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

User:   hao@node425.cluster
Date:   Wed Jun 30 08:17:07 2021
Arch:   x86_64
Pid:    15609
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: 136.14 MiB
  Calculator: 1054.53 MiB
    Density: 75.87 MiB
      Arrays: 15.24 MiB
      Localized functions: 54.83 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.57 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.60 MiB
    Wavefunctions: 965.09 MiB
      Arrays psit_nG: 462.90 MiB
      Eigensolver: 493.01 MiB
      Projections: 1.65 MiB
      Projectors: 7.53 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.466285   23.825157    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.539119   23.787716    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:21:03  +0.81   +inf  -623.369991    3      1      
iter:   2  08:23:59  +0.01  -1.08  -644.287871    3      1      
iter:   3  08:26:54  +0.46  -1.07  -1137.524897    4      1      
iter:   4  08:29:50  +0.50  -0.86  -1074.732142    34     1      
iter:   5  08:32:47  -0.53  -0.87  -824.167794    34     1      
iter:   6  08:35:43  -0.44  -1.05  -678.928487    38     1      
iter:   7  08:38:36  +0.12  -1.17  -759.943588    38     1      
iter:   8  08:41:32  +0.27  -1.06  -687.484806    37     1      
iter:   9  08:44:28  -0.90  -1.12  -598.055976    3      1      
iter:  10  08:47:23  -1.28  -1.31  -603.315773    33     1      
iter:  11  08:50:19  -0.61  -1.32  -664.871394    37     1      
iter:  12  08:53:14  -0.78  -1.20  -582.723057    38     1      
iter:  13  08:56:11  -0.77  -1.38  -584.654263    37     1      
iter:  14  08:59:07  -0.85  -1.42  -570.011471    4      1      
iter:  15  09:02:04  -1.25  -1.52  -578.720459    3      1      
iter:  16  09:05:00  -1.36  -1.46  -580.547002    34     1      
iter:  17  09:07:55  -1.48  -1.42  -573.287787    34     1      
iter:  18  09:10:52  -1.81  -1.50  -569.736619    3      1      
iter:  19  09:13:48  -1.87  -1.58  -566.221100    38     1      
iter:  20  09:16:45  -1.92  -1.68  -566.500928    4      1      
iter:  21  09:19:41  -2.03  -1.69  -566.381063    35     1      
iter:  22  09:22:37  -1.81  -1.81  -570.223258    37     1      
iter:  23  09:25:34  -2.30  -1.74  -566.255938    3      1      
iter:  24  09:28:30  -1.94  -1.91  -583.376864    3      1      
iter:  25  09:31:27  -1.84  -1.54  -568.801727    36     1      
iter:  26  09:34:24  -2.17  -1.81  -565.545493    35     1      
iter:  27  09:37:20  -2.62  -2.04  -564.932025    3      1      
iter:  28  09:40:17  -2.67  -2.09  -565.029203    3      1      
iter:  29  09:43:13  -3.08  -2.10  -564.932705    3      1      
iter:  30  09:46:10  -2.52  -2.10  -571.845186    3      1      
iter:  31  09:49:06  -2.32  -1.71  -566.051402    3      1      
iter:  32  09:52:03  -2.65  -2.00  -565.654955    4      1      
iter:  33  09:55:00  -2.63  -2.06  -565.176153    3      1      
iter:  34  09:57:56  -2.89  -2.12  -565.350423    3      1      
iter:  35  10:00:53  -2.85  -2.12  -564.724597    3      1      
iter:  36  10:03:49  -3.29  -2.21  -565.013241    3      1      
iter:  37  10:06:46  -2.58  -2.20  -570.824982    3      1      
iter:  38  10:09:41  -2.43  -1.77  -565.770857    3      1      
iter:  39  10:12:37  -2.62  -2.08  -565.468942    3      1      
iter:  40  10:15:34  -2.91  -2.20  -564.951030    3      1      
iter:  41  10:18:31  -2.74  -2.31  -565.300219    3      1      
iter:  42  10:21:27  -3.27  -2.20  -564.741659    3      1      
iter:  43  10:24:24  -3.27  -2.41  -565.333171    3      1      
iter:  44  10:27:21  -3.29  -2.18  -564.711120    4      1      
iter:  45  10:30:16  -3.95  -2.45  -564.673027    3      1      
iter:  46  10:33:12  -3.96  -2.51  -564.633439    3      1      
iter:  47  10:36:09  -3.42  -2.56  -564.852073    3      1      
iter:  48  10:39:05  -3.52  -2.42  -564.717039    3      1      
iter:  49  10:42:01  -3.53  -2.49  -564.978992    3      1      
iter:  50  10:44:55  -3.22  -2.30  -565.053068    3      1      
iter:  51  10:47:49  -3.57  -2.33  -564.698541    3      1      
iter:  52  10:50:42  -3.94  -2.56  -564.611644    3      1      
iter:  53  10:53:36  -4.51  -2.72  -564.621396    2      1      
iter:  54  10:56:29  -4.01  -2.74  -564.649327    3      1      
iter:  55  10:59:22  -3.89  -2.65  -564.649780    3      1      
iter:  56  11:02:15  -3.82  -2.85  -564.799140    2      1      
iter:  57  11:05:08  -3.59  -2.53  -564.953644    3      1      
iter:  58  11:08:01  -3.59  -2.41  -564.651758    3      1      
iter:  59  11:10:55  -4.06  -2.81  -564.624410    3      1      
iter:  60  11:13:48  -4.47  -2.98  -564.613971    3      1      
iter:  61  11:16:42  -5.07  -3.07  -564.611778    2      1      
iter:  62  11:19:35  -5.19  -3.17  -564.611767    2      1      
iter:  63  11:22:29  -5.40  -3.18  -564.611615    2      1      
iter:  64  11:25:23  -4.88  -3.13  -564.638658    2      1      
iter:  65  11:28:18  -4.81  -2.94  -564.619676    3      1      
iter:  66  11:31:11  -4.61  -3.12  -564.622028    3      1      
iter:  67  11:34:05  -4.77  -3.06  -564.610833    2      1      
iter:  68  11:37:00  -5.05  -3.22  -564.612257    2      1      
iter:  69  11:39:54  -5.24  -3.25  -564.612974    2      1      
iter:  70  11:42:47  -5.63  -3.30  -564.611591    2      1      
iter:  71  11:45:41  -5.74  -3.31  -564.613725    2      1      
iter:  72  11:48:36  -5.26  -3.29  -564.613541    3      1      
iter:  73  11:51:31  -5.20  -3.26  -564.615291    2      1      
iter:  74  11:54:23  -5.48  -3.31  -564.614020    3      1      
iter:  75  11:57:17  -5.12  -3.43  -564.611647    3      1      
iter:  76  12:00:11  -5.28  -3.28  -564.617760    2      1      
iter:  77  12:03:04  -5.50  -3.25  -564.612252    3      1      
iter:  78  12:05:58  -5.61  -3.38  -564.612916    3      1      
iter:  79  12:08:53  -5.69  -3.47  -564.610732    2      1      
iter:  80  12:11:47  -6.34  -3.50  -564.610799    2      1      
iter:  81  12:14:40  -5.50  -3.59  -564.615448    2      1      
iter:  82  12:17:34  -5.53  -3.43  -564.613151    3      1      
iter:  83  12:20:29  -5.64  -3.36  -564.613839    2      1      
iter:  84  12:23:23  -5.72  -3.43  -564.611269    3      1      
iter:  85  12:26:17  -5.73  -3.55  -564.612835    2      1      
iter:  86  12:29:11  -6.58  -3.56  -564.611888    2      1      
iter:  87  12:32:04  -6.30  -3.70  -564.611517    2      1      
iter:  88  12:34:57  -6.10  -3.66  -564.613382    2      1      
iter:  89  12:37:51  -5.91  -3.56  -564.612674    2      1      
iter:  90  12:40:44  -5.88  -3.49  -564.613424    2      1      
iter:  91  12:43:37  -5.53  -3.62  -564.612386    2      1      
iter:  92  12:46:30  -5.84  -3.46  -564.611398    3      1      
iter:  93  12:49:22  -6.50  -3.79  -564.611708    2      1      
iter:  94  12:52:15  -6.56  -3.79  -564.611237    2      1      
iter:  95  12:55:08  -6.34  -3.81  -564.612606    2      1      
iter:  96  12:58:00  -6.37  -3.66  -564.611310    2      1      
iter:  97  13:00:53  -5.93  -3.77  -564.614150    2      1      
iter:  98  13:03:47  -5.88  -3.62  -564.611858    2      1      
iter:  99  13:06:41  -6.29  -3.79  -564.611573    2      1      
iter: 100  13:09:36  -6.55  -3.83  -564.611734    2      1      
iter: 101  13:12:31  -6.60  -3.94  -564.611475    2      1      
iter: 102  13:15:25  -6.85  -3.77  -564.611822    2      1      
iter: 103  13:18:19  -6.77  -4.00  -564.611289    2      1      
iter: 104  13:21:13  -6.25  -3.90  -564.612197    2      1      
iter: 105  13:24:09  -6.41  -3.79  -564.612033    2      1      
iter: 106  13:27:06  -6.56  -3.92  -564.611885    2      1      
iter: 107  13:30:03  -6.51  -4.01  -564.612823    2      1      
iter: 108  13:32:59  -6.76  -3.78  -564.611570    2      1      
iter: 109  13:35:55  -7.35  -4.11  -564.611803    2      1      
iter: 110  13:38:52  -6.74  -4.11  -564.611585    2      1      
iter: 111  13:41:48  -6.86  -3.95  -564.611636    2      1      
iter: 112  13:44:44  -6.90  -4.10  -564.611555    2      1      
iter: 113  13:47:41  -6.64  -4.05  -564.611472    2      1      
iter: 114  13:50:37  -6.64  -3.90  -564.612127    2      1      
iter: 115  13:53:32  -7.21  -4.05  -564.611724    2      1      
iter: 116  13:56:29  -7.15  -4.21  -564.611989    2      1      
iter: 117  13:59:25  -7.27  -4.08  -564.611792    2      1      
iter: 118  14:02:20  -7.41  -4.25  -564.611963    2      1      

Converged after 118 iterations.

Dipole moment: (-45.163800, -26.978651, 0.116596) |e|*Ang

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

Kinetic:       +347.394124
Potential:     -470.880038
External:        +0.000000
XC:            -467.541602
Entropy (-ST):   -2.955386
Local:          +27.893245
--------------------------
Free energy:   -566.089656
Extrapolated:  -564.611963

Fermi level: -5.91220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96226    0.13835
  0   328     -5.91457    0.11242
  0   329     -5.91000    0.10989
  0   330     -5.90233    0.10563

  1   327     -5.96646    0.28107
  1   328     -5.95148    0.26531
  1   329     -5.94618    0.25961
  1   330     -5.92933    0.24121



Forces in eV/Ang:
  0 O    -0.00000    0.00661    1.72199
  1 Mn    0.00000   -0.04468   -2.46946
  2 Mn    0.00000    0.00004    2.77073
  3 O    -0.91963   -0.00191   -1.02059
  4 O     0.91963   -0.00191   -1.02059
  5 O     0.00000   -0.00416    0.35186
  6 O     0.00000   -0.03429   -0.70294
  7 Mn   -0.00000    0.16661    0.24959
  8 Mn   -0.00000    0.01658   -0.64907
  9 O     0.02686   -0.05171   -0.01770
 10 O    -0.02686   -0.05171   -0.01770
 11 O    -0.00000    0.18575    0.33302
 12 O    -0.00000    0.02615   -0.03070
 13 Mn    0.00000   -0.04066   -0.00360
 14 Mn   -0.00000    0.01602    0.01473
 15 O    -0.00576    0.00312   -0.00253
 16 O     0.00576    0.00312   -0.00253
 17 O    -0.00000    0.03561    0.03114
 18 O    -0.00000    0.01489    0.00321
 19 Mn   -0.00000    0.02388    0.05558
 20 Mn   -0.00000    0.00922   -0.39039
 21 O    -0.02942    0.13870    0.13270
 22 O     0.02942    0.13870    0.13270
 23 O    -0.00000    0.01015   -0.04259
 24 O     0.00000   -0.01307    1.68540
 25 Mn   -0.00000    0.02740   -2.50054
 26 Mn    0.00000   -0.00090    2.76520
 27 O    -0.92418   -0.00031   -1.02104
 28 O     0.92418   -0.00031   -1.02104
 29 O    -0.00000    0.00877    0.40266
 30 O    -0.00000    0.04786   -0.69236
 31 Mn    0.00000   -0.01138    0.30053
 32 Mn    0.00000   -0.09101   -0.31261
 33 O     0.02744    0.01673   -0.04686
 34 O    -0.02744    0.01673   -0.04686
 35 O     0.00000   -0.27557    0.31898
 36 O     0.00000    0.00010    0.04512
 37 Mn   -0.00000    0.03740   -0.04856
 38 Mn   -0.00000    0.01415    0.01045
 39 O    -0.02643   -0.00710    0.01096
 40 O     0.02643   -0.00710    0.01096
 41 O     0.00000   -0.00731   -0.00528
 42 O     0.00000   -0.02115    0.00762
 43 Mn    0.00000   -0.02150    0.01663
 44 Mn   -0.00000    0.10309    0.09322
 45 O    -0.02379   -0.18275   -0.02754
 46 O     0.02379   -0.18275   -0.02754
 47 O    -0.00000    0.05985    0.02795
 48 O    -0.00000    0.00986    1.66255
 49 Mn   -0.00000    0.01132   -2.40130
 50 Mn   -0.00000    0.00080    2.74269
 51 O    -0.91901    0.00216   -1.01898
 52 O     0.91901    0.00216   -1.01898
 53 O    -0.00000    0.00648    0.46859
 54 O     0.00000   -0.01224   -0.63220
 55 Mn    0.00000   -0.15623    0.23870
 56 Mn   -0.00000    0.04052   -0.09257
 57 O    -0.02407    0.03540    0.04238
 58 O     0.02407    0.03540    0.04238
 59 O    -0.00000    0.07839    0.35150
 60 O     0.00000   -0.02687    0.03467
 61 Mn    0.00000   -0.00811   -0.04532
 62 Mn    0.00000   -0.01201   -0.00448
 63 O     0.00419   -0.00581    0.00774
 64 O    -0.00419   -0.00581    0.00774
 65 O    -0.00000    0.01238   -0.03182
 66 O    -0.00000    0.01703   -0.01892
 67 Mn    0.00000   -0.00304    0.03504
 68 Mn    0.00000   -0.08124    0.08707
 69 O     0.01206    0.00295   -0.02433
 70 O    -0.01206    0.00295   -0.02433
 71 O     0.00000   -0.01982   -0.07748
 72 N     0.00000   -4.89490    0.32837
 73 N    -0.00000    4.82924    0.03163

