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

User:   hao@node248.cluster
Date:   Wed Nov 10 08:56:03 2021
Arch:   x86_64
Pid:    60326
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: -859534.621067

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: 158.00 MiB
  Calculator: 1064.65 MiB
    Density: 76.14 MiB
      Arrays: 15.24 MiB
      Localized functions: 55.10 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.59 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.62 MiB
    Wavefunctions: 974.93 MiB
      Arrays psit_nG: 467.54 MiB
      Eigensolver: 498.14 MiB
      Projections: 1.68 MiB
      Projectors: 7.56 MiB

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

Number of atoms: 75
Number of atomic orbitals: 516
Number of bands in calculation: 403
Bands to converge: occupied states only
Number of valence electrons: 664

... initialized

Initializing position-dependent things.

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

                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.434903   23.353686    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.405781   24.530642    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.846813   24.280882    ( 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  08:59:52  +0.81   +inf  -624.236590    3      1      
iter:   2  09:02:34  +0.09  -1.08  -696.003905    3      1      
iter:   3  09:05:17  +0.07  -1.05  -952.577584    36     1      
iter:   4  09:07:57  -0.14  -0.92  -892.388708    37     1      
iter:   5  09:10:40  -0.53  -0.93  -757.610546    4      1      
iter:   6  09:13:20  -0.43  -1.15  -673.127156    3      1      
iter:   7  09:16:02  -0.13  -1.16  -684.715631    36     1      
iter:   8  09:18:45  -0.78  -1.15  -637.157928    36     1      
iter:   9  09:21:28  -1.14  -1.19  -600.916330    3      1      
iter:  10  09:24:10  -0.82  -1.27  -656.981778    33     1      
iter:  11  09:26:52  -0.04  -1.15  -769.521173    37     1      
iter:  12  09:29:36  -0.50  -1.17  -591.355203    36     1      
iter:  13  09:32:19  -0.49  -1.34  -618.860649    39     1      
iter:  14  09:35:02  -1.21  -1.31  -573.718887    36     1      
iter:  15  09:37:44  -1.30  -1.42  -572.736417    37     1      
iter:  16  09:40:27  -1.71  -1.48  -565.965043    3      1      
iter:  17  09:43:09  -1.79  -1.56  -566.236101    3      1      
iter:  18  09:45:53  -1.69  -1.57  -577.780856    34     1      
iter:  19  09:48:36  -1.65  -1.44  -576.961965    36     1      
iter:  20  09:51:20  -1.69  -1.48  -569.598370    36     1      
iter:  21  09:54:04  -1.73  -1.56  -566.535854    38     1      
iter:  22  09:56:46  -1.93  -1.65  -566.898226    3      1      
iter:  23  09:59:30  -2.03  -1.69  -566.025642    3      1      
iter:  24  10:02:12  -1.96  -1.72  -576.086411    2      1      
iter:  25  10:04:54  -1.44  -1.60  -620.077860    3      1      
