter:  19  17:06:38  -4.88  -3.13  -558.350880    3      1      
iter:  20  17:08:58  -4.97  -3.18  -558.354914    3      1      
iter:  21  17:11:17  -3.50  -3.07  -559.460969    3      1      
iter:  22  17:13:34  -3.57  -2.12  -558.357525    3      1      
iter:  23  17:15:52  -4.31  -3.08  -558.353209    3      1      
iter:  24  17:18:12  -4.80  -3.13  -558.352011    2      1      
iter:  25  17:20:29  -5.27  -3.12  -558.350564    2      1      
iter:  26  17:22:49  -5.57  -3.14  -558.348901    2      1      
iter:  27  17:25:06  -4.67  -3.17  -558.351872    3      1      
iter:  28  17:27:25  -4.56  -3.03  -558.346078    2      1      
iter:  29  17:29:45  -4.98  -3.23  -558.341367    3      1      
iter:  30  17:32:04  -5.05  -3.35  -558.342614    3      1      
iter:  31  17:34:24  -5.22  -3.41  -558.337730    3      1      
iter:  32  17:36:55  -5.52  -3.48  -558.336229    3      1      
iter:  33  17:39:08  -5.16  -3.78  -558.338666    2      1      
iter:  34  17:41:28  -5.47  -3.48  -558.336456    2      1      
iter:  35  17:43:50  -5.19  -3.73  -558.343681    3      1      
iter:  36  17:46:09  -5.19  -3.14  -558.340279    3      1      
iter:  37  17:48:28  -5.73  -3.43  -558.336747    2      1      
iter:  38  17:50:45  -6.29  -3.67  -558.336731    2      1      
iter:  39  17:53:05  -6.49  -3.73  -558.336649    2      1      
iter:  40  17:55:22  -6.72  -3.76  -558.336726    2      1      
iter:  41  17:57:40  -5.58  -3.69  -558.336932    3      1      
iter:  42  17:59:57  -4.94  -3.49  -558.349095    3      1      
iter:  43  18:02:15  -5.14  -3.03  -558.336670    3      1      
iter:  44  18:04:44  -5.78  -3.86  -558.336391    2      1      
iter:  45  18:07:07  -6.09  -3.75  -558.336434    2      1      
iter:  46  18:09:23  -6.68  -3.73  -558.335902    2      1      
iter:  47  18:11:42  -6.90  -3.93  -558.335687    2      1      
iter:  48  18:14:01  -6.56  -3.92  -558.335808    2      1      
iter:  49  18:16:21  -5.90  -3.95  -558.334171    2      1      
iter:  50  18:18:43  -6.05  -3.65  -558.334787    2      1      
iter:  51  18:21:04  -6.68  -4.13  -558.334762    2      1      
iter:  52  18:23:23  -6.88  -4.53  -558.335131    2      1      
iter:  53  18:25:43  -7.49  -4.15  -558.334857    2      1      

Converged after 53 iterations.

Dipole moment: (-45.182741, -26.768607, -0.230511) |e|*Ang

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

Kinetic:       +342.171760
Potential:     -461.847776
External:        +0.000000
XC:            -464.965872
Entropy (-ST):   -2.996766
Local:          +27.805414
--------------------------
Free energy:   -559.833240
Extrapolated:  -558.334857

Fermi level: -6.26409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.31417    0.13837
  0   328     -6.26900    0.11384
  0   329     -6.25062    0.10364
  0   330     -6.23936    0.09744

  1   327     -6.32412    0.28699
  1   328     -6.29987    0.26156
  1   329     -6.29516    0.25647
  1   330     -6.28348    0.24370