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.450203   23.825858    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.553226   23.788526    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:10:41  -2.34   +inf  -565.769868    37     1      
iter:   2  15:13:37  -1.61  -2.15  -595.327384    37     1      
iter:   3  15:16:33  -2.01  -1.63  -572.350616    37     1      
iter:   4  15:19:30  -2.43  -1.81  -566.727665    4      1      
iter:   5  15:22:25  -2.83  -2.02  -564.912197    2      1      
iter:   6  15:25:22  -3.09  -2.52  -564.794198    3      1      
iter:   7  15:28:18  -3.39  -2.80  -564.741953    3      1      
iter:   8  15:31:14  -3.52  -3.01  -564.809243    3      1      
iter:   9  15:34:10  -3.67  -2.70  -564.738607    3      1      
iter:  10  15:37:06  -3.93  -2.94  -564.769459    3      1      
iter:  11  15:40:02  -3.80  -2.84  -564.863215    3      1      
iter:  12  15:42:58  -3.73  -2.60  -564.932909    3      1      
iter:  13  15:45:55  -3.99  -2.48  -564.800530    3      1      
iter:  14  15:48:51  -3.80  -2.71  -564.762511    3      1      
iter:  15  15:51:48  -3.98  -2.84  -564.748996    3      1      
iter:  16  15:54:44  -3.84  -2.81  -564.792905    3      1      
iter:  17  15:57:39  -3.74  -2.66  -564.766247    3      1      
iter:  18  16:00:35  -3.64  -2.79  -564.849576    3      1      
iter:  19  16:03:31  -3.86  -2.69  -564.710587    3      1      
iter:  20  16:06:26  -4.10  -3.03  -564.743510    3      1      
iter:  21  16:09:21  -4.51  -2.82  -564.699778    3      1      
iter:  22  16:12:17  -4.56  -3.23  -564.721759    3      1      
iter:  23  16:15:13  -4.86  -2.89  -564.702868    2      1      
iter:  24  16:18:09  -4.51  -3.17  -564.706903    3      1      
iter:  25  16:21:05  -4.47  -3.04  -564.703907    3      1      
iter:  26  16:24:01  -4.47  -3.13  -564.710663    2      1      
iter:  27  16:26:57  -4.43  -3.06  -564.706624    2      1      
iter:  28  16:29:53  -3.97  -2.99  -564.890867    3      1      
iter:  29  16:32:49  -4.09  -2.52  -564.695372    3      1      
iter:  30  16:35:46  -4.82  -3.18  -564.691708    3      1      
iter:  31  16:38:43  -4.62  -3.33  -564.694244    3      1      
iter:  32  16:41:40  -4.72  -3.18  -564.695730    3      1      
iter:  33  16:44:36  -4.60  -3.17  -564.690419    3      1      
iter:  34  16:47:32  -4.66  -3.39  -564.687152    3      1      
iter:  35  16:50:28  -4.10  -3.32  -564.904407    2      1      
iter:  36  16:53:24  -4.19  -2.50  -564.684869    2      1      
iter:  37  16:56:20  -4.98  -3.62  -564.685671    2      1      
iter:  38  16:59:16  -5.29  -3.76  -564.684853    3      1      
iter:  39  17:02:12  -5.63  -3.77  -564.684534    3      1      
iter:  40  17:05:08  -5.77  -3.81  -564.685083    2      1      
iter:  41  17:08:05  -5.35  -3.86  -564.686202    3      1      
iter:  42  17:11:01  -5.26  -3.37  -564.692999    3      1      
iter:  43  17:13:58  -5.31  -3.26  -564.684829    3      1      
iter:  44  17:16:55  -5.42  -3.71  -564.686862    3      1      
iter:  45  17:19:51  -5.48  -3.52  -564.685750    3      1      
iter:  46  17:22:47  -5.82  -3.70  -564.684830    2      1      
iter:  47  17:25:44  -6.04  -3.87  -564.685277    3      1      
iter:  48  17:28:40  -5.29  -3.85  -564.695073    3      1      
iter:  49  17:31:36  -5.38  -3.07  -564.684399    2      1      
iter:  50  17:34:33  -5.82  -4.01  -564.684569    2      1      
iter:  51  17:37:28  -5.94  -3.85  -564.684363    2      1      
iter:  52  17:40:24  -6.03  -3.91  -564.684685    2      1      
iter:  53  17:43:19  -6.38  -4.02  -564.684237    2      1      
iter:  54  17:46:13  -6.01  -4.22  -564.685348    3      1      
iter:  55  17:49:08  -5.89  -3.85  -564.684025    3      1      
iter:  56  17:52:05  -6.19  -3.68  -564.684216    3      1      
iter:  57  17:55:01  -6.38  -4.21  -564.684265    2      1      
iter:  58  17:57:57  -6.56  -4.15  -564.684017    2      1      
iter:  59  18:00:53  -6.87  -4.30  -564.684170    2      1      
iter:  60  18:03:50  -7.17  -4.59  -564.684086    2      1      
iter:  61  18:06:46  -6.81  -4.51  -564.685015    2      1      
iter:  62  18:09:41  -6.98  -3.95  -564.684287    2      1      
iter:  63  18:12:36  -7.06  -4.42  -564.684246    2      1      
iter:  64  18:15:30  -7.15  -4.37  -564.684310    2      1      
iter:  65  18:18:26  -7.12  -4.55  -564.684229    2      1      
iter:  66  18:21:22  -7.45  -4.39  -564.684310    2      1      

Converged after 66 iterations.

Dipole moment: (-45.164112, -26.981194, 0.117195) |e|*Ang

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

Kinetic:       +341.779985
Potential:     -466.271959
External:        +0.000000
XC:            -466.552522
Entropy (-ST):   -2.955681
Local:          +27.838027
--------------------------
Free energy:   -566.162150
Extrapolated:  -564.684310

Fermi level: -5.91164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96203    0.13853
  0   328     -5.91355    0.11217
  0   329     -5.90930    0.10981
  0   330     -5.90145    0.10545

  1   327     -5.96553    0.28069
  1   328     -5.95072    0.26509
  1   329     -5.94594    0.25997
  1   330     -5.92876    0.24120



Forces in eV/Ang:
  0 O    -0.00000    0.00675    1.72460
  1 Mn    0.00000   -0.04458   -2.46797
  2 Mn    0.00000   -0.00035    2.77278
  3 O    -0.91785   -0.00217   -1.01832
  4 O     0.91785   -0.00217   -1.01832
  5 O     0.00000   -0.00406    0.35000
  6 O     0.00000   -0.03433   -0.70365
  7 Mn   -0.00000    0.16612    0.24961
  8 Mn   -0.00000    0.01667   -0.64807
  9 O     0.02733   -0.05194   -0.01744
 10 O    -0.02733   -0.05194   -0.01744
 11 O    -0.00000    0.18545    0.33475
 12 O    -0.00000    0.02587   -0.02984
 13 Mn    0.00000   -0.03921   -0.00306
 14 Mn   -0.00000    0.01514    0.01763
 15 O    -0.00621    0.00124   -0.00220
 16 O     0.00621    0.00124   -0.00220
 17 O    -0.00000    0.03614    0.03074
 18 O    -0.00000    0.01421    0.00308
 19 Mn   -0.00000    0.02418    0.05570
 20 Mn   -0.00000    0.01128   -0.38822
 21 O    -0.02717    0.13748    0.12776
 22 O     0.02717    0.13748    0.12776
 23 O    -0.00000    0.00757   -0.04655
 24 O     0.00000   -0.01327    1.68804
 25 Mn   -0.00000    0.02733   -2.49929
 26 Mn    0.00000   -0.00045    2.76730
 27 O    -0.92223   -0.00031   -1.01870
 28 O     0.92223   -0.00031   -1.01870
 29 O    -0.00000    0.00870    0.40096
 30 O    -0.00000    0.04798   -0.69302
 31 Mn    0.00000   -0.01109    0.30029
 32 Mn    0.00000   -0.09052   -0.31193
 33 O     0.02778    0.01700   -0.04667
 34 O    -0.02778    0.01700   -0.04667
 35 O     0.00000   -0.27510    0.32063
 36 O     0.00000    0.00049    0.04618
 37 Mn   -0.00000    0.03665   -0.04852
 38 Mn   -0.00000    0.01374    0.01330
 39 O    -0.02699   -0.00712    0.01144
 40 O     0.02699   -0.00712    0.01144
 41 O     0.00000   -0.00759   -0.00586
 42 O     0.00000   -0.02045    0.00766
 43 Mn    0.00000   -0.02141    0.01899
 44 Mn   -0.00000    0.10002    0.09627
 45 O    -0.02036   -0.18252   -0.03779
 46 O     0.02036   -0.18252   -0.03779
 47 O    -0.00000    0.06243    0.02397
 48 O    -0.00000    0.00992    1.66523
 49 Mn   -0.00000    0.01129   -2.39957
 50 Mn   -0.00000    0.00075    2.74490
 51 O    -0.91723    0.00241   -1.01668
 52 O     0.91723    0.00241   -1.01668
 53 O    -0.00000    0.00646    0.46676
 54 O     0.00000   -0.01233   -0.63322
 55 Mn    0.00000   -0.15601    0.23883
 56 Mn   -0.00000    0.03998   -0.09194
 57 O    -0.02358    0.03536    0.04265
 58 O     0.02358    0.03536    0.04265
 59 O    -0.00000    0.07828    0.35324
 60 O     0.00000   -0.02706    0.03561
 61 Mn    0.00000   -0.00817   -0.04658
 62 Mn    0.00000   -0.00925   -0.00326
 63 O     0.00345   -0.00457    0.00811
 64 O    -0.00345   -0.00457    0.00811
 65 O    -0.00000    0.01238   -0.03110
 66 O    -0.00000    0.01689   -0.01951
 67 Mn    0.00000   -0.00318    0.03549
 68 Mn    0.00000   -0.08057    0.08148
 69 O     0.01435    0.00420   -0.02875
 70 O    -0.01435    0.00420   -0.02875
 71 O     0.00000   -0.01979   -0.08127
 72 N     0.00000   -0.07487    0.18915
 73 N    -0.00000    0.11803    0.20400

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.444591   23.825630    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.556689   23.789022    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:52:24  -3.26   +inf  -565.374533    3      1      
iter:   2  20:55:19  -1.59  -2.27  -641.911426    35     1      
iter:   3  20:58:14  -2.18  -1.30  -573.717639    3      1      
iter:   4  21:01:10  -2.30  -1.79  -565.336225    4      1      
iter:   5  21:04:05  -2.54  -2.29  -564.754642    3      1      
iter:   6  21:06:59  -2.96  -2.74  -564.711976    3      1      
iter:   7  21:09:54  -3.17  -2.95  -564.693626    3      1      
iter:   8  21:12:48  -3.46  -3.13  -564.685776    2      1      
iter:   9  21:15:43  -3.74  -3.42  -564.690379    3      1      
iter:  10  21:18:38  -3.95  -3.26  -564.686350    2      1      
iter:  11  21:21:33  -4.21  -3.31  -564.716440    2      1      
iter:  12  21:24:29  -4.13  -2.98  -564.687507    2      1      
iter:  13  21:27:25  -4.34  -3.31  -564.689903    3      1      
iter:  14  21:30:20  -4.50  -3.25  -564.692605    2      1      
iter:  15  21:33:16  -4.39  -3.13  -564.691590    2      1      
iter:  16  21:36:12  -4.67  -3.16  -564.684037    2      1      
iter:  17  21:39:07  -5.08  -3.51  -564.683677    3      1      
iter:  18  21:42:02  -5.26  -3.36  -564.684069    3      1      
iter:  19  21:44:58  -4.74  -3.47  -564.687920    3      1      
iter:  20  21:47:53  -4.56  -3.26  -564.724480    3      1      
iter:  21  21:50:49  -4.65  -2.89  -564.680110    3      1      
iter:  22  21:53:45  -4.93  -3.73  -564.682578    3      1      
iter:  23  21:56:41  -5.43  -3.48  -564.681634    3      1      
iter:  24  21:59:36  -5.93  -3.77  -564.679907    2      1      
iter:  25  22:02:31  -6.19  -4.07  -564.680221    2      1      
iter:  26  22:05:27  -6.10  -4.01  -564.679941    2      1      
iter:  27  22:08:22  -6.08  -3.81  -564.682243    3      1      
iter:  28  22:11:17  -5.74  -3.60  -564.679754    3      1      
iter:  29  22:14:13  -5.68  -3.93  -564.679618    2      1      
iter:  30  22:17:10  -5.85  -3.90  -564.680674    2      1      
iter:  31  22:20:06  -6.17  -3.79  -564.679995    2      1      
iter:  32  22:23:02  -6.53  -4.17  -564.680278    2      1      
iter:  33  22:25:58  -6.56  -4.07  -564.679643    2      1      
iter:  34  22:28:53  -6.67  -3.90  -564.679901    2      1      
iter:  35  22:31:47  -6.55  -4.19  -564.679871    2      1      
iter:  36  22:34:42  -5.90  -4.15  -564.680094    3      1      
iter:  37  22:37:37  -5.94  -3.64  -564.679612    3      1      
iter:  38  22:40:31  -6.41  -4.23  -564.679465    2      1      
iter:  39  22:43:28  -6.44  -4.08  -564.680771    2      1      
iter:  40  22:46:23  -6.71  -3.84  -564.679657    2      1      
iter:  41  22:49:20  -7.21  -4.48  -564.679647    2      1      
iter:  42  22:52:16  -7.04  -4.61  -564.679760    2      1      
iter:  43  22:55:12  -6.99  -4.30  -564.679649    2      1      
iter:  44  22:58:07  -6.86  -4.37  -564.679745    2      1      
iter:  45  23:01:02  -6.64  -4.39  -564.679367    2      1      
iter:  46  23:03:57  -6.57  -3.76  -564.679747    2      1      
iter:  47  23:06:52  -7.13  -4.30  -564.679629    2      1      
iter:  48  23:09:46  -7.52  -4.62  -564.679581    2      1      

Converged after 48 iterations.