iter:  26  10:07:37  -1.52  -1.35  -568.513609    34     1      
iter:  27  10:10:19  -2.18  -1.69  -568.873221    3      1      
iter:  28  10:13:01  -1.93  -1.71  -568.102761    3      1      
iter:  29  10:15:43  -2.23  -1.73  -566.208914    4      1      
iter:  30  10:18:26  -2.96  -1.77  -565.036942    3      1      
iter:  31  10:21:09  -2.81  -1.85  -565.375368    4      1      
iter:  32  10:23:51  -2.41  -1.85  -566.075359    3      1      
iter:  33  10:26:34  -2.22  -1.89  -572.199928    4      1      
iter:  34  10:29:17  -2.12  -1.71  -571.091883    3      1      
iter:  35  10:32:00  -1.96  -1.75  -571.015107    36     1      
iter:  36  10:34:44  -2.43  -1.73  -564.756287    4      1      
iter:  37  10:37:27  -2.65  -2.04  -564.668152    3      1      
iter:  38  10:40:10  -3.28  -2.07  -564.542203    3      1      
iter:  39  10:42:53  -3.28  -2.09  -564.638664    3      1      
iter:  40  10:45:37  -2.62  -2.13  -568.413549    4      1      
iter:  41  10:48:20  -2.11  -1.84  -579.033534    3      1      
iter:  42  10:51:04  -2.13  -1.58  -566.200416    4      1      
iter:  43  10:53:46  -2.43  -1.98  -564.997676    4      1      
iter:  44  10:56:28  -3.03  -2.12  -564.491715    3      1      
iter:  45  10:59:11  -3.72  -2.23  -564.494738    3      1      
iter:  46  11:01:54  -3.14  -2.24  -565.356715    3      1      
iter:  47  11:04:37  -2.65  -2.07  -568.961072    3      1      
iter:  48  11:07:20  -2.64  -1.80  -564.732925    3      1      
iter:  49  11:10:04  -3.02  -2.21  -564.967942    3      1      
iter:  50  11:12:45  -2.72  -2.18  -565.436671    3      1      
iter:  51  11:15:27  -3.02  -2.08  -564.490939    2      1      
iter:  52  11:18:10  -3.79  -2.32  -564.481516    3      1      
iter:  53  11:20:53  -2.91  -2.36  -568.251490    3      1      
iter:  54  11:23:36  -2.90  -1.85  -564.641786    3      1      
iter:  55  11:26:21  -3.07  -2.28  -564.887305    3      1      
iter:  56  11:29:06  -3.41  -2.21  -564.892785    3      1      
iter:  57  11:31:49  -2.76  -2.29  -565.565656    4      1      
iter:  58  11:34:34  -2.94  -2.12  -564.635492    3      1      
iter:  59  11:37:18  -2.98  -2.44  -565.577194    4      1      
iter:  60  11:40:01  -3.32  -2.14  -564.560712    3      1      
iter:  61  11:42:46  -3.61  -2.54  -564.542450    3      1      
iter:  62  11:45:30  -4.29  -2.52  -564.490595    2      1      
iter:  63  11:48:15  -4.03  -2.64  -564.521912    2      1      
iter:  64  11:50:59  -3.94  -2.60  -564.584272    3      1      
iter:  65  11:53:43  -3.65  -2.56  -564.878013    3      1      
iter:  66  11:56:28  -3.68  -2.33  -564.578259    3      1      
iter:  67  11:59:12  -3.12  -2.61  -565.530268    3      1      
iter:  68  12:01:56  -3.24  -2.16  -564.514658    4      1      
iter:  69  12:04:39  -3.98  -2.73  -564.480965    3      1      
iter:  70  12:07:20  -4.54  -2.81  -564.477364    2      1      