Forces in eV/Ang:
  0 O    -0.00000    0.00382    1.73974
  1 Mn    0.00000   -0.03855   -2.47767
  2 Mn    0.00000   -0.00033    2.76910
  3 O    -0.91879   -0.00185   -1.01541
  4 O     0.91879   -0.00185   -1.01541
  5 O     0.00000   -0.00528    0.34380
  6 O     0.00000   -0.03295   -0.70290
  7 Mn   -0.00000    0.16393    0.24634
  8 Mn   -0.00000    0.00611   -0.62391
  9 O     0.02796   -0.05326   -0.02043
 10 O    -0.02796   -0.05326   -0.02043
 11 O    -0.00000    0.18210    0.33206
 12 O    -0.00000    0.02726   -0.15128
 13 Mn   -0.00000    0.19388    0.11394
 14 Mn   -0.00000    0.04523    0.08627
 15 O    -0.02650   -0.01038   -0.00505
 16 O     0.02650   -0.01038   -0.00505
 17 O    -0.00000    0.47409   -1.33365
 18 O     0.00000   -0.10216   -0.11318
 19 Mn   -0.00000    0.02402    0.12600
 20 Mn    0.00000   -1.33063    1.52762
 21 O     0.03934   -0.10183   -0.11294
 22 O    -0.03934   -0.10183   -0.11294
 23 O     0.00000   -0.02530   -0.09718
 24 O     0.00000   -0.01146    1.69443
 25 Mn   -0.00000    0.03484   -2.51343
 26 Mn    0.00000   -0.00143    2.76207
 27 O    -0.92356   -0.00014   -1.01567
 28 O     0.92356   -0.00014   -1.01567
 29 O    -0.00000    0.01167    0.40645
 30 O    -0.00000    0.04724   -0.69214
 31 Mn    0.00000   -0.00992    0.29686
 32 Mn    0.00000   -0.08530   -0.31378
 33 O     0.02807    0.01660   -0.04428
 34 O    -0.02807    0.01660   -0.04428
 35 O     0.00000   -0.27218    0.31687
 36 O    -0.00000    0.02497    0.10391
 37 Mn    0.00000   -0.16605    0.03823
 38 Mn    0.00000   -0.01692    0.08586
 39 O    -0.07382   -0.00294    0.01115
 40 O     0.07382   -0.00294    0.01115
 41 O     0.00000   -0.26480   -0.89166
 42 O    -0.00000    0.10339   -0.12796
 43 Mn    0.00000   -0.01188   -0.00026
 44 Mn   -0.00000    0.50750    1.50943
 45 O     3.72927    0.31256   -4.01407
 46 O    -3.72927    0.31256   -4.01407
 47 O    -0.00000    0.12329   -0.02711
 48 O    -0.00000    0.01067    1.67998
 49 Mn    0.00000   -0.00534   -2.40172
 50 Mn   -0.00000    0.00137    2.74029
 51 O    -0.91884    0.00201   -1.01323
 52 O     0.91884    0.00201   -1.01323
 53 O    -0.00000    0.00944    0.46013
 54 O     0.00000   -0.01223   -0.63452
 55 Mn    0.00000   -0.15164    0.23552
 56 Mn   -0.00000    0.04554   -0.08542
 57 O    -0.02275    0.03538    0.04146
 58 O     0.02275    0.03538    0.04146
 59 O    -0.00000    0.07609    0.35291
 60 O     0.00000   -0.06081    0.00265
 61 Mn   -0.00000    0.02356   -0.01019
 62 Mn    0.00000   -0.01381    0.01135
 63 O     0.00418    0.00604    0.00845
 64 O    -0.00418    0.00604    0.00845
 65 O     0.00000   -0.01607   -0.01714
 66 O     0.00000   -0.00525   -0.05776
 67 Mn   -0.00000    0.01589    0.08097
 68 Mn    0.00000   -0.02636    0.13441
 69 O     0.06862    0.18233   -0.17825
 70 O    -0.06862    0.18233   -0.17825
 71 O     0.00000   -0.01843   -0.19576
 72 N    -0.00000    9.53369    4.63068
 73 N     0.00000   -9.78520    3.56633

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    2.062256   22.340140    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.448387   22.394558    ( 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  19:30:38  -2.60   +inf  -560.045674    4      1      
iter:   2  19:32:58  -0.78  -2.00  -754.985999    3      1      
iter:   3  19:35:28  -1.88  -1.09  -595.787983    3      1      
iter:   4  19:37:42  -1.80  -1.47  -560.869145    3      1      
iter:   5  19:39:58  -2.04  -2.05  -558.608312    3      1      
iter:   6  19:42:17  -2.39  -2.39  -558.480000    4      1      
iter:   7  19:44:34  -2.46  -2.41  -559.412746    3      1      
iter:   8  19:46:52  -2.98  -2.09  -558.410612    3      1      
iter:   9  19:49:10  -3.30  -2.45  -558.200747    3      1      
iter:  10  19:51:29  -3.55  -2.86  -558.305136    2      1      
iter:  11  19:53:50  -3.77  -2.66  -558.170826    3      1      
iter:  12  19:56:10  -4.08  -3.31  -558.186941    3      1      
iter:  13  19:58:30  -4.05  -3.00  -558.186982    3      1      
iter:  14  20:00:46  -4.06  -3.01  -558.182449    3      1      
iter:  15  20:03:05  -4.40  -3.04  -558.191008    3      1      
iter:  16  20:05:33  -4.73  -2.99  -558.167343    2      1      
iter:  17  20:07:55  -5.01  -3.38  -558.178570    2      1      
iter:  18  20:10:13  -5.30  -3.11  -558.170459    2      1      
iter:  19  20:12:30  -5.07  -3.31  -558.173588    2      1      
iter:  20  20:14:48  -5.10  -3.24  -558.178839    2      1      
iter:  21  20:17:06  -4.55  -3.09  -558.179588    2      1      
iter:  22  20:19:26  -4.53  -2.99  -558.179446    3      1      
iter:  23  20:21:46  -4.60  -3.12  -558.170043    3      1      
iter:  24  20:24:05  -4.90  -3.24  -558.171186    3      1      
iter:  25  20:26:26  -5.27  -3.25  -558.171181    2      1      
iter:  26  20:28:43  -5.25  -3.21  -558.167093    2      1      
iter:  27  20:31:01  -4.86  -3.43  -558.164831    2      1      
iter:  28  20:33:18  -4.97  -3.30  -558.169061    3      1      