Dipole moment: (-45.164218, -26.982511, 0.120169) |e|*Ang

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

Kinetic:       +340.270019
Potential:     -465.055761
External:        +0.000000
XC:            -466.252866
Entropy (-ST):   -2.955929
Local:          +27.836992
--------------------------
Free energy:   -566.157545
Extrapolated:  -564.679581

Fermi level: -5.90825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95906    0.13875
  0   328     -5.90973    0.11193
  0   329     -5.90570    0.10970
  0   330     -5.89756    0.10518

  1   327     -5.96158    0.28011
  1   328     -5.94697    0.26472
  1   329     -5.94275    0.26018
  1   330     -5.92558    0.24143



Forces in eV/Ang:
  0 O    -0.00000    0.00656    1.72469
  1 Mn    0.00000   -0.04438   -2.46327
  2 Mn    0.00000    0.00005    2.77192
  3 O    -0.91753   -0.00167   -1.01782
  4 O     0.91753   -0.00167   -1.01782
  5 O     0.00000   -0.00412    0.35129
  6 O     0.00000   -0.03418   -0.70195
  7 Mn   -0.00000    0.16663    0.24980
  8 Mn   -0.00000    0.01680   -0.64759
  9 O     0.02690   -0.05153   -0.01687
 10 O    -0.02690   -0.05153   -0.01687
 11 O    -0.00000    0.18560    0.33487
 12 O    -0.00000    0.02600   -0.02935
 13 Mn    0.00000   -0.03768   -0.00328
 14 Mn   -0.00000    0.01622    0.01892
 15 O    -0.00553    0.00141   -0.00215
 16 O     0.00553    0.00141   -0.00215
 17 O    -0.00000    0.03652    0.03009
 18 O    -0.00000    0.01427    0.00208
 19 Mn   -0.00000    0.02502    0.06050
 20 Mn   -0.00000    0.01051   -0.38825
 21 O    -0.02890    0.13826    0.13420
 22 O     0.02890    0.13826    0.13420
 23 O    -0.00000    0.01040   -0.03684
 24 O     0.00000   -0.01345    1.68830
 25 Mn   -0.00000    0.02707   -2.49435
 26 Mn    0.00000   -0.00119    2.76626
 27 O    -0.92204   -0.00059   -1.01826
 28 O     0.92204   -0.00059   -1.01826
 29 O    -0.00000    0.00848    0.40234
 30 O    -0.00000    0.04774   -0.69110
 31 Mn    0.00000   -0.01134    0.30064
 32 Mn    0.00000   -0.09099   -0.31129
 33 O     0.02738    0.01675   -0.04608
 34 O    -0.02738    0.01675   -0.04608
 35 O     0.00000   -0.27534    0.32083
 36 O     0.00000    0.00088    0.04720
 37 Mn   -0.00000    0.03646   -0.04879
 38 Mn   -0.00000    0.01192    0.01471
 39 O    -0.02694   -0.00690    0.01132
 40 O     0.02694   -0.00690    0.01132
 41 O     0.00000   -0.00747   -0.00568
 42 O     0.00000   -0.02055    0.00651
 43 Mn    0.00000   -0.02145    0.02581
 44 Mn   -0.00000    0.10000    0.09515
 45 O    -0.02376   -0.18125   -0.02650
 46 O     0.02376   -0.18125   -0.02650
 47 O    -0.00000    0.05980    0.03446
 48 O    -0.00000    0.01031    1.66547
 49 Mn   -0.00000    0.01136   -2.39411
 50 Mn   -0.00000    0.00107    2.74368
 51 O    -0.91694    0.00218   -1.01619
 52 O     0.91694    0.00218   -1.01619
 53 O    -0.00000    0.00672    0.46823
 54 O     0.00000   -0.01221   -0.63108
 55 Mn    0.00000   -0.15627    0.23900
 56 Mn   -0.00000    0.04021   -0.09112
 57 O    -0.02404    0.03521    0.04331
 58 O     0.02404    0.03521    0.04331
 59 O    -0.00000    0.07836    0.35333
 60 O     0.00000   -0.02759    0.03686
 61 Mn    0.00000   -0.00971   -0.04900
 62 Mn    0.00000   -0.00830   -0.00258
 63 O     0.00401   -0.00493    0.00833
 64 O    -0.00401   -0.00493    0.00833
 65 O    -0.00000    0.01230   -0.03025
 66 O    -0.00000    0.01670   -0.01961
 67 Mn    0.00000   -0.00392    0.04055
 68 Mn    0.00000   -0.08016    0.08214
 69 O     0.01208    0.00230   -0.02160
 70 O    -0.01208    0.00230   -0.02160
 71 O     0.00000   -0.02016   -0.07358
 72 N    -0.00000    1.10666    0.16856
 73 N     0.00000   -1.07926    0.26156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.447875   23.825357    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.552634   23.789301    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:44:03  -3.46   +inf  -565.000047    4      1      
iter:   2  02:46:59  -1.98  -2.47  -589.851057    32     1      
iter:   3  02:49:55  -2.43  -1.53  -567.088032    4      1      
iter:   4  02:52:50  -2.77  -1.99  -565.099212    4      1      
iter:   5  02:55:45  -3.10  -2.43  -564.706468    3      1      
iter:   6  02:58:40  -3.56  -3.08  -564.705765    2      1      
iter:   7  03:01:35  -4.02  -2.99  -564.692731    3      1      
iter:   8  03:04:31  -4.25  -3.44  -564.689589    3      1      
iter:   9  03:07:26  -4.56  -3.53  -564.694616    3      1      
iter:  10  03:10:21  -4.63  -3.27  -564.688962    3      1      
iter:  11  03:13:17  -4.86  -3.74  -564.694341    3      1      
iter:  12  03:16:13  -4.75  -3.24  -564.695200    3      1      
iter:  13  03:19:08  -4.89  -3.11  -564.691789    3      1      
iter:  14  03:22:04  -5.10  -3.37  -564.690924    2      1      
iter:  15  03:25:00  -5.22  -3.43  -564.688800    3      1      
iter:  16  03:27:56  -5.63  -3.55  -564.688841    3      1      
iter:  17  03:30:52  -5.55  -3.48  -564.687912    3      1      
iter:  18  03:33:48  -5.03  -3.72  -564.691859    3      1      
iter:  19  03:36:42  -5.16  -3.23  -564.689783    2      1      
iter:  20  03:39:37  -5.68  -3.42  -564.688241    2      1      
iter:  21  03:42:32  -5.58  -3.50  -564.689722    3      1      
iter:  22  03:45:28  -5.54  -3.43  -564.687685    3      1      
iter:  23  03:48:23  -5.49  -3.65  -564.690359    3      1      
iter:  24  03:51:20  -5.27  -3.41  -564.689400    2      1      
iter:  25  03:54:15  -4.79  -3.38  -564.705597    3      1      
iter:  26  03:57:11  -4.67  -2.99  -564.688014    3      1      
iter:  27  04:00:06  -5.01  -3.65  -564.686495    2      1      
iter:  28  04:03:02  -5.46  -3.62  -564.686568    3      1      
iter:  29  04:05:59  -5.98  -3.62  -564.685751    2      1      
iter:  30  04:08:55  -6.61  -3.75  -564.685657    2      1      
iter:  31  04:11:52  -5.72  -3.81  -564.685708    3      1      
iter:  32  04:14:48  -5.70  -3.48  -564.686692    2      1      
iter:  33  04:17:42  -5.95  -3.59  -564.685466    2      1      
iter:  34  04:20:37  -4.94  -3.76  -564.700424    3      1      
iter:  35  04:23:32  -4.97  -3.15  -564.685584    3      1      
iter:  36  04:26:27  -5.58  -3.81  -564.685441    2      1      
iter:  37  04:29:22  -5.97  -3.76  -564.685373    3      1      
iter:  38  04:32:19  -5.55  -3.85  -564.685234    2      1      
iter:  39  04:35:14  -5.71  -3.45  -564.684454    2      1      
iter:  40  04:38:10  -5.69  -4.06  -564.684238    2      1      
iter:  41  04:41:06  -6.27  -3.93  -564.684470    2      1      
iter:  42  04:44:01  -6.19  -4.13  -564.684519    2      1      
iter:  43  04:46:56  -6.47  -3.96  -564.684339    2      1      
iter:  44  04:49:51  -6.83  -4.23  -564.684473    2      1      
iter:  45  04:52:46  -7.22  -4.29  -564.684229    2      1      
iter:  46  04:55:41  -7.07  -4.51  -564.684516    2      1      
iter:  47  04:58:37  -7.03  -4.23  -564.684124    2      1      
iter:  48  05:01:33  -7.02  -4.35  -564.684097    2      1      
iter:  49  05:04:29  -6.72  -4.36  -564.684298    2      1      
iter:  50  05:07:25  -6.73  -4.19  -564.684098    2      1      
iter:  51  05:10:20  -7.13  -4.33  -564.684378    2      1      
iter:  52  05:13:16  -7.36  -4.46  -564.684083    2      1      
iter:  53  05:16:11  -7.40  -4.35  -564.684355    2      1      

Converged after 53 iterations.

Dipole moment: (-45.164261, -26.978882, 0.110717) |e|*Ang

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

Kinetic:       +341.473297
Potential:     -466.016234
External:        +0.000000
XC:            -466.505624
Entropy (-ST):   -2.955600
Local:          +27.842006
--------------------------
Free energy:   -566.162155
Extrapolated:  -564.684355

Fermi level: -5.91729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96775    0.13856
  0   328     -5.91923    0.11219
  0   329     -5.91497    0.10982
  0   330     -5.90711    0.10546

  1   327     -5.97121    0.28072
  1   328     -5.95632    0.26505
  1   329     -5.95143    0.25979
  1   330     -5.93445    0.24125



Forces in eV/Ang:
  0 O    -0.00000    0.00504    1.72488
  1 Mn    0.00000   -0.04581   -2.46847
  2 Mn    0.00000   -0.00137    2.77308
  3 O    -0.91787   -0.00263   -1.01843
  4 O     0.91787   -0.00263   -1.01843
  5 O     0.00000   -0.00513    0.35043
  6 O     0.00000   -0.03461   -0.70294
  7 Mn   -0.00000    0.16576    0.24946
  8 Mn   -0.00000    0.01547   -0.64826
  9 O     0.02682   -0.05227   -0.01755
 10 O    -0.02682   -0.05227   -0.01755
 11 O    -0.00000    0.18535    0.33386
 12 O    -0.00000    0.02594   -0.03049
 13 Mn    0.00000   -0.03922   -0.00352
 14 Mn   -0.00000    0.01564    0.01705
 15 O    -0.00570    0.00210   -0.00269
 16 O     0.00570    0.00210   -0.00269
 17 O    -0.00000    0.03592    0.03098
 18 O    -0.00000    0.01392    0.00360
 19 Mn   -0.00000    0.02424    0.05359
 20 Mn   -0.00000    0.01057   -0.39813
 21 O    -0.02842    0.13802    0.13053
 22 O     0.02842    0.13802    0.13053
 23 O    -0.00000    0.00806   -0.05092
 24 O     0.00000   -0.01181    1.68847
 25 Mn   -0.00000    0.02700   -2.49657
 26 Mn   -0.00000    0.00013    2.76742
 27 O    -0.92254   -0.00058   -1.01900
 28 O     0.92254   -0.00058   -1.01900
 29 O    -0.00000    0.00958    0.40127
 30 O    -0.00000    0.04815   -0.69206
 31 Mn    0.00000   -0.01144    0.29995
 32 Mn    0.00000   -0.08993   -0.31189
 33 O     0.02730    0.01669   -0.04670
 34 O    -0.02730    0.01669   -0.04670
 35 O     0.00000   -0.27510    0.31978
 36 O     0.00000    0.00044    0.04584
 37 Mn   -0.00000    0.03672   -0.04873
 38 Mn   -0.00000    0.01346    0.01277
 39 O    -0.02665   -0.00705    0.01080
 40 O     0.02665   -0.00705    0.01080
 41 O     0.00000   -0.00731   -0.00575
 42 O     0.00000   -0.02017    0.00800
 43 Mn    0.00000   -0.02127    0.01361
 44 Mn   -0.00000    0.10016    0.08533
 45 O    -0.01994   -0.18252   -0.03905
 46 O     0.01994   -0.18252   -0.03905
 47 O    -0.00000    0.06203    0.01859
 48 O    -0.00000    0.01021    1.66515
 49 Mn   -0.00000    0.01283   -2.39950
 50 Mn   -0.00000    0.00119    2.74537
 51 O    -0.91726    0.00313   -1.01680
 52 O     0.91726    0.00313   -1.01680
 53 O    -0.00000    0.00665    0.46755
 54 O     0.00000   -0.01221   -0.63282
 55 Mn    0.00000   -0.15532    0.23854
 56 Mn   -0.00000    0.04049   -0.09197
 57 O    -0.02411    0.03600    0.04257
 58 O     0.02411    0.03600    0.04257
 59 O    -0.00000    0.07833    0.35231
 60 O     0.00000   -0.02701    0.03501
 61 Mn    0.00000   -0.00857   -0.04755
 62 Mn    0.00000   -0.00992   -0.00377
 63 O     0.00403   -0.00519    0.00772
 64 O    -0.00403   -0.00519    0.00772
 65 O    -0.00000    0.01241   -0.03137
 66 O    -0.00000    0.01694   -0.01878
 67 Mn    0.00000   -0.00342    0.03292
 68 Mn    0.00000   -0.08060    0.07976
 69 O     0.01302    0.00344   -0.02626
 70 O    -0.01302    0.00344   -0.02626
 71 O     0.00000   -0.01968   -0.08400
 72 N    -0.00000    0.16371    0.16117
 73 N     0.00000   -0.12635    0.18914

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.449108   23.824833    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.549667   23.789674    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:19:09  -3.29   +inf  -567.019191    4      1      
iter:   2  06:22:06  -0.63  -1.98  -794.259193    3      1      
iter:   3  06:25:00  -1.88  -1.08  -618.445913    3      1      
iter:   4  06:27:55  -1.76  -1.43  -572.782875    3      1      
iter:   5  06:30:50  -1.99  -1.79  -566.236785    3      1      
iter:   6  06:33:45  -2.23  -2.12  -564.971672    3      1      
iter:   7  06:36:40  -2.08  -2.52  -569.444886    3      1      
iter:   8  06:39:34  -2.67  -1.85  -565.080995    4      1      
iter:   9  06:42:29  -3.13  -2.38  -564.746532    3      1      
iter:  10  06:45:24  -3.46  -2.75  -564.742923    3      1      
iter:  11  06:48:19  -3.62  -2.84  -564.797940    3      1      
iter:  12  06:51:15  -3.76  -2.71  -564.716147    3      1      
iter:  13  06:54:11  -4.09  -3.01  -564.690360    3      1      
iter:  14  06:57:07  -4.33  -3.41  -564.695783    2      1      
iter:  15  07:00:03  -4.68  -3.16  -564.695550    2      1      
iter:  16  07:02:58  -4.83  -3.31  -564.693428    3      1      
iter:  17  07:05:54  -5.00  -3.33  -564.688037    3      1      
iter:  18  07:08:48  -4.92  -3.60  -564.694812    3      1      
iter:  19  07:11:42  -5.01  -3.27  -564.694923    3      1      
iter:  20  07:14:38  -5.24  -3.27  -564.691183    3      1      
iter:  21  07:17:32  -4.74  -3.32  -564.697935    2      1      
iter:  22  07:20:27  -4.84  -3.08  -564.688890    3      1      
iter:  23  07:23:23  -5.19  -3.60  -564.688122    3      1      
iter:  24  07:26:18  -4.94  -3.47  -564.686649    3      1      
iter:  25  07:29:13  -5.30  -3.48  -564.686839    3      1      
iter:  26  07:32:08  -5.93  -3.58  -564.685836    2      1      
iter:  27  07:35:03  -5.73  -3.78  -564.686208    2      1      
iter:  28  07:37:59  -6.12  -3.64  -564.685923    2      1      
iter:  29  07:40:55  -5.95  -3.74  -564.684881    2      1      
iter:  30  07:43:52  -5.71  -3.79  -564.684841    2      1      
iter:  31  07:46:48  -5.71  -3.80  -564.685905    2      1      
iter:  32  07:49:43  -5.95  -3.79  -564.686184    3      1      
iter:  33  07:52:39  -6.08  -3.62  -564.686759    2      1      
iter:  34  07:55:34  -6.25  -3.57  -564.685110    2      1      
iter:  35  07:58:29  -5.44  -3.78  -564.686505    2      1      
iter:  36  08:01:24  -5.55  -3.44  -564.684840    2      1      
iter:  37  08:04:19  -5.99  -3.81  -564.685466    2      1      
iter:  38  08:07:14  -5.48  -3.79  -564.687004    3      1      
iter:  39  08:10:10  -5.50  -3.43  -564.686019    3      1      
iter:  40  08:13:06  -6.25  -3.62  -564.685024    2      1      
iter:  41  08:16:01  -5.85  -3.77  -564.684368    2      1      
iter:  42  08:18:57  -6.01  -3.79  -564.685158    2      1      
iter:  43  08:21:51  -6.53  -3.77  -564.684587    2      1      
iter:  44  08:24:45  -6.17  -3.84  -564.683746    2      1      
iter:  45  08:27:36  -5.78  -3.97  -564.683961    2      1      
iter:  46  08:30:22  -5.96  -3.75  -564.684636    2      1      
iter:  47  08:33:10  -6.25  -4.00  -564.683813    2      1      
iter:  48  08:35:56  -6.41  -4.02  -564.683290    2      1      
iter:  49  08:38:45  -6.71  -4.13  -564.683533    2      1      
iter:  50  08:41:31  -6.36  -4.32  -564.685091    2      1      
iter:  51  08:44:17  -6.58  -3.72  -564.683855    2      1      
iter:  52  08:47:04  -7.09  -4.22  -564.683596    2      1      
iter:  53  08:49:49  -7.33  -4.35  -564.683676    2      1      
iter:  54  08:52:36  -7.42  -4.32  -564.683823    2      1      

Converged after 54 iterations.