iter:  71  12:10:02  -4.59  -2.87  -564.515769    2      1      
iter:  72  12:12:45  -4.32  -2.72  -564.506195    3      1      
iter:  73  12:15:28  -4.07  -2.82  -564.565931    3      1      
iter:  74  12:18:12  -3.63  -2.68  -564.721112    2      1      
iter:  75  12:20:56  -3.72  -2.47  -564.526688    3      1      
iter:  76  12:23:41  -4.14  -2.81  -564.506250    3      1      
iter:  77  12:26:27  -4.63  -2.86  -564.485492    2      1      
iter:  78  12:29:13  -5.25  -3.03  -564.483289    3      1      
iter:  79  12:31:59  -5.28  -3.10  -564.484977    2      1      
iter:  80  12:34:42  -4.61  -3.11  -564.518385    2      1      
iter:  81  12:37:24  -4.49  -2.82  -564.491288    2      1      
iter:  82  12:40:06  -4.44  -3.02  -564.514191    2      1      
iter:  83  12:42:48  -4.50  -2.88  -564.503510    3      1      
iter:  84  12:45:31  -4.72  -3.00  -564.481660    3      1      
iter:  85  12:48:14  -5.07  -3.14  -564.483835    3      1      
iter:  86  12:50:57  -5.59  -3.19  -564.480706    2      1      
iter:  87  12:53:40  -5.57  -3.26  -564.484054    2      1      
iter:  88  12:56:22  -5.31  -3.22  -564.483393    2      1      
iter:  89  12:59:04  -5.01  -3.24  -564.487142    2      1      
iter:  90  13:01:45  -4.70  -3.19  -564.498640    3      1      
iter:  91  13:04:27  -4.78  -3.03  -564.485246    3      1      
iter:  92  13:07:10  -5.13  -3.19  -564.487183    3      1      
iter:  93  13:09:52  -5.46  -3.22  -564.483554    2      1      
iter:  94  13:12:35  -5.51  -3.30  -564.483679    2      1      
iter:  95  13:15:17  -5.87  -3.32  -564.482968    2      1      
iter:  96  13:18:00  -5.45  -3.41  -564.482493    2      1      
iter:  97  13:20:43  -5.44  -3.31  -564.484290    3      1      
iter:  98  13:23:26  -5.41  -3.36  -564.485501    2      1      
iter:  99  13:26:08  -5.53  -3.24  -564.483833    2      1      
iter: 100  13:28:49  -5.69  -3.33  -564.484027    2      1      
iter: 101  13:31:32  -6.02  -3.43  -564.481843    2      1      
iter: 102  13:34:15  -6.04  -3.49  -564.483608    2      1      
iter: 103  13:36:58  -5.94  -3.46  -564.482370    2      1      
iter: 104  13:39:41  -5.70  -3.46  -564.486064    2      1      
iter: 105  13:42:25  -5.65  -3.27  -564.483797    2      1      
iter: 106  13:45:08  -5.60  -3.38  -564.482498    2      1      
iter: 107  13:47:51  -5.70  -3.44  -564.483651    2      1      
iter: 108  13:50:35  -5.95  -3.52  -564.482847    2      1      
iter: 109  13:53:18  -6.02  -3.49  -564.483803    2      1      
iter: 110  13:55:59  -5.94  -3.51  -564.483911    2      1      
iter: 111  13:58:41  -5.87  -3.46  -564.483657    2      1      
iter: 112  14:01:24  -5.91  -3.47  -564.485062    2      1      
iter: 113  14:04:06  -5.67  -3.48  -564.482228    2      1      
iter: 114  14:06:49  -5.85  -3.51  -564.484000    2      1      
iter: 115  14:09:30  -5.94  -3.51  -564.482497    2      1      
iter: 116  14:12:12  -6.13  -3.58  -564.482427    2      1      
iter: 117  14:14:54  -6.15  -3.65  -564.482974    2      1      
iter: 118  14:17:36  -6.53  -3.63  -564.482605    2      1      
iter: 119  14:20:17  -6.00  -3.61  -564.484464    2      1      
iter: 120  14:22:57  -6.14  -3.55  -564.482870    2      1      
iter: 121  14:25:40  -6.14  -3.60  -564.483549    2      1      
iter: 122  14:28:25  -6.37  -3.64  -564.483155    2      1      
iter: 123  14:31:07  -6.19  -3.75  -564.482636    2      1      
iter: 124  14:33:51  -6.61  -3.72  -564.483199    2      1      
iter: 125  14:36:34  -6.31  -3.70  -564.482550    2      1      
iter: 126  14:39:17  -6.50  -3.68  -564.483250    2      1      
iter: 127  14:42:01  -6.54  -3.74  -564.482553    2      1      
iter: 128  14:44:45  -6.71  -3.76  -564.482500    2      1      
iter: 129  14:47:29  -6.45  -3.84  -564.483260    2      1      
iter: 130  14:50:13  -6.55  -3.76  -564.482730    2      1      
iter: 131  14:52:55  -6.56  -3.77  -564.483248    2      1      
iter: 132  14:55:38  -6.63  -3.78  -564.482388    2      1      
iter: 133  14:58:21  -6.72  -3.83  -564.483008    2      1      
iter: 134  15:01:05  -6.86  -3.81  -564.482895    2      1      
iter: 135  15:03:48  -6.72  -3.90  -564.482721    2      1      
iter: 136  15:06:31  -6.62  -3.77  -564.482895    2      1      
iter: 137  15:09:13  -6.76  -3.84  -564.482681    2      1      
iter: 138  15:11:56  -6.68  -3.88  -564.483312    2      1      
iter: 139  15:14:42  -6.64  -3.87  -564.482781    2      1      
iter: 140  15:17:25  -6.68  -3.80  -564.482627    2      1      
iter: 141  15:20:07  -6.80  -3.95  -564.483255    2      1      
iter: 142  15:22:47  -6.68  -3.77  -564.482789    2      1      
iter: 143  15:25:28  -6.93  -3.93  -564.482889    2      1      
iter: 144  15:28:11  -6.84  -3.96  -564.482412    2      1      
iter: 145  15:30:52  -6.66  -3.95  -564.483295    2      1      
iter: 146  15:33:24  -6.65  -3.82  -564.483028    2      1      
iter: 147  15:35:56  -6.80  -3.97  -564.482898    2      1      
iter: 148  15:38:27  -6.72  -3.82  -564.482738    2      1      
iter: 149  15:40:57  -7.04  -4.01  -564.482740    2      1      
iter: 150  15:43:28  -7.02  -4.04  -564.483098    2      1      
iter: 151  15:45:59  -6.82  -4.02  -564.482580    2      1      
iter: 152  15:48:31  -6.83  -3.94  -564.482741    2      1      
iter: 153  15:51:02  -6.98  -3.99  -564.483020    2      1      
iter: 154  15:53:33  -6.87  -3.94  -564.482934    2      1      
iter: 155  15:56:04  -7.17  -4.08  -564.482889    2      1      
iter: 156  15:58:35  -7.18  -4.10  -564.482612    2      1      
iter: 157  16:01:07  -7.14  -4.13  -564.483064    2      1      
iter: 158  16:03:40  -7.19  -4.07  -564.482883    2      1      
iter: 159  16:06:11  -7.40  -4.08  -564.482792    2      1      