Dipole moment: (-45.164618, -26.978492, 0.112221) |e|*Ang

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

Kinetic:       +342.312192
Potential:     -466.705912
External:        +0.000000
XC:            -466.653793
Entropy (-ST):   -2.955154
Local:          +27.841267
--------------------------
Free energy:   -566.161400
Extrapolated:  -564.683823

Fermi level: -5.91683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96711    0.13847
  0   328     -5.91895    0.11229
  0   329     -5.91462    0.10988
  0   330     -5.90691    0.10560

  1   327     -5.97119    0.28117
  1   328     -5.95597    0.26517
  1   329     -5.95079    0.25959
  1   330     -5.93369    0.24091



Forces in eV/Ang:
  0 O    -0.00000    0.00751    1.72577
  1 Mn    0.00000   -0.04399   -2.46977
  2 Mn   -0.00000    0.00070    2.77168
  3 O    -0.91732   -0.00128   -1.01906
  4 O     0.91732   -0.00128   -1.01906
  5 O     0.00000   -0.00369    0.34922
  6 O     0.00000   -0.03408   -0.70482
  7 Mn   -0.00000    0.16658    0.24941
  8 Mn   -0.00000    0.01658   -0.64840
  9 O     0.02656   -0.05165   -0.01785
 10 O    -0.02656   -0.05165   -0.01785
 11 O    -0.00000    0.18559    0.33471
 12 O    -0.00000    0.02623   -0.02987
 13 Mn    0.00000   -0.03941   -0.00345
 14 Mn   -0.00000    0.01577    0.01625
 15 O    -0.00580    0.00259   -0.00248
 16 O     0.00580    0.00259   -0.00248
 17 O    -0.00000    0.03639    0.03013
 18 O    -0.00000    0.01422    0.00590
 19 Mn   -0.00000    0.02291    0.04852
 20 Mn   -0.00000    0.01070   -0.39381
 21 O    -0.02984    0.13723    0.12807
 22 O     0.02984    0.13723    0.12807
 23 O    -0.00000    0.00818   -0.04894
 24 O     0.00000   -0.01406    1.68938
 25 Mn   -0.00000    0.02730   -2.50270
 26 Mn    0.00000   -0.00170    2.76619
 27 O    -0.92193   -0.00043   -1.01964
 28 O     0.92193   -0.00043   -1.01964
 29 O    -0.00000    0.00821    0.39996
 30 O    -0.00000    0.04771   -0.69399
 31 Mn    0.00000   -0.01139    0.30016
 32 Mn    0.00000   -0.09082   -0.31228
 33 O     0.02710    0.01674   -0.04709
 34 O    -0.02710    0.01674   -0.04709
 35 O     0.00000   -0.27542    0.32074
 36 O     0.00000    0.00014    0.04673
 37 Mn   -0.00000    0.03685   -0.04842
 38 Mn   -0.00000    0.01347    0.01183
 39 O    -0.02720   -0.00700    0.01125
 40 O     0.02720   -0.00700    0.01125
 41 O     0.00000   -0.00846   -0.00699
 42 O     0.00000   -0.02064    0.01025
 43 Mn    0.00000   -0.02108    0.00899
 44 Mn   -0.00000    0.10131    0.08757
 45 O    -0.02104   -0.18167   -0.04136
 46 O     0.02104   -0.18167   -0.04136
 47 O    -0.00000    0.06191    0.02068
 48 O    -0.00000    0.00995    1.66711
 49 Mn   -0.00000    0.01077   -2.40122
 50 Mn   -0.00000    0.00097    2.74323
 51 O    -0.91672    0.00166   -1.01745
 52 O     0.91672    0.00166   -1.01745
 53 O    -0.00000    0.00650    0.46599
 54 O     0.00000   -0.01225   -0.63342
 55 Mn    0.00000   -0.15617    0.23865
 56 Mn   -0.00000    0.04030   -0.09216
 57 O    -0.02436    0.03533    0.04232
 58 O     0.02436    0.03533    0.04232
 59 O    -0.00000    0.07847    0.35333
 60 O     0.00000   -0.02700    0.03610
 61 Mn    0.00000   -0.00873   -0.04693
 62 Mn    0.00000   -0.01030   -0.00451
 63 O     0.00417   -0.00553    0.00791
 64 O    -0.00417   -0.00553    0.00791
 65 O    -0.00000    0.01274   -0.03200
 66 O    -0.00000    0.01685   -0.01682
 67 Mn    0.00000   -0.00239    0.02768
 68 Mn    0.00000   -0.08156    0.08016
 69 O     0.01172    0.00334   -0.02842
 70 O    -0.01172    0.00334   -0.02842
 71 O     0.00000   -0.01966   -0.08947
 72 N     0.00000   -0.42593    0.18306
 73 N    -0.00000    0.47643    0.17437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.446188   23.824668    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.551760   23.789748    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:18:10  -3.01   +inf  -568.340838    3      1      
iter:   2  09:21:05  -0.43  -1.90  -881.233360    4      1      
iter:   3  09:24:00  -1.73  -1.01  -642.460645    35     1      
iter:   4  09:26:55  -1.68  -1.34  -581.063838    3      1      
iter:   5  09:29:50  -1.74  -1.69  -567.461377    4      1      
iter:   6  09:32:44  -1.92  -1.98  -564.854442    3      1      
iter:   7  09:35:39  -1.88  -2.65  -567.866749    3      1      
iter:   8  09:38:33  -2.44  -1.95  -565.256432    4      1      
iter:   9  09:41:27  -2.75  -2.27  -564.856320    3      1      
iter:  10  09:44:23  -3.08  -2.54  -564.788463    3      1      
iter:  11  09:47:18  -3.37  -2.62  -564.807480    2      1      
iter:  12  09:50:14  -3.57  -2.71  -564.712217    3      1      
iter:  13  09:53:09  -3.74  -3.04  -564.692452    3      1      
iter:  14  09:56:05  -4.02  -3.30  -564.697104    3      1      
iter:  15  09:59:00  -4.05  -3.18  -564.705239    3      1      
iter:  16  10:01:56  -4.33  -3.11  -564.700381    3      1      
iter:  17  10:04:51  -4.45  -3.19  -564.690522    3      1      
iter:  18  10:07:46  -4.73  -3.27  -564.687793    2      1      
iter:  19  10:10:40  -4.95  -3.61  -564.689187    3      1      
iter:  20  10:13:35  -5.24  -3.54  -564.688737    2      1      
iter:  21  10:16:31  -5.39  -3.59  -564.687593    3      1      
iter:  22  10:19:26  -5.12  -3.64  -564.688591    3      1      
iter:  23  10:22:23  -5.31  -3.49  -564.687648    3      1      
iter:  24  10:25:17  -5.32  -3.57  -564.686272    3      1      
iter:  25  10:28:11  -5.01  -3.68  -564.688717    3      1      
iter:  26  10:31:06  -5.13  -3.33  -564.686579    3      1      
iter:  27  10:34:00  -5.58  -3.60  -564.687201    2      1      
iter:  28  10:36:57  -6.12  -3.63  -564.685627    2      1      
iter:  29  10:39:54  -6.37  -3.85  -564.685375    2      1      
iter:  30  10:42:49  -6.38  -3.88  -564.685839    2      1      
iter:  31  10:45:44  -6.03  -3.91  -564.685183    2      1      
iter:  32  10:48:39  -5.95  -3.91  -564.686286    2      1      
iter:  33  10:51:34  -5.30  -3.67  -564.691407    2      1      
iter:  34  10:54:29  -5.34  -3.13  -564.685380    2      1      
iter:  35  10:57:24  -6.01  -3.90  -564.685075    2      1      
iter:  36  11:00:20  -6.40  -4.00  -564.684846    2      1      
iter:  37  11:03:14  -6.55  -4.01  -564.684779    2      1      
iter:  38  11:06:09  -6.65  -4.01  -564.684589    2      1      
iter:  39  11:09:04  -6.31  -4.12  -564.683966    2      1      
iter:  40  11:11:58  -6.38  -3.94  -564.684528    2      1      
iter:  41  11:14:52  -6.57  -4.08  -564.685190    2      1      
iter:  42  11:17:46  -6.76  -3.88  -564.684507    2      1      
iter:  43  11:20:40  -7.12  -4.15  -564.684410    2      1      
iter:  44  11:23:33  -7.41  -4.20  -564.684515    2      1      

Converged after 44 iterations.

Dipole moment: (-45.164677, -26.982504, 0.123791) |e|*Ang

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

Kinetic:       +341.733250
Potential:     -466.274692
External:        +0.000000
XC:            -466.499762
Entropy (-ST):   -2.954935
Local:          +27.834157
--------------------------
Free energy:   -566.161983
Extrapolated:  -564.684515

Fermi level: -5.90656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95682    0.13846
  0   328     -5.90862    0.11225
  0   329     -5.90415    0.10977
  0   330     -5.89635    0.10544

  1   327     -5.96048    0.28072
  1   328     -5.94568    0.26514
  1   329     -5.94075    0.25983
  1   330     -5.92349    0.24098



Forces in eV/Ang:
  0 O    -0.00000    0.00677    1.72493
  1 Mn    0.00000   -0.04448   -2.46842
  2 Mn    0.00000   -0.00007    2.76897
  3 O    -0.91805   -0.00185   -1.02050
  4 O     0.91805   -0.00185   -1.02050
  5 O     0.00000   -0.00428    0.34806
  6 O     0.00000   -0.03415   -0.70531
  7 Mn   -0.00000    0.16655    0.24962
  8 Mn   -0.00000    0.01610   -0.64895
  9 O     0.02745   -0.05195   -0.01814
 10 O    -0.02745   -0.05195   -0.01814
 11 O    -0.00000    0.18549    0.33581
 12 O    -0.00000    0.02627   -0.02847
 13 Mn    0.00000   -0.03915   -0.00361
 14 Mn   -0.00000    0.01688    0.01703
 15 O    -0.00624    0.00292   -0.00224
 16 O     0.00624    0.00292   -0.00224
 17 O    -0.00000    0.03731    0.03174
 18 O    -0.00000    0.01448    0.00622
 19 Mn   -0.00000    0.02220    0.05315
 20 Mn   -0.00000    0.00996   -0.38399
 21 O    -0.03193    0.13700    0.13359
 22 O     0.03193    0.13700    0.13359
 23 O    -0.00000    0.01048   -0.03402
 24 O     0.00000   -0.01344    1.68880
 25 Mn   -0.00000    0.02742   -2.49991
 26 Mn    0.00000   -0.00085    2.76346
 27 O    -0.92262   -0.00042   -1.02098
 28 O     0.92262   -0.00042   -1.02098
 29 O    -0.00000    0.00907    0.39893
 30 O    -0.00000    0.04772   -0.69441
 31 Mn    0.00000   -0.01153    0.30000
 32 Mn    0.00000   -0.09033   -0.31303
 33 O     0.02785    0.01673   -0.04746
 34 O    -0.02785    0.01673   -0.04746
 35 O     0.00000   -0.27545    0.32190
 36 O     0.00000   -0.00005    0.04881
 37 Mn   -0.00000    0.03661   -0.04839
 38 Mn   -0.00000    0.01169    0.01239
 39 O    -0.02818   -0.00698    0.01161
 40 O     0.02818   -0.00698    0.01161
 41 O     0.00000   -0.01005   -0.00506
 42 O     0.00000   -0.02093    0.01048
 43 Mn    0.00000   -0.02096    0.01675
 44 Mn   -0.00000    0.10234    0.09560
 45 O    -0.02510   -0.17998   -0.02884
 46 O     0.02510   -0.17998   -0.02884
 47 O    -0.00000    0.06000    0.03718
 48 O    -0.00000    0.01007    1.66620
 49 Mn   -0.00000    0.01113   -2.39987
 50 Mn   -0.00000    0.00091    2.74154
 51 O    -0.91750    0.00221   -1.01894
 52 O     0.91750    0.00221   -1.01894
 53 O    -0.00000    0.00615    0.46476
 54 O     0.00000   -0.01225   -0.63410
 55 Mn    0.00000   -0.15597    0.23889
 56 Mn   -0.00000    0.04031   -0.09289
 57 O    -0.02346    0.03567    0.04219
 58 O     0.02346    0.03567    0.04219
 59 O    -0.00000    0.07865    0.35432
 60 O     0.00000   -0.02701    0.03741
 61 Mn    0.00000   -0.00809   -0.04629
 62 Mn    0.00000   -0.00978   -0.00465
 63 O     0.00390   -0.00567    0.00835
 64 O    -0.00390   -0.00567    0.00835
 65 O    -0.00000    0.01331   -0.02899
 66 O    -0.00000    0.01644   -0.01556
 67 Mn    0.00000   -0.00157    0.03327
 68 Mn    0.00000   -0.08175    0.08378
 69 O     0.00906    0.00194   -0.02176
 70 O    -0.00906    0.00194   -0.02176
 71 O     0.00000   -0.02037   -0.08316
 72 N    -0.00000    0.20158    0.19167
 73 N     0.00000   -0.16271    0.21706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.446368   23.824228    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.549515   23.790187    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:02:00  -3.01   +inf  -568.844907    3      1      
iter:   2  12:04:56  -0.33  -1.88  -909.830681    4      1      
iter:   3  12:07:51  -1.67  -0.98  -651.491143    35     1      
iter:   4  12:10:47  -1.68  -1.31  -585.858395    3      1      
iter:   5  12:13:42  -1.71  -1.65  -567.821047    4      1      
iter:   6  12:16:38  -1.79  -1.99  -564.817065    3      1      
iter:   7  12:19:32  -1.93  -2.61  -568.505495    4      1      
iter:   8  12:22:26  -2.41  -1.88  -564.881136    3      1      
iter:   9  12:25:21  -2.67  -2.50  -564.901524    3      1      
iter:  10  12:28:16  -2.92  -2.50  -564.807981    3      1      
iter:  11  12:31:11  -3.28  -2.59  -565.097925    3      1      
iter:  12  12:34:08  -3.24  -2.43  -564.736123    3      1      
iter:  13  12:37:03  -3.59  -2.87  -564.694831    3      1      
iter:  14  12:39:59  -3.80  -3.29  -564.692840    3      1      
iter:  15  12:42:56  -3.98  -3.33  -564.698488    3      1      
iter:  16  12:45:52  -4.21  -3.23  -564.704944    3      1      
iter:  17  12:48:48  -4.11  -3.15  -564.699476    2      1      
iter:  18  12:51:44  -4.47  -3.07  -564.690219    3      1      
iter:  19  12:54:40  -4.74  -3.54  -564.697760    3      1      
iter:  20  12:57:34  -5.00  -3.20  -564.693008    2      1      
iter:  21  13:00:30  -5.11  -3.38  -564.693215    2      1      
iter:  22  13:03:25  -5.02  -3.36  -564.691765    3      1      
iter:  23  13:06:19  -4.64  -3.46  -564.689332    3      1      
iter:  24  13:09:15  -4.94  -3.21  -564.693810    3      1      
iter:  25  13:12:10  -4.79  -3.29  -564.695589    3      1      
iter:  26  13:15:05  -4.94  -3.21  -564.691551    3      1      
iter:  27  13:17:59  -5.68  -3.40  -564.690126    2      1      
iter:  28  13:20:55  -5.87  -3.46  -564.689133    2      1      
iter:  29  13:23:50  -5.42  -3.51  -564.689013    3      1      
iter:  30  13:26:46  -5.06  -3.41  -564.689508    3      1      
iter:  31  13:29:31  -5.07  -3.33  -564.688808    2      1      
iter:  32  13:32:17  -5.27  -3.51  -564.688891    2      1      
iter:  33  13:35:03  -5.68  -3.47  -564.686436    2      1      
iter:  34  13:37:51  -6.25  -3.69  -564.687015    2      1      
iter:  35  13:40:38  -6.71  -3.63  -564.686840    2      1      
iter:  36  13:43:24  -5.50  -3.67  -564.685238    2      1      
iter:  37  13:46:11  -5.58  -3.43  -564.686526    2      1      
iter:  38  13:48:57  -5.54  -3.74  -564.687225    2      1      
iter:  39  13:51:44  -6.03  -3.66  -564.687199    2      1      
iter:  40  13:54:29  -5.50  -3.59  -564.686988    2      1      
iter:  41  13:57:16  -5.56  -3.52  -564.686198    3      1      
iter:  42  14:00:03  -5.93  -3.71  -564.684472    2      1      
iter:  43  14:02:50  -5.92  -4.03  -564.684851    2      1      
iter:  44  14:05:36  -6.38  -3.82  -564.685258    2      1      
iter:  45  14:08:22  -5.84  -3.87  -564.684458    3      1      
iter:  46  14:11:06  -6.06  -3.65  -564.684351    2      1      
iter:  47  14:13:50  -6.04  -4.30  -564.683597    2      1      
iter:  48  14:16:34  -6.40  -3.83  -564.684020    2      1      
iter:  49  14:19:18  -7.10  -4.27  -564.684089    2      1      
iter:  50  14:22:03  -7.42  -4.51  -564.683982    2      1      

Converged after 50 iterations.