Converged after 159 iterations.

Dipole moment: (-45.151616, -29.353911, 0.359908) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +349.268948
Potential:     -470.921480
External:        +0.000000
XC:            -469.645982
Entropy (-ST):   -3.032637
Local:          +28.332041
--------------------------
Free energy:   -565.999110
Extrapolated:  -564.482792

Fermi level: -5.66682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.69694    0.12772
  0   331     -5.67232    0.11417
  0   332     -5.64765    0.10050
  0   333     -5.63420    0.09315

  1   330     -5.74353    0.30352
  1   331     -5.69723    0.25576
  1   332     -5.67515    0.23147
  1   333     -5.66355    0.21859



Forces in eV/Ang:
  0 O    -0.00000    0.00557    1.70542
  1 Mn    0.00000   -0.04406   -2.39984
  2 Mn   -0.00000    0.00234    2.77193
  3 O    -0.92222   -0.00194   -1.01970
  4 O     0.92222   -0.00194   -1.01970
  5 O     0.00000   -0.02467    0.28000
  6 O     0.00000   -0.03638   -0.69679
  7 Mn   -0.00000    0.13691    0.13167
  8 Mn   -0.00000    0.08965   -0.58372
  9 O     0.04226   -0.07010   -0.03882
 10 O    -0.04226   -0.07010   -0.03882
 11 O    -0.00000    0.22569    0.27076
 12 O    -0.00000    0.07567    0.18495
 13 Mn    0.00000   -0.17897   -0.01984
 14 Mn   -0.00000    0.05244   -0.01867
 15 O    -0.03502   -0.01449    0.05667
 16 O     0.03502   -0.01449    0.05667
 17 O     0.00000   -0.02750   -0.15884
 18 O    -0.00000    0.08946    0.11235
 19 Mn    0.00000   -0.08059   -0.12345
 20 Mn   -0.00000    0.08365   -0.17881
 21 O    -0.04820    0.06030    0.04296
 22 O     0.04820    0.06030    0.04296
 23 O     0.00000   -0.12022    0.12601
 24 O     0.00000   -0.01182    1.67263
 25 Mn   -0.00000    0.02458   -2.52126
 26 Mn    0.00000   -0.00067    2.77443
 27 O    -0.92026   -0.00054   -1.02323
 28 O     0.92026   -0.00054   -1.02323
 29 O    -0.00000    0.02134    0.44975
 30 O    -0.00000    0.04587   -0.68992
 31 Mn    0.00000   -0.00539    0.17242
 32 Mn    0.00000   -0.08588   -0.23547
 33 O     0.07743    0.03395   -0.08637
 34 O    -0.07743    0.03395   -0.08637
 35 O     0.00000   -0.23689    0.23481
 36 O     0.00000   -0.11705   -0.08534
 37 Mn    0.00000   -0.09663    0.07249
 38 Mn    0.00000    0.00176   -0.01842
 39 O    -0.00073    0.01565   -0.03905
 40 O     0.00073    0.01565   -0.03905
 41 O     0.00000   -0.08392   -0.15186
 42 O     0.00000   -0.00792    0.00364
 43 Mn    0.00000   -0.15003   -0.43513
 44 Mn    0.00000   -0.12393   -3.00362
 45 O    -0.15724    0.23695    0.89509
 46 O     0.15724    0.23695    0.89509
 47 O     0.00000   -0.07155    0.28500
 48 O    -0.00000    0.00262    1.64023
 49 Mn   -0.00000    0.01054   -2.42930
 50 Mn    0.00000   -0.00068    2.73766
 51 O    -0.91671    0.00213   -1.01950
 52 O     0.91671    0.00213   -1.01950
 53 O    -0.00000    0.00882    0.40839
 54 O     0.00000   -0.00570   -0.61016
 55 Mn    0.00000   -0.14047    0.18748
 56 Mn   -0.00000    0.05206    0.07054
 57 O     0.02015    0.04599    0.01164
 58 O    -0.02015    0.04599    0.01164
 59 O    -0.00000    0.03330    0.18727
 60 O     0.00000   -0.03323   -0.10617
 61 Mn   -0.00000    0.30313    0.49984
 62 Mn    0.00000   -0.13695   -0.02711
 63 O    -0.02335    0.00881   -0.07279
 64 O     0.02335    0.00881   -0.07279
 65 O    -0.00000    0.03681   -0.04393
 66 O     0.00000   -0.08250    0.06861
 67 Mn   -0.00000    0.28013   -0.46528
 68 Mn    0.00000   -0.07791    0.09923
 69 O    -0.24420   -0.19331    0.92253
 70 O     0.24420   -0.19331    0.92253
 71 O    -0.00000    0.09304    0.22469
 72 N    -0.00000    0.55924   -0.86654
 73 N     0.00000   -0.23249    1.50080
 74 O     0.00000   -0.36411   -0.36695