Dipole moment: (-45.164227, -26.979727, 0.113809) |e|*Ang

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

Kinetic:       +341.670597
Potential:     -466.168797
External:        +0.000000
XC:            -466.546859
Entropy (-ST):   -2.956076
Local:          +27.839115
--------------------------
Free energy:   -566.162020
Extrapolated:  -564.683982

Fermi level: -5.91470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96541    0.13869
  0   328     -5.91643    0.11207
  0   329     -5.91215    0.10969
  0   330     -5.90407    0.10521

  1   327     -5.96786    0.27994
  1   328     -5.95360    0.26490
  1   329     -5.94927    0.26025
  1   330     -5.93212    0.24153



Forces in eV/Ang:
  0 O    -0.00000    0.00525    1.72949
  1 Mn    0.00000   -0.04534   -2.46367
  2 Mn    0.00000   -0.00134    2.77114
  3 O    -0.91695   -0.00237   -1.01830
  4 O     0.91695   -0.00237   -1.01830
  5 O     0.00000   -0.00497    0.35002
  6 O     0.00000   -0.03460   -0.70401
  7 Mn   -0.00000    0.16632    0.24957
  8 Mn   -0.00000    0.01571   -0.64835
  9 O     0.02748   -0.05186   -0.01779
 10 O    -0.02748   -0.05186   -0.01779
 11 O    -0.00000    0.18544    0.33479
 12 O    -0.00000    0.02607   -0.02912
 13 Mn    0.00000   -0.03849   -0.00301
 14 Mn   -0.00000    0.01628    0.01867
 15 O    -0.00646    0.00185   -0.00199
 16 O     0.00646    0.00185   -0.00199
 17 O    -0.00000    0.03587    0.03318
 18 O    -0.00000    0.01432    0.00444
 19 Mn   -0.00000    0.02475    0.05829
 20 Mn   -0.00000    0.00850   -0.39637
 21 O    -0.03056    0.13817    0.13061
 22 O     0.03056    0.13817    0.13061
 23 O    -0.00000    0.00818   -0.04973
 24 O     0.00000   -0.01244    1.69316
 25 Mn   -0.00000    0.02675   -2.49229
 26 Mn    0.00000   -0.00026    2.76528
 27 O    -0.92157   -0.00093   -1.01885
 28 O     0.92157   -0.00093   -1.01885
 29 O    -0.00000    0.00915    0.40092
 30 O    -0.00000    0.04801   -0.69290
 31 Mn    0.00000   -0.01177    0.30020
 32 Mn    0.00000   -0.09058   -0.31188
 33 O     0.02793    0.01642   -0.04685
 34 O    -0.02793    0.01642   -0.04685
 35 O     0.00000   -0.27543    0.32079
 36 O     0.00000    0.00039    0.04765
 37 Mn   -0.00000    0.03665   -0.04809
 38 Mn   -0.00000    0.01235    0.01432
 39 O    -0.02726   -0.00720    0.01137
 40 O     0.02726   -0.00720    0.01137
 41 O     0.00000   -0.00740   -0.00414
 42 O     0.00000   -0.02074    0.00881
 43 Mn    0.00000   -0.02130    0.01835
 44 Mn   -0.00000    0.10159    0.08597
 45 O    -0.02288   -0.18154   -0.03648
 46 O     0.02288   -0.18154   -0.03648
 47 O    -0.00000    0.06205    0.02059
 48 O    -0.00000    0.01070    1.66988
 49 Mn   -0.00000    0.01266   -2.39374
 50 Mn   -0.00000    0.00152    2.74321
 51 O    -0.91652    0.00323   -1.01673
 52 O     0.91652    0.00323   -1.01673
 53 O    -0.00000    0.00695    0.46722
 54 O     0.00000   -0.01211   -0.63379
 55 Mn    0.00000   -0.15549    0.23868
 56 Mn   -0.00000    0.04088   -0.09188
 57 O    -0.02345    0.03587    0.04233
 58 O     0.02345    0.03587    0.04233
 59 O    -0.00000    0.07859    0.35313
 60 O     0.00000   -0.02711    0.03688
 61 Mn    0.00000   -0.00906   -0.04694
 62 Mn    0.00000   -0.00906   -0.00290
 63 O     0.00300   -0.00494    0.00851
 64 O    -0.00300   -0.00494    0.00851
 65 O    -0.00000    0.01249   -0.02978
 66 O    -0.00000    0.01660   -0.01706
 67 Mn    0.00000   -0.00368    0.03807
 68 Mn    0.00000   -0.07997    0.07932
 69 O     0.01042    0.00271   -0.02554
 70 O    -0.01042    0.00271   -0.02554
 71 O     0.00000   -0.01994   -0.08439
 72 N     0.00000   -0.08801    0.18337
 73 N    -0.00000    0.12928    0.19051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.444611   23.823639    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.548389   23.790730    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:28:19  -4.48   +inf  -564.704812    3      1      
iter:   2  14:31:15  -3.41  -3.09  -565.746001    3      1      
iter:   3  14:34:11  -3.52  -2.20  -564.918579    2      1      
iter:   4  14:37:08  -3.93  -2.51  -564.685887    3      1      
iter:   5  14:40:03  -4.60  -3.56  -564.685844    3      1      
iter:   6  14:42:59  -5.08  -3.71  -564.684763    3      1      
iter:   7  14:45:55  -5.41  -4.05  -564.684708    2      1      
iter:   8  14:48:50  -5.79  -4.08  -564.684285    2      1      
iter:   9  14:51:45  -5.86  -4.11  -564.684627    2      1      
iter:  10  14:54:40  -6.23  -4.33  -564.684444    2      1      
iter:  11  14:57:37  -6.00  -4.37  -564.683548    2      1      
iter:  12  15:00:34  -6.13  -3.78  -564.684069    2      1      
iter:  13  15:03:30  -6.46  -4.10  -564.684074    2      1      
iter:  14  15:06:26  -6.38  -4.31  -564.684845    2      1      
iter:  15  15:09:22  -6.57  -4.01  -564.684094    2      1      
iter:  16  15:12:18  -7.00  -4.46  -564.684072    2      1      
iter:  17  15:15:14  -6.92  -4.50  -564.684202    2      1      
iter:  18  15:18:10  -7.20  -4.52  -564.684061    2      1      
iter:  19  15:21:05  -7.36  -4.60  -564.684130    2      1      
iter:  20  15:24:00  -7.43  -4.72  -564.683953    2      1      

Converged after 20 iterations.

Dipole moment: (-45.164127, -26.981339, 0.116539) |e|*Ang

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

Kinetic:       +341.627875
Potential:     -466.138994
External:        +0.000000
XC:            -466.535124
Entropy (-ST):   -2.956152
Local:          +27.840365
--------------------------
Free energy:   -566.162030
Extrapolated:  -564.683953

Fermi level: -5.91082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96193    0.13890
  0   328     -5.91203    0.11178
  0   329     -5.90803    0.10956
  0   330     -5.89960    0.10488

  1   327     -5.96335    0.27928
  1   328     -5.94934    0.26450
  1   329     -5.94571    0.26059
  1   330     -5.92832    0.24162



Forces in eV/Ang:
  0 O    -0.00000    0.00605    1.72469
  1 Mn    0.00000   -0.04510   -2.46165
  2 Mn    0.00000   -0.00130    2.77251
  3 O    -0.91806   -0.00236   -1.01790
  4 O     0.91806   -0.00236   -1.01790
  5 O     0.00000   -0.00461    0.35117
  6 O     0.00000   -0.03447   -0.70090
  7 Mn   -0.00000    0.16645    0.25026
  8 Mn   -0.00000    0.01607   -0.64664
  9 O     0.02747   -0.05165   -0.01635
 10 O    -0.02747   -0.05165   -0.01635
 11 O    -0.00000    0.18526    0.33524
 12 O    -0.00000    0.02603   -0.02848
 13 Mn    0.00000   -0.03760   -0.00285
 14 Mn   -0.00000    0.01566    0.02077
 15 O    -0.00530    0.00069   -0.00114
 16 O     0.00530    0.00069   -0.00114
 17 O    -0.00000    0.03607    0.03269
 18 O    -0.00000    0.01444    0.00116
 19 Mn   -0.00000    0.02603    0.06520
 20 Mn    0.00000    0.00771   -0.39827
 21 O    -0.02926    0.13776    0.13781
 22 O     0.02926    0.13776    0.13781
 23 O    -0.00000    0.00965   -0.04049
 24 O     0.00000   -0.01285    1.68867
 25 Mn   -0.00000    0.02675   -2.49093
 26 Mn    0.00000   -0.00029    2.76675
 27 O    -0.92281   -0.00075   -1.01838
 28 O     0.92281   -0.00075   -1.01838
 29 O    -0.00000    0.00892    0.40175
 30 O    -0.00000    0.04793   -0.69009
 31 Mn    0.00000   -0.01182    0.30080
 32 Mn    0.00000   -0.09098   -0.31025
 33 O     0.02778    0.01654   -0.04557
 34 O    -0.02778    0.01654   -0.04557
 35 O     0.00000   -0.27510    0.32118
 36 O     0.00000    0.00094    0.04776
 37 Mn   -0.00000    0.03646   -0.04807
 38 Mn   -0.00000    0.01189    0.01649
 39 O    -0.02671   -0.00702    0.01254
 40 O     0.02671   -0.00702    0.01254
 41 O     0.00000   -0.00698   -0.00275
 42 O     0.00000   -0.02085    0.00569
 43 Mn    0.00000   -0.02177    0.02627
 44 Mn   -0.00000    0.10095    0.08453
 45 O    -0.02322   -0.18069   -0.02354
 46 O     0.02322   -0.18069   -0.02354
 47 O    -0.00000    0.06025    0.03044
 48 O    -0.00000    0.01013    1.66514
 49 Mn   -0.00000    0.01242   -2.39207
 50 Mn   -0.00000    0.00150    2.74451
 51 O    -0.91760    0.00311   -1.01638
 52 O     0.91760    0.00311   -1.01638
 53 O    -0.00000    0.00666    0.46799
 54 O     0.00000   -0.01214   -0.63055
 55 Mn    0.00000   -0.15558    0.23916
 56 Mn   -0.00000    0.04095   -0.09035
 57 O    -0.02360    0.03554    0.04375
 58 O     0.02360    0.03554    0.04375
 59 O    -0.00000    0.07836    0.35339
 60 O     0.00000   -0.02760    0.03724
 61 Mn    0.00000   -0.00954   -0.04874
 62 Mn    0.00000   -0.00706   -0.00099
 63 O     0.00429   -0.00443    0.00923
 64 O    -0.00429   -0.00443    0.00923
 65 O    -0.00000    0.01225   -0.02799
 66 O    -0.00000    0.01679   -0.01987
 67 Mn    0.00000   -0.00450    0.04469
 68 Mn    0.00000   -0.07863    0.07795
 69 O     0.01161    0.00250   -0.01865
 70 O    -0.01161    0.00250   -0.01865
 71 O     0.00000   -0.01984   -0.07539
 72 N     0.00000   -0.01451    0.19170
 73 N    -0.00000    0.08307    0.20441

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.432213   23.818893    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.541331   23.794403    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:27:56  -2.88   +inf  -567.401410    4      1      
iter:   2  16:30:53  -0.52  -1.95  -800.852439    36     1      
iter:   3  16:33:49  -1.76  -1.10  -613.358844    35     1      
iter:   4  16:36:45  -1.83  -1.46  -572.485419    4      1      
iter:   5  16:39:42  -2.04  -1.81  -565.985378    3      1      
iter:   6  16:42:38  -2.35  -2.13  -565.124764    4      1      
iter:   7  16:45:34  -1.97  -2.44  -570.919089    4      1      
iter:   8  16:48:29  -2.63  -1.77  -565.063109    3      1      
iter:   9  16:51:25  -3.04  -2.38  -564.757707    3      1      
iter:  10  16:54:20  -3.60  -2.76  -564.720538    2      1      
iter:  11  16:57:16  -3.52  -2.93  -564.831596    3      1      
iter:  12  17:00:12  -3.75  -2.62  -564.731680    3      1      
iter:  13  17:03:09  -4.12  -2.90  -564.686842    3      1      
iter:  14  17:06:05  -4.40  -3.47  -564.695650    2      1      
iter:  15  17:09:01  -4.56  -3.23  -564.698729    3      1      
iter:  16  17:11:58  -4.58  -3.09  -564.687967    2      1      
iter:  17  17:14:55  -4.75  -3.36  -564.692492    3      1      
iter:  18  17:17:51  -4.51  -3.28  -564.696879    3      1      
iter:  19  17:20:47  -4.71  -3.08  -564.686537    3      1      
iter:  20  17:23:43  -5.26  -3.44  -564.684686    2      1      
iter:  21  17:26:39  -5.40  -3.45  -564.686027    2      1      
iter:  22  17:29:34  -5.53  -3.60  -564.684789    2      1      
iter:  23  17:32:30  -5.59  -3.53  -564.684141    2      1      
iter:  24  17:35:26  -5.48  -3.43  -564.685007    3      1      
iter:  25  17:38:22  -5.04  -3.48  -564.690525    3      1      
iter:  26  17:41:18  -5.15  -3.28  -564.684053    3      1      
iter:  27  17:44:14  -5.43  -3.68  -564.682637    3      1      
iter:  28  17:47:11  -5.45  -3.54  -564.683379    3      1      
iter:  29  17:50:08  -5.81  -3.71  -564.683592    2      1      
iter:  30  17:53:04  -6.31  -3.82  -564.682394    2      1      
iter:  31  17:55:59  -6.20  -4.00  -564.682757    2      1      
iter:  32  17:58:56  -6.08  -3.94  -564.682181    2      1      
iter:  33  18:01:52  -5.90  -3.84  -564.684779    2      1      
iter:  34  18:04:49  -5.72  -3.60  -564.683259    3      1      
iter:  35  18:07:44  -5.66  -3.54  -564.681870    3      1      
iter:  36  18:10:41  -5.84  -3.56  -564.682249    3      1      
iter:  37  18:13:38  -6.25  -3.87  -564.681904    2      1      
iter:  38  18:16:34  -6.36  -3.88  -564.682274    2      1      
iter:  39  18:19:30  -6.04  -4.02  -564.682278    2      1      
iter:  40  18:22:25  -5.83  -3.88  -564.684886    2      1      
iter:  41  18:25:20  -5.91  -3.53  -564.681679    2      1      
iter:  42  18:28:16  -6.24  -3.76  -564.681885    2      1      
iter:  43  18:31:11  -6.48  -3.91  -564.682138    2      1      
iter:  44  18:34:07  -6.79  -3.93  -564.681615    2      1      
iter:  45  18:37:03  -6.66  -4.03  -564.681610    2      1      
iter:  46  18:39:59  -6.61  -3.94  -564.681627    2      1      
iter:  47  18:42:56  -5.80  -3.88  -564.689177    2      1      
iter:  48  18:45:52  -5.66  -3.32  -564.681658    2      1      
iter:  49  18:48:49  -5.92  -3.98  -564.681799    2      1      
iter:  50  18:51:45  -6.17  -3.79  -564.681779    2      1      
iter:  51  18:54:31  -6.79  -4.12  -564.681761    2      1      
iter:  52  18:57:17  -7.23  -4.24  -564.681705    2      1      
iter:  53  19:00:02  -6.80  -4.27  -564.681411    2      1      
iter:  54  19:02:48  -6.58  -3.85  -564.682186    2      1      
iter:  55  19:05:33  -6.54  -4.12  -564.681682    2      1      
iter:  56  19:08:19  -6.25  -4.01  -564.681910    3      1      
iter:  57  19:11:04  -6.35  -3.93  -564.681628    3      1      
iter:  58  19:13:50  -6.88  -4.29  -564.681483    2      1      
iter:  59  19:16:35  -7.34  -4.28  -564.681732    2      1      
iter:  60  19:19:20  -7.57  -4.47  -564.681454    2      1      

Converged after 60 iterations.

Dipole moment: (-45.164384, -26.982528, 0.118434) |e|*Ang

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

Kinetic:       +340.930007
Potential:     -465.600022
External:        +0.000000
XC:            -466.371304
Entropy (-ST):   -2.956089
Local:          +27.837909
--------------------------
Free energy:   -566.159499
Extrapolated:  -564.681454

Fermi level: -5.90947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96062    0.13893
  0   328     -5.91068    0.11178
  0   329     -5.90671    0.10958
  0   330     -5.89831    0.10492

  1   327     -5.96221    0.27950
  1   328     -5.94797    0.26448
  1   329     -5.94436    0.26060
  1   330     -5.92705    0.24171



Forces in eV/Ang:
  0 O    -0.00000    0.00615    1.72929
  1 Mn    0.00000   -0.04474   -2.45953
  2 Mn    0.00000   -0.00049    2.76996
  3 O    -0.91861   -0.00182   -1.01744
  4 O     0.91861   -0.00182   -1.01744
  5 O     0.00000   -0.00455    0.34944
  6 O     0.00000   -0.03449   -0.70397
  7 Mn   -0.00000    0.16619    0.24975
  8 Mn   -0.00000    0.01561   -0.64694
  9 O     0.02659   -0.05211   -0.01655
 10 O    -0.02659   -0.05211   -0.01655
 11 O    -0.00000    0.18535    0.33489
 12 O    -0.00000    0.02591   -0.02838
 13 Mn    0.00000   -0.03685   -0.00280
 14 Mn   -0.00000    0.01556    0.01984
 15 O    -0.00489    0.00102   -0.00143
 16 O     0.00489    0.00102   -0.00143
 17 O    -0.00000    0.03642    0.03105
 18 O    -0.00000    0.01520    0.00306
 19 Mn   -0.00000    0.02489    0.06266
 20 Mn    0.00000    0.00738   -0.39218
 21 O    -0.03068    0.13660    0.13655
 22 O     0.03068    0.13660    0.13655
 23 O    -0.00000    0.00970   -0.03766
 24 O     0.00000   -0.01305    1.69313
 25 Mn   -0.00000    0.02695   -2.48985
 26 Mn    0.00000   -0.00098    2.76406
 27 O    -0.92324   -0.00081   -1.01791
 28 O     0.92324   -0.00081   -1.01791
 29 O    -0.00000    0.00885    0.40031
 30 O    -0.00000    0.04791   -0.69290
 31 Mn    0.00000   -0.01156    0.30034
 32 Mn    0.00000   -0.09009   -0.31053
 33 O     0.02701    0.01662   -0.04575
 34 O    -0.02701    0.01662   -0.04575
 35 O     0.00000   -0.27512    0.32093
 36 O     0.00000    0.00140    0.04797
 37 Mn   -0.00000    0.03672   -0.04777
 38 Mn   -0.00000    0.01130    0.01558
 39 O    -0.02752   -0.00693    0.01250
 40 O     0.02752   -0.00693    0.01250
 41 O     0.00000   -0.00758   -0.00442
 42 O     0.00000   -0.02149    0.00765
 43 Mn    0.00000   -0.02145    0.02584
 44 Mn   -0.00000    0.10118    0.08663
 45 O    -0.02448   -0.17861   -0.02499
 46 O     0.02448   -0.17861   -0.02499
 47 O    -0.00000    0.06028    0.03392
 48 O    -0.00000    0.01033    1.67013
 49 Mn   -0.00000    0.01180   -2.38995
 50 Mn   -0.00000    0.00144    2.74204
 51 O    -0.91805    0.00259   -1.01580
 52 O     0.91805    0.00259   -1.01580
 53 O    -0.00000    0.00675    0.46670
 54 O     0.00000   -0.01210   -0.63307
 55 Mn    0.00000   -0.15561    0.23881
 56 Mn   -0.00000    0.04043   -0.09045
 57 O    -0.02443    0.03592    0.04362
 58 O     0.02443    0.03592    0.04362
 59 O    -0.00000    0.07839    0.35268
 60 O     0.00000   -0.02794    0.03724
 61 Mn    0.00000   -0.01045   -0.04972
 62 Mn    0.00000   -0.00660   -0.00170
 63 O     0.00462   -0.00483    0.00905
 64 O    -0.00462   -0.00483    0.00905
 65 O    -0.00000    0.01262   -0.02848
 66 O    -0.00000    0.01648   -0.01811
 67 Mn    0.00000   -0.00364    0.04247
 68 Mn    0.00000   -0.07872    0.07687
 69 O     0.00962    0.00195   -0.01833
 70 O    -0.00962    0.00195   -0.01833
 71 O     0.00000   -0.01993   -0.07767
 72 N    -0.00000    0.76128    0.22193
 73 N     0.00000   -0.63509    0.23281

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.412526   23.808584    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.519315   23.802272    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:25:36  -2.51   +inf  -565.851934    3      1      
iter:   2  19:28:31  -1.15  -2.17  -674.770905    4      1      
iter:   3  19:31:27  -1.93  -1.31  -572.761028    3      1      
iter:   4  19:34:23  -2.37  -1.79  -566.460237    36     1      
iter:   5  19:37:19  -2.52  -2.03  -564.890070    3      1      
iter:   6  19:40:13  -2.88  -2.53  -564.700581    3      1      
iter:   7  19:43:08  -3.24  -3.13  -564.721959    3      1      
iter:   8  19:46:03  -3.67  -2.90  -564.693213    3      1      
iter:   9  19:48:58  -3.90  -3.37  -564.694307    3      1      
iter:  10  19:51:54  -3.82  -3.18  -564.785656    3      1      
iter:  11  19:54:50  -4.02  -2.65  -564.689813    3      1      
iter:  12  19:57:47  -4.14  -3.43  -564.717885    3      1      
iter:  13  20:00:44  -4.17  -2.95  -564.683238    3      1      
iter:  14  20:03:40  -4.29  -3.51  -564.685713    2      1      
iter:  15  20:06:35  -4.61  -3.53  -564.685497    2      1      
iter:  16  20:09:32  -4.85  -3.52  -564.691191    2      1      
iter:  17  20:12:28  -4.93  -3.25  -564.682757    2      1      
iter:  18  20:15:23  -4.85  -3.68  -564.685145    3      1      
iter:  19  20:18:19  -5.22  -3.42  -564.684388    3      1      
iter:  20  20:21:15  -5.67  -3.71  -564.683081    2      1      
iter:  21  20:24:10  -5.86  -3.86  -564.682844    2      1      
iter:  22  20:27:05  -5.58  -3.83  -564.685092    2      1      
iter:  23  20:29:59  -5.31  -3.42  -564.689777    3      1      
iter:  24  20:32:51  -5.55  -3.35  -564.684497    3      1      
iter:  25  20:35:44  -5.43  -3.65  -564.682757    3      1      
iter:  26  20:38:37  -5.65  -3.63  -564.683394    2      1      
iter:  27  20:41:29  -6.04  -3.85  -564.683065    2      1      
iter:  28  20:44:21  -6.31  -4.14  -564.683429    2      1      
iter:  29  20:47:14  -5.91  -3.87  -564.683310    2      1      
iter:  30  20:50:07  -5.96  -3.47  -564.682722    2      1      
iter:  31  20:53:00  -5.84  -3.84  -564.683868    3      1      
iter:  32  20:55:53  -5.97  -3.82  -564.682492    2      1      
iter:  33  20:58:47  -6.08  -3.93  -564.682501    2      1      
iter:  34  21:01:41  -6.49  -4.14  -564.682456    2      1      
iter:  35  21:04:34  -6.07  -3.99  -564.685442    2      1      
iter:  36  21:07:28  -6.11  -3.59  -564.682691    2      1      
iter:  37  21:10:22  -6.60  -4.17  -564.682377    2      1      
iter:  38  21:13:16  -6.67  -4.23  -564.682898    2      1      
iter:  39  21:16:10  -6.44  -4.16  -564.682581    2      1      
iter:  40  21:19:04  -6.70  -4.16  -564.682846    2      1      
iter:  41  21:21:58  -6.48  -4.12  -564.682177    2      1      
iter:  42  21:24:53  -6.42  -3.90  -564.682765    3      1      
iter:  43  21:27:47  -6.86  -4.16  -564.682977    2      1      
iter:  44  21:30:39  -6.96  -4.29  -564.682480    2      1      
iter:  45  21:33:32  -6.79  -4.36  -564.682905    2      1      
iter:  46  21:36:25  -6.88  -4.21  -564.682539    2      1      
iter:  47  21:39:18  -7.06  -4.18  -564.682902    2      1      
iter:  48  21:42:12  -6.56  -4.23  -564.682597    2      1      
iter:  49  21:45:05  -6.71  -3.99  -564.682222    2      1      
iter:  50  21:47:58  -6.91  -4.17  -564.682673    2      1      
iter:  51  21:50:52  -7.05  -4.43  -564.682389    2      1      
iter:  52  21:53:45  -7.08  -4.23  -564.682722    2      1      
iter:  53  21:56:39  -7.61  -4.33  -564.682515    2      1      

Converged after 53 iterations.

Dipole moment: (-45.164118, -26.981224, 0.114085) |e|*Ang

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

Kinetic:       +341.217685
Potential:     -465.814977
External:        +0.000000
XC:            -466.451001
Entropy (-ST):   -2.956025
Local:          +27.843791
--------------------------
Free energy:   -566.160527
Extrapolated:  -564.682515

Fermi level: -5.91346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96404    0.13863
  0   328     -5.91507    0.11200
  0   329     -5.91099    0.10974
  0   330     -5.90294    0.10527

  1   327     -5.96693    0.28025
  1   328     -5.95224    0.26478
  1   329     -5.94792    0.26014
  1   330     -5.93103    0.24169



Forces in eV/Ang:
  0 O    -0.00000    0.00454    1.72635
  1 Mn    0.00000   -0.04530   -2.46242
  2 Mn    0.00000   -0.00190    2.77274
  3 O    -0.91895   -0.00239   -1.01740
  4 O     0.91895   -0.00239   -1.01740
  5 O     0.00000   -0.00521    0.35215
  6 O     0.00000   -0.03449   -0.70227
  7 Mn   -0.00000    0.16694    0.25016
  8 Mn   -0.00000    0.01642   -0.64744
  9 O     0.02694   -0.05151   -0.01643
 10 O    -0.02694   -0.05151   -0.01643
 11 O    -0.00000    0.18575    0.33413
 12 O    -0.00000    0.02615   -0.02979
 13 Mn    0.00000   -0.03777   -0.00266
 14 Mn   -0.00000    0.01655    0.01876
 15 O    -0.00520    0.00209   -0.00209
 16 O     0.00520    0.00209   -0.00209
 17 O    -0.00000    0.03618    0.03085
 18 O    -0.00000    0.01425    0.00269
 19 Mn   -0.00000    0.02525    0.05806
 20 Mn   -0.00000    0.00816   -0.39281
 21 O    -0.02825    0.13701    0.13164
 22 O     0.02825    0.13701    0.13164
 23 O    -0.00000    0.00935   -0.04583
 24 O     0.00000   -0.01239    1.69030
 25 Mn   -0.00000    0.02600   -2.48962
 26 Mn    0.00000   -0.00034    2.76663
 27 O    -0.92359   -0.00132   -1.01789
 28 O     0.92359   -0.00132   -1.01789
 29 O    -0.00000    0.00903    0.40296
 30 O    -0.00000    0.04785   -0.69084
 31 Mn    0.00000   -0.01189    0.30115
 32 Mn    0.00000   -0.09133   -0.31092
 33 O     0.02741    0.01646   -0.04542
 34 O    -0.02741    0.01646   -0.04542
 35 O     0.00000   -0.27553    0.32011
 36 O     0.00000    0.00070    0.04688
 37 Mn   -0.00000    0.03628   -0.04828
 38 Mn   -0.00000    0.01175    0.01452
 39 O    -0.02662   -0.00695    0.01144
 40 O     0.02662   -0.00695    0.01144
 41 O     0.00000   -0.00720   -0.00577
 42 O     0.00000   -0.02023    0.00699
 43 Mn    0.00000   -0.02175    0.01962
 44 Mn   -0.00000    0.09851    0.08323
 45 O    -0.02135   -0.17801   -0.03345
 46 O     0.02135   -0.17801   -0.03345
 47 O    -0.00000    0.06091    0.02476
 48 O    -0.00000    0.01131    1.66685
 49 Mn   -0.00000    0.01328   -2.39116
 50 Mn   -0.00000    0.00219    2.74479
 51 O    -0.91849    0.00364   -1.01586
 52 O     0.91849    0.00364   -1.01586
 53 O    -0.00000    0.00723    0.46900
 54 O     0.00000   -0.01202   -0.63217
 55 Mn    0.00000   -0.15599    0.23913
 56 Mn   -0.00000    0.04092   -0.09091
 57 O    -0.02407    0.03549    0.04377
 58 O     0.02407    0.03549    0.04377
 59 O    -0.00000    0.07838    0.35233
 60 O     0.00000   -0.02741    0.03632
 61 Mn    0.00000   -0.00950   -0.04825
 62 Mn    0.00000   -0.00889   -0.00278
 63 O     0.00436   -0.00542    0.00837
 64 O    -0.00436   -0.00542    0.00837
 65 O    -0.00000    0.01219   -0.03067
 66 O    -0.00000    0.01656   -0.01889
 67 Mn    0.00000   -0.00390    0.03758
 68 Mn    0.00000   -0.07749    0.07959
 69 O     0.01195    0.00154   -0.02106
 70 O    -0.01195    0.00154   -0.02106
 71 O     0.00000   -0.02000   -0.07947
 72 N    -0.00000    0.35748    0.18324
 73 N     0.00000   -0.35259    0.20490