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.436708   23.350834    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.405102   24.535492    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.845815   24.279430    ( 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  16:12:36  -3.07   +inf  -567.021122    3      1      
iter:   2  16:15:21  -0.59  -1.98  -814.188368    4      1      
iter:   3  16:18:05  -1.81  -1.05  -632.804074    37     1      
iter:   4  16:20:48  -1.87  -1.36  -589.630017    3      1      
iter:   5  16:23:29  -1.71  -1.56  -567.028000    4      1      
iter:   6  16:26:10  -2.13  -2.10  -565.924908    3      1      
iter:   7  16:28:51  -1.63  -2.12  -578.018774    36     1      
iter:   8  16:31:32  -2.20  -1.71  -565.388964    4      1      
iter:   9  16:34:13  -2.64  -2.27  -564.954452    3      1      
iter:  10  16:36:54  -3.14  -2.31  -564.568340    3      1      
iter:  11  16:39:36  -3.46  -2.77  -564.639054    3      1      
iter:  12  16:42:17  -3.30  -2.59  -564.995579    3      1      
iter:  13  16:44:58  -3.54  -2.35  -564.540363    3      1      
iter:  14  16:47:40  -4.00  -2.93  -564.520183    3      1      
iter:  15  16:50:22  -4.02  -3.10  -564.562117    2      1      
iter:  16  16:53:02  -4.28  -2.72  -564.506668    3      1      
iter:  17  16:55:44  -4.72  -3.27  -564.502961    2      1      
iter:  18  16:58:26  -4.64  -3.32  -564.495893    2      1      
iter:  19  17:01:09  -4.40  -3.61  -564.503311    2      1      
iter:  20  17:03:51  -4.72  -3.13  -564.496298    3      1      
iter:  21  17:06:34  -5.21  -3.47  -564.495717    2      1      
iter:  22  17:09:16  -5.39  -3.51  -564.494127    2      1      
iter:  23  17:11:58  -5.64  -3.62  -564.494060    2      1      
iter:  24  17:14:40  -5.82  -3.78  -564.493192    2      1      
iter:  25  17:17:21  -5.93  -3.83  -564.493568    2      1      
iter:  26  17:20:03  -5.88  -3.89  -564.493315    2      1      
iter:  27  17:22:45  -5.83  -3.82  -564.493440    2      1      
iter:  28  17:25:27  -5.80  -3.69  -564.494570    2      1      
iter:  29  17:28:08  -5.87  -3.74  -564.492919    2      1      
iter:  30  17:30:50  -6.16  -3.69  -564.492999    2      1      
iter:  31  17:33:32  -6.26  -3.94  -564.492834    2      1      
iter:  32  17:36:14  -6.46  -3.96  -564.492795    2      1      
iter:  33  17:38:56  -6.33  -4.01  -564.493164    2      1      
iter:  34  17:41:38  -6.35  -3.79  -564.492178    2      1      
iter:  35  17:44:20  -6.19  -3.94  -564.493897    2      1      
iter:  36  17:47:02  -6.31  -3.82  -564.493019    2      1      
iter:  37  17:49:37  -6.38  -3.95  -564.492902    2      1      
iter:  38  17:52:15  -6.64  -3.93  -564.492686    2      1      
iter:  39  17:54:58  -6.58  -4.01  -564.492656    2      1      
iter:  40  17:57:40  -6.81  -4.00  -564.493073    2      1      
iter:  41  18:00:21  -6.65  -4.11  -564.492352    2      1      
iter:  42  18:03:02  -6.78  -3.95  -564.492444    2      1      
iter:  43  18:05:44  -6.59  -4.16  -564.492705    2      1      
iter:  44  18:08:26  -6.79  -3.99  -564.492632    2      1      
iter:  45  18:11:07  -6.71  -4.15  -564.492879    2      1      
iter:  46  18:13:49  -7.00  -3.96  -564.492251    2      1      
iter:  47  18:16:31  -7.04  -4.15  -564.492782    2      1      
iter:  48  18:19:12  -7.14  -4.23  -564.492601    2      1      
iter:  49  18:21:53  -6.89  -4.27  -564.492627    2      1      
iter:  50  18:24:35  -6.96  -4.00  -564.492470    2      1      
iter:  51  18:27:16  -6.79  -4.14  -564.492310    2      1      
iter:  52  18:29:58  -7.00  -4.09  -564.492767    2      1      
iter:  53  18:32:41  -7.24  -4.27  -564.492385    2      1      
iter:  54  18:35:23  -7.34  -4.25  -564.492418    2      1      
iter:  55  18:38:05  -7.20  -4.24  -564.492510    2      1      
iter:  56  18:40:46  -7.25  -4.19  -564.492513    2      1      
iter:  57  18:43:29  -7.07  -4.33  -564.492722    2      1      
iter:  58  18:46:12  -7.08  -4.15  -564.492167    2      1      
iter:  59  18:48:55  -7.25  -4.22  -564.492503    2      1      
iter:  60  18:51:37  -7.30  -4.36  -564.492477    2      1      
iter:  61  18:54:20  -7.32  -4.31  -564.492468    2      1      
iter:  62  18:57:01  -7.43  -4.21  -564.492364    2      1      

Converged after 62 iterations.