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.390665   23.798712    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.497107   23.810588    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:30:28  -2.50   +inf  -564.929867    3      1      
iter:   2  22:33:24  -2.28  -2.51  -571.932149    37     1      
iter:   3  22:36:19  -2.61  -1.81  -566.492372    37     1      
iter:   4  22:39:15  -3.00  -2.07  -564.831041    3      1      
iter:   5  22:42:10  -3.41  -2.62  -564.700431    3      1      
iter:   6  22:45:06  -3.77  -3.02  -564.684856    3      1      
iter:   7  22:48:00  -3.95  -3.54  -564.687824    2      1      
iter:   8  22:50:55  -4.23  -3.43  -564.684106    3      1      
iter:   9  22:53:50  -4.25  -3.63  -564.693838    2      1      
iter:  10  22:56:45  -3.71  -3.09  -564.682741    3      1      
iter:  11  22:59:41  -4.29  -3.40  -564.709397    3      1      
iter:  12  23:02:38  -4.13  -3.01  -564.684910    3      1      
iter:  13  23:05:34  -4.31  -3.46  -564.686038    3      1      
iter:  14  23:08:30  -5.04  -3.47  -564.681726    3      1      
iter:  15  23:11:26  -5.25  -3.87  -564.681803    2      1      
iter:  16  23:14:22  -5.43  -4.01  -564.682848    2      1      
iter:  17  23:17:18  -5.72  -3.76  -564.681694    2      1      
iter:  18  23:20:14  -5.56  -3.69  -564.683215    2      1      
iter:  19  23:23:10  -5.75  -3.77  -564.683309    3      1      
iter:  20  23:26:04  -5.42  -3.64  -564.683788    3      1      
iter:  21  23:29:00  -5.60  -3.68  -564.682545    2      1      
iter:  22  23:31:54  -5.68  -3.83  -564.682466    2      1      
iter:  23  23:34:49  -5.89  -3.60  -564.683836    2      1      
iter:  24  23:37:46  -5.91  -3.71  -564.681712    2      1      
iter:  25  23:40:42  -6.16  -3.78  -564.681485    2      1      
iter:  26  23:43:39  -6.14  -3.93  -564.681722    2      1      
iter:  27  23:46:34  -6.13  -4.03  -564.681963    2      1      
iter:  28  23:49:31  -5.71  -3.97  -564.684589    2      1      
iter:  29  23:52:26  -5.81  -3.55  -564.681328    2      1      
iter:  30  23:55:22  -5.75  -3.65  -564.682960    3      1      
iter:  31  23:58:18  -5.97  -3.69  -564.682289    3      1      
iter:  32  00:01:14  -6.63  -3.98  -564.681795    2      1      
iter:  33  00:04:11  -6.58  -4.42  -564.682024    2      1      
iter:  34  00:07:07  -6.31  -4.04  -564.681854    2      1      
iter:  35  00:10:03  -6.28  -3.86  -564.683404    2      1      
iter:  36  00:12:58  -6.03  -3.76  -564.682128    2      1      
iter:  37  00:15:52  -5.92  -3.77  -564.681586    3      1      
iter:  38  00:18:47  -6.32  -3.77  -564.681984    2      1      
iter:  39  00:21:42  -6.69  -4.13  -564.681669    2      1      
iter:  40  00:24:37  -7.13  -4.28  -564.681837    2      1      
iter:  41  00:27:33  -6.82  -4.24  -564.681289    2      1      
iter:  42  00:30:30  -6.56  -4.01  -564.682063    2      1      
iter:  43  00:33:27  -6.15  -4.03  -564.683118    2      1      
iter:  44  00:36:23  -6.31  -3.76  -564.681449    2      1      
iter:  45  00:39:17  -6.55  -4.00  -564.681700    2      1      
iter:  46  00:42:12  -7.14  -4.26  -564.681516    2      1      
iter:  47  00:45:07  -7.04  -4.37  -564.681962    2      1      
iter:  48  00:48:00  -7.19  -4.26  -564.681626    2      1      
iter:  49  00:50:54  -6.80  -4.36  -564.681402    2      1      
iter:  50  00:53:47  -6.70  -4.04  -564.682297    2      1      
iter:  51  00:56:40  -6.59  -4.03  -564.681809    2      1      
iter:  52  00:59:33  -6.96  -4.20  -564.681880    2      1      
iter:  53  01:02:26  -6.93  -4.32  -564.681537    2      1      
iter:  54  01:05:18  -7.25  -4.35  -564.681738    2      1      
iter:  55  01:08:09  -7.47  -4.63  -564.681914    2      1      

Converged after 55 iterations.

Dipole moment: (-45.164214, -26.982179, 0.115561) |e|*Ang

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

Kinetic:       +341.273376
Potential:     -465.862359
External:        +0.000000
XC:            -466.461001
Entropy (-ST):   -2.955414
Local:          +27.845777
--------------------------
Free energy:   -566.159621
Extrapolated:  -564.681914

Fermi level: -5.91277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96312    0.13851
  0   328     -5.91492    0.11231
  0   329     -5.91045    0.10982
  0   330     -5.90275    0.10555

  1   327     -5.96677    0.28081
  1   328     -5.95188    0.26513
  1   329     -5.94673    0.25960
  1   330     -5.92987    0.24118



Forces in eV/Ang:
  0 O    -0.00000    0.00776    1.72402
  1 Mn    0.00000   -0.04406   -2.46667
  2 Mn   -0.00000    0.00081    2.77305
  3 O    -0.91722   -0.00156   -1.01817
  4 O     0.91722   -0.00156   -1.01817
  5 O     0.00000   -0.00347    0.35122
  6 O     0.00000   -0.03422   -0.70217
  7 Mn   -0.00000    0.16660    0.24937
  8 Mn   -0.00000    0.01695   -0.64846
  9 O     0.02608   -0.05173   -0.01740
 10 O    -0.02608   -0.05173   -0.01740
 11 O    -0.00000    0.18574    0.33370
 12 O    -0.00000    0.02623   -0.03135
 13 Mn    0.00000   -0.03974   -0.00324
 14 Mn   -0.00000    0.01642    0.01621
 15 O    -0.00556    0.00328   -0.00253
 16 O     0.00556    0.00328   -0.00253
 17 O    -0.00000    0.03645    0.03063
 18 O    -0.00000    0.01459    0.00420
 19 Mn   -0.00000    0.02462    0.05566
 20 Mn   -0.00000    0.00825   -0.38710
 21 O    -0.02772    0.13670    0.12929
 22 O     0.02772    0.13670    0.12929
 23 O    -0.00000    0.00929   -0.04429
 24 O     0.00000   -0.01371    1.68733
 25 Mn   -0.00000    0.02781   -2.49978
 26 Mn    0.00000   -0.00139    2.76764
 27 O    -0.92171   -0.00006   -1.01858
 28 O     0.92171   -0.00006   -1.01858
 29 O    -0.00000    0.00841    0.40208
 30 O    -0.00000    0.04788   -0.69184
 31 Mn    0.00000   -0.01117    0.30027
 32 Mn    0.00000   -0.09101   -0.31206
 33 O     0.02667    0.01692   -0.04662
 34 O    -0.02667    0.01692   -0.04662
 35 O     0.00000   -0.27541    0.31977
 36 O     0.00000    0.00023    0.04515
 37 Mn   -0.00000    0.03653   -0.04919
 38 Mn   -0.00000    0.01353    0.01188
 39 O    -0.02608   -0.00691    0.01086
 40 O     0.02608   -0.00691    0.01086
 41 O     0.00000   -0.00782   -0.00737
 42 O     0.00000   -0.02026    0.00828
 43 Mn    0.00000   -0.02191    0.01776
 44 Mn   -0.00000    0.09670    0.08505
 45 O    -0.02087   -0.17630   -0.03533
 46 O     0.02087   -0.17630   -0.03533
 47 O    -0.00000    0.06096    0.02638
 48 O    -0.00000    0.00933    1.66480
 49 Mn   -0.00000    0.01032   -2.39933
 50 Mn   -0.00000    0.00053    2.74483
 51 O    -0.91660    0.00155   -1.01652
 52 O     0.91660    0.00155   -1.01652
 53 O    -0.00000    0.00616    0.46801
 54 O     0.00000   -0.01233   -0.63108
 55 Mn    0.00000   -0.15643    0.23853
 56 Mn   -0.00000    0.04010   -0.09199
 57 O    -0.02484    0.03522    0.04265
 58 O     0.02484    0.03522    0.04265
 59 O    -0.00000    0.07830    0.35219
 60 O     0.00000   -0.02702    0.03417
 61 Mn    0.00000   -0.00823   -0.04696
 62 Mn    0.00000   -0.01170   -0.00424
 63 O     0.00452   -0.00592    0.00775
 64 O    -0.00452   -0.00592    0.00775
 65 O    -0.00000    0.01205   -0.03188
 66 O    -0.00000    0.01653   -0.01887
 67 Mn    0.00000   -0.00337    0.03494
 68 Mn    0.00000   -0.07631    0.08181
 69 O     0.01215    0.00086   -0.02122
 70 O    -0.01215    0.00086   -0.02122
 71 O     0.00000   -0.01990   -0.07871
 72 N    -0.00000    0.34400    0.15402
 73 N     0.00000   -0.21541    0.17650

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.369805   23.788417    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.475438   23.818642    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:14:26  -2.46   +inf  -567.422090    4      1      
iter:   2  01:17:21  -0.58  -1.94  -822.312564    35     1      
iter:   3  01:20:17  -1.82  -1.06  -627.425238    4      1      
iter:   4  01:23:13  -1.70  -1.40  -573.982934    3      1      
iter:   5  01:26:09  -1.87  -1.75  -566.170972    3      1      
iter:   6  01:29:05  -2.17  -2.14  -564.960361    3      1      
iter:   7  01:32:00  -2.07  -2.53  -568.869794    3      1      
iter:   8  01:34:55  -2.65  -1.87  -565.087038    4      1      
iter:   9  01:37:49  -3.10  -2.36  -564.737891    3      1      
iter:  10  01:40:45  -3.43  -2.78  -564.729511    3      1      
iter:  11  01:43:41  -3.61  -2.91  -564.739985    3      1      
iter:  12  01:46:37  -3.76  -2.87  -564.707127    3      1      
iter:  13  01:49:33  -4.02  -3.08  -564.689953    3      1      
iter:  14  01:52:29  -4.10  -3.31  -564.705271    3      1      
iter:  15  01:55:26  -4.47  -2.98  -564.714036    2      1      
iter:  16  01:58:22  -4.46  -3.01  -564.699266    3      1      
iter:  17  02:01:18  -4.60  -3.14  -564.687992    3      1      
iter:  18  02:04:14  -4.56  -3.45  -564.692631    3      1      
iter:  19  02:07:10  -4.93  -3.31  -564.690540    3      1      
iter:  20  02:10:06  -4.86  -3.33  -564.693938    3      1      
iter:  21  02:13:02  -4.79  -3.23  -564.691499    2      1      
iter:  22  02:15:57  -4.90  -3.12  -564.687577    3      1      
iter:  23  02:18:53  -5.08  -3.46  -564.689291    3      1      
iter:  24  02:21:49  -5.38  -3.33  -564.685473    3      1      
iter:  25  02:24:45  -5.54  -3.55  -564.685050    2      1      
iter:  26  02:27:42  -6.01  -3.68  -564.684376    2      1      
iter:  27  02:30:38  -5.62  -3.75  -564.687936    2      1      
iter:  28  02:33:34  -5.56  -3.43  -564.685746    3      1      
iter:  29  02:36:30  -5.30  -3.47  -564.686518    3      1      
iter:  30  02:39:26  -5.28  -3.25  -564.684903    3      1      
iter:  31  02:42:22  -5.38  -3.63  -564.684612    3      1      
iter:  32  02:45:18  -5.81  -3.61  -564.683943    2      1      
iter:  33  02:48:15  -6.27  -3.76  -564.683124    2      1      
iter:  34  02:51:11  -6.12  -3.80  -564.683814    2      1      
iter:  35  02:54:07  -5.96  -3.85  -564.684011    2      1      
iter:  36  02:57:04  -5.70  -3.66  -564.682604    2      1      
iter:  37  02:59:59  -5.59  -3.72  -564.685722    2      1      
iter:  38  03:02:55  -5.47  -3.53  -564.684084    2      1      
iter:  39  03:05:51  -5.58  -3.44  -564.684395    2      1      
iter:  40  03:08:47  -6.08  -3.68  -564.682933    3      1      
iter:  41  03:11:43  -6.67  -3.82  -564.682585    2      1      
iter:  42  03:14:40  -6.61  -4.08  -564.683082    2      1      
iter:  43  03:17:36  -6.21  -3.81  -564.681803    2      1      
iter:  44  03:20:32  -6.11  -3.96  -564.684371    2      1      
iter:  45  03:23:29  -5.73  -3.65  -564.682611    3      1      
iter:  46  03:26:25  -5.65  -3.54  -564.683463    3      1      
iter:  47  03:29:21  -5.86  -3.70  -564.683132    2      1      
iter:  48  03:32:17  -6.49  -3.77  -564.682228    2      1      
iter:  49  03:35:13  -6.77  -4.08  -564.683029    2      1      
iter:  50  03:38:09  -6.67  -3.87  -564.681924    2      1      
iter:  51  03:41:06  -6.31  -4.09  -564.683349    2      1      
iter:  52  03:44:01  -6.06  -3.74  -564.683133    3      1      
iter:  53  03:46:58  -5.71  -3.66  -564.682724    2      1      
iter:  54  03:49:55  -5.91  -3.56  -564.682846    2      1      
iter:  55  03:52:51  -6.32  -3.96  -564.681522    2      1      
iter:  56  03:55:48  -6.95  -4.16  -564.682073    2      1      
iter:  57  03:58:44  -7.26  -4.27  -564.681828    2      1      
iter:  58  04:01:40  -6.74  -4.21  -564.682153    2      1      
iter:  59  04:04:36  -6.25  -4.05  -564.683824    2      1      
iter:  60  04:07:32  -6.21  -3.63  -564.681433    2      1      
iter:  61  04:10:28  -6.29  -4.10  -564.682639    2      1      
iter:  62  04:13:24  -6.56  -4.00  -564.681797    2      1      
iter:  63  04:16:21  -6.94  -4.17  -564.681998    2      1      
iter:  64  04:19:17  -7.15  -4.22  -564.681995    2      1      
iter:  65  04:22:14  -6.84  -4.11  -564.681566    2      1      
iter:  66  04:25:10  -6.91  -4.09  -564.682146    2      1      
iter:  67  04:28:06  -6.74  -4.17  -564.681444    2      1      
iter:  68  04:31:02  -6.54  -4.26  -564.682017    2      1      
iter:  69  04:33:58  -6.60  -4.19  -564.681898    2      1      
iter:  70  04:36:55  -6.78  -4.09  -564.681743    2      1      
iter:  71  04:39:51  -6.87  -4.28  -564.682305    2      1      
iter:  72  04:42:47  -7.27  -4.03  -564.681671    2      1      
iter:  73  04:45:44  -7.57  -4.54  -564.681945    2      1      

Converged after 73 iterations.

Dipole moment: (-45.164540, -26.982583, 0.115358) |e|*Ang

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

Kinetic:       +341.498771
Potential:     -466.062245
External:        +0.000000
XC:            -466.486723
Entropy (-ST):   -2.955246
Local:          +27.845875
--------------------------
Free energy:   -566.159569
Extrapolated:  -564.681945

Fermi level: -5.91338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96390    0.13859
  0   328     -5.91541    0.11224
  0   329     -5.91092    0.10974
  0   330     -5.90316    0.10544

  1   327     -5.96707    0.28048
  1   328     -5.95242    0.26506
  1   329     -5.94744    0.25970
  1   330     -5.93043    0.24112



Forces in eV/Ang:
  0 O    -0.00000    0.00705    1.72595
  1 Mn    0.00000   -0.04445   -2.46708
  2 Mn   -0.00000    0.00066    2.77129
  3 O    -0.91710   -0.00165   -1.01864
  4 O     0.91710   -0.00165   -1.01864
  5 O     0.00000   -0.00394    0.35036
  6 O     0.00000   -0.03413   -0.70318
  7 Mn   -0.00000    0.16669    0.24938
  8 Mn   -0.00000    0.01696   -0.64831
  9 O     0.02609   -0.05159   -0.01764
 10 O    -0.02609   -0.05159   -0.01764
 11 O    -0.00000    0.18600    0.33430
 12 O    -0.00000    0.02646   -0.03022
 13 Mn    0.00000   -0.03908   -0.00299
 14 Mn   -0.00000    0.01686    0.01713
 15 O    -0.00559    0.00341   -0.00194
 16 O     0.00559    0.00341   -0.00194
 17 O    -0.00000    0.03661    0.03284
 18 O    -0.00000    0.01487    0.00599
 19 Mn   -0.00000    0.02414    0.05526
 20 Mn    0.00000    0.00626   -0.38387
 21 O    -0.02916    0.13520    0.12852
 22 O     0.02916    0.13520    0.12852
 23 O    -0.00000    0.00899   -0.04532
 24 O     0.00000   -0.01335    1.68948
 25 Mn   -0.00000    0.02767   -2.49886
 26 Mn    0.00000   -0.00129    2.76576
 27 O    -0.92154   -0.00017   -1.01902
 28 O     0.92154   -0.00017   -1.01902
 29 O    -0.00000    0.00869    0.40116
 30 O    -0.00000    0.04776   -0.69279
 31 Mn    0.00000   -0.01120    0.30026
 32 Mn    0.00000   -0.09096   -0.31205
 33 O     0.02660    0.01685   -0.04685
 34 O    -0.02660    0.01685   -0.04685
 35 O     0.00000   -0.27565    0.32051
 36 O     0.00000    0.00011    0.04653
 37 Mn   -0.00000    0.03638   -0.04863
 38 Mn   -0.00000    0.01234    0.01268
 39 O    -0.02666   -0.00688    0.01169
 40 O     0.02666   -0.00688    0.01169
 41 O     0.00000   -0.00841   -0.00551
 42 O     0.00000   -0.02050    0.00994
 43 Mn    0.00000   -0.02194    0.01635
 44 Mn   -0.00000    0.09670    0.08212
 45 O    -0.02152   -0.17312   -0.03756
 46 O     0.02152   -0.17312   -0.03756
 47 O    -0.00000    0.06137    0.02551
 48 O    -0.00000    0.00967    1.66679
 49 Mn   -0.00000    0.01085   -2.39907
 50 Mn   -0.00000    0.00057    2.74333
 51 O    -0.91646    0.00174   -1.01700
 52 O     0.91646    0.00174   -1.01700
 53 O    -0.00000    0.00630    0.46692
 54 O     0.00000   -0.01228   -0.63220
 55 Mn    0.00000   -0.15646    0.23861
 56 Mn   -0.00000    0.04003   -0.09190
 57 O    -0.02480    0.03517    0.04245
 58 O     0.02480    0.03517    0.04245
 59 O    -0.00000    0.07835    0.35286
 60 O     0.00000   -0.02713    0.03533
 61 Mn    0.00000   -0.00837   -0.04682
 62 Mn    0.00000   -0.01111   -0.00407
 63 O     0.00461   -0.00607    0.00846
 64 O    -0.00461   -0.00607    0.00846
 65 O    -0.00000    0.01221   -0.02960
 66 O    -0.00000    0.01610   -0.01645
 67 Mn    0.00000   -0.00272    0.03460
 68 Mn    0.00000   -0.07495    0.07989
 69 O     0.01010    0.00014   -0.01988
 70 O    -0.01010    0.00014   -0.01988
 71 O     0.00000   -0.02004   -0.08421
 72 N    -0.00000    0.30135    0.15298
 73 N     0.00000   -0.23689    0.25775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.348936   23.778119    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.453761   23.826704    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:50:12  -2.48   +inf  -566.339301    3      1      
iter:   2  05:53:09  -1.00  -2.04  -740.786786    3      1      
iter:   3  05:56:05  -1.97  -1.12  -600.285145    3      1      
iter:   4  05:59:01  -1.91  -1.47  -570.034249    3      1      
iter:   5  06:01:57  -2.06  -1.88  -565.751003    4      1      
iter:   6  06:04:52  -2.40  -2.21  -564.761547    3      1      
iter:   7  06:07:46  -2.43  -2.84  -565.630189    3      1      
iter:   8  06:10:41  -3.00  -2.16  -564.783063    3      1      
iter:   9  06:13:36  -3.39  -2.64  -564.712503    3      1      
iter:  10  06:16:31  -3.67  -2.87  -564.729631    3      1      
iter:  11  06:19:27  -3.86  -2.92  -564.693473    3      1      
iter:  12  06:22:23  -4.02  -3.26  -564.694113    3      1      
iter:  13  06:25:18  -4.16  -3.24  -564.687245    3      1      
iter:  14  06:28:14  -4.18  -3.37  -564.692549    3      1      
iter:  15  06:31:10  -4.56  -3.20  -564.723009    3      1      
iter:  16  06:34:05  -4.33  -2.91  -564.698432    3      1      
iter:  17  06:37:00  -4.71  -3.11  -564.686301    3      1      
iter:  18  06:39:56  -4.74  -3.53  -564.688404    3      1      
iter:  19  06:42:52  -5.15  -3.42  -564.689675    3      1      
iter:  20  06:45:47  -5.01  -3.36  -564.687173    3      1      
iter:  21  06:48:42  -4.76  -3.46  -564.708807    3      1      
iter:  22  06:51:36  -4.78  -2.94  -564.686794    2      1      
iter:  23  06:54:32  -5.06  -3.57  -564.688792    3      1      
iter:  24  06:57:27  -5.34  -3.32  -564.684943    3      1      
iter:  25  07:00:23  -5.57  -3.58  -564.683985    3      1      
iter:  26  07:03:18  -6.09  -3.73  -564.683986    2      1      
iter:  27  07:06:12  -5.80  -3.79  -564.684361    2      1      
iter:  28  07:09:08  -5.52  -3.76  -564.682273    2      1      
iter:  29  07:12:01  -5.03  -3.63  -564.694040    3      1      
iter:  30  07:14:57  -5.09  -3.08  -564.686463    3      1      
iter:  31  07:17:54  -5.31  -3.48  -564.685573    3      1      
iter:  32  07:20:49  -5.63  -3.58  -564.683226    3      1      
iter:  33  07:23:44  -6.35  -3.83  -564.683025    2      1      
iter:  34  07:26:39  -6.25  -3.87  -564.683672    2      1      
iter:  35  07:29:33  -6.01  -3.79  -564.684542    2      1      
iter:  36  07:32:27  -5.12  -3.55  -564.701779    3      1      
iter:  37  07:35:21  -5.10  -2.98  -564.682283    2      1      
iter:  38  07:38:15  -5.33  -3.77  -564.684028    3      1      
iter:  39  07:41:10  -5.78  -3.62  -564.682545    3      1      
iter:  40  07:44:05  -6.40  -4.08  -564.682191    2      1      
iter:  41  07:47:00  -7.21  -4.30  -564.682007    2      1      
iter:  42  07:49:55  -6.42  -4.46  -564.684114    2      1      
iter:  43  07:52:50  -6.40  -3.69  -564.682334    2      1      
iter:  44  07:55:45  -6.04  -4.08  -564.683168    3      1      
iter:  45  07:58:41  -5.91  -3.69  -564.681920    3      1      
iter:  46  08:01:35  -6.14  -4.04  -564.682092    2      1      
iter:  47  08:04:31  -6.63  -4.09  -564.682450    2      1      
iter:  48  08:07:26  -7.11  -4.18  -564.681821    2      1      
iter:  49  08:10:21  -7.42  -4.28  -564.682145    2      1      

Converged after 49 iterations.

Dipole moment: (-45.164352, -26.983824, 0.116161) |e|*Ang

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

Kinetic:       +341.499096
Potential:     -466.055849
External:        +0.000000
XC:            -466.490879
Entropy (-ST):   -2.955487
Local:          +27.843230
--------------------------
Free energy:   -566.159889
Extrapolated:  -564.682145

Fermi level: -5.91282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.96326    0.13856
  0   328     -5.91473    0.11217
  0   329     -5.91046    0.10980
  0   330     -5.90273    0.10551

  1   327     -5.96699    0.28098
  1   328     -5.95184    0.26503
  1   329     -5.94716    0.26001
  1   330     -5.92999    0.24126



Forces in eV/Ang:
  0 O    -0.00000    0.00605    1.72601
  1 Mn    0.00000   -0.04512   -2.46776
  2 Mn    0.00000   -0.00049    2.77170
  3 O    -0.91862   -0.00207   -1.01943
  4 O     0.91862   -0.00207   -1.01943
  5 O     0.00000   -0.00459    0.34991
  6 O     0.00000   -0.03438   -0.70586
  7 Mn   -0.00000    0.16600    0.24942
  8 Mn   -0.00000    0.01598   -0.64852
  9 O     0.02658   -0.05207   -0.01779
 10 O    -0.02658   -0.05207   -0.01779
 11 O    -0.00000    0.18549    0.33481
 12 O    -0.00000    0.02604   -0.02963
 13 Mn    0.00000   -0.03796   -0.00262
 14 Mn   -0.00000    0.01558    0.01742
 15 O    -0.00611    0.00160   -0.00250
 16 O     0.00611    0.00160   -0.00250
 17 O    -0.00000    0.03628    0.03064
 18 O    -0.00000    0.01429    0.00443
 19 Mn   -0.00000    0.02398    0.05212
 20 Mn    0.00000    0.00563   -0.37884
 21 O    -0.02759    0.13442    0.12512
 22 O     0.02759    0.13442    0.12512
 23 O    -0.00000    0.00923   -0.04595
 24 O     0.00000   -0.01276    1.68966
 25 Mn   -0.00000    0.02726   -2.49772
 26 Mn    0.00000   -0.00066    2.76599
 27 O    -0.92314   -0.00055   -1.01988
 28 O     0.92314   -0.00055   -1.01988
 29 O    -0.00000    0.00917    0.40083
 30 O    -0.00000    0.04795   -0.69503
 31 Mn    0.00000   -0.01131    0.29990
 32 Mn    0.00000   -0.09003   -0.31226
 33 O     0.02698    0.01681   -0.04698
 34 O    -0.02698    0.01681   -0.04698
 35 O     0.00000   -0.27514    0.32096
 36 O     0.00000    0.00111    0.04768
 37 Mn   -0.00000    0.03612   -0.04840
 38 Mn   -0.00000    0.01268    0.01310
 39 O    -0.02728   -0.00682    0.01112
 40 O     0.02728   -0.00682    0.01112
 41 O     0.00000   -0.00769   -0.00812
 42 O     0.00000   -0.01961    0.00844
 43 Mn    0.00000   -0.02219    0.01412
 44 Mn   -0.00000    0.09567    0.08290
 45 O    -0.02001   -0.17127   -0.04109
 46 O     0.02001   -0.17127   -0.04109
 47 O    -0.00000    0.06097    0.02507
 48 O    -0.00000    0.01015    1.66673
 49 Mn   -0.00000    0.01192   -2.39877
 50 Mn   -0.00000    0.00111    2.74393
 51 O    -0.91796    0.00256   -1.01778
 52 O     0.91796    0.00256   -1.01778
 53 O    -0.00000    0.00654    0.46694
 54 O     0.00000   -0.01221   -0.63517
 55 Mn    0.00000   -0.15563    0.23860
 56 Mn   -0.00000    0.03997   -0.09222
 57 O    -0.02436    0.03569    0.04234
 58 O     0.02436    0.03569    0.04234
 59 O    -0.00000    0.07833    0.35355
 60 O     0.00000   -0.02760    0.03661
 61 Mn    0.00000   -0.00899   -0.04855
 62 Mn    0.00000   -0.00920   -0.00373
 63 O     0.00390   -0.00488    0.00800
 64 O    -0.00390   -0.00488    0.00800
 65 O    -0.00000    0.01183   -0.03160
 66 O    -0.00000    0.01608   -0.01822
 67 Mn    0.00000   -0.00253    0.03063
 68 Mn    0.00000   -0.07381    0.08120
 69 O     0.01136   -0.00011   -0.02103
 70 O    -0.01136   -0.00011   -0.02103
 71 O     0.00000   -0.01969   -0.08267
 72 N    -0.00000    0.26653    0.13095
 73 N     0.00000   -0.15025    0.24068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.329050   23.768032    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.433186   23.834211    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:48  -2.49   +inf  -567.358373    3      1      
iter:   2  09:37:44  -0.60  -1.97  -816.294020    3      1      
iter:   3  09:40:39  -1.83  -1.06  -623.675145    4      1      
iter:   4  09:43:36  -1.77  -1.42  -575.683934    3      1      
iter:   5  09:46:31  -1.97  -1.76  -567.179973    4      1      
iter:   6  09:49:26  -2.20  -1.99  -564.920673    3      1      
iter:   7  09:52:20  -2.00  -2.57  -569.652517    3      1      
iter:   8  09:55:15  -2.60  -1.84  -565.296440    4      1      
iter:   9  09:58:09  -3.00  -2.28  -564.762485    3      1      
iter:  10  10:01:04  -3.35  -2.69  -564.785323    3      1      
iter:  11  10:03:59  -3.53  -2.74  -564.764577    3      1      
iter:  12  10:06:55  -3.61  -2.78  -564.724205    3      1      
iter:  13  10:09:51  -3.95  -2.96  -564.692778    3      1      
iter:  14  10:12:46  -3.99  -3.29  -564.716586    3      1      
iter:  15  10:15:42  -4.40  -2.92  -564.703149    3      1      