Dipole moment: (-45.152260, -29.354754, 0.365052) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +348.195765
Potential:     -469.893937
External:        +0.000000
XC:            -469.529402
Entropy (-ST):   -3.032202
Local:          +28.251311
--------------------------
Free energy:   -566.008466
Extrapolated:  -564.492364

Fermi level: -5.66135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.69139    0.12767
  0   331     -5.66658    0.11401
  0   332     -5.64187    0.10032
  0   333     -5.62877    0.09317

  1   330     -5.73800    0.30345
  1   331     -5.69196    0.25597
  1   332     -5.66980    0.23160
  1   333     -5.65824    0.21877



Forces in eV/Ang:
  0 O    -0.00000    0.00570    1.71165
  1 Mn    0.00000   -0.04399   -2.39160
  2 Mn   -0.00000    0.00263    2.77385
  3 O    -0.92210   -0.00181   -1.01669
  4 O     0.92210   -0.00181   -1.01669
  5 O     0.00000   -0.02476    0.28034
  6 O     0.00000   -0.03604   -0.69612
  7 Mn   -0.00000    0.13710    0.13242
  8 Mn   -0.00000    0.08988   -0.58240
  9 O     0.04303   -0.07004   -0.03819
 10 O    -0.04303   -0.07004   -0.03819
 11 O    -0.00000    0.22597    0.27097
 12 O    -0.00000    0.07675    0.18512
 13 Mn    0.00000   -0.17794   -0.02082
 14 Mn   -0.00000    0.05365   -0.01763
 15 O    -0.03468   -0.01410    0.05702
 16 O     0.03468   -0.01410    0.05702
 17 O     0.00000   -0.02895   -0.15839
 18 O    -0.00000    0.08962    0.11420
 19 Mn    0.00000   -0.08112   -0.12126
 20 Mn   -0.00000    0.08297   -0.18238
 21 O    -0.04771    0.06027    0.04111
 22 O     0.04771    0.06027    0.04111
 23 O     0.00000   -0.11983    0.12968
 24 O     0.00000   -0.01177    1.67926
 25 Mn   -0.00000    0.02506   -2.51357
 26 Mn    0.00000   -0.00069    2.77644
 27 O    -0.92010   -0.00036   -1.02016
 28 O     0.92010   -0.00036   -1.02016
 29 O    -0.00000    0.02146    0.45000
 30 O    -0.00000    0.04567   -0.68937
 31 Mn    0.00000   -0.00518    0.17334
 32 Mn    0.00000   -0.08597   -0.23455
 33 O     0.07810    0.03414   -0.08593
 34 O    -0.07810    0.03414   -0.08593
 35 O     0.00000   -0.23701    0.23559
 36 O     0.00000   -0.11615   -0.08521
 37 Mn    0.00000   -0.09400    0.07492
 38 Mn    0.00000    0.00013   -0.01748
 39 O    -0.00060    0.01578   -0.03946
 40 O     0.00060    0.01578   -0.03946
 41 O     0.00000   -0.07999   -0.13042
 42 O     0.00000   -0.00772    0.00554
 43 Mn    0.00000   -0.15071   -0.43506
 44 Mn    0.00000   -0.12169   -2.99099
 45 O    -0.15533    0.24176    0.88991
 46 O     0.15533    0.24176    0.88991
 47 O     0.00000   -0.07135    0.28844
 48 O    -0.00000    0.00245    1.64693
 49 Mn   -0.00000    0.01005   -2.42130
 50 Mn    0.00000   -0.00096    2.73959
 51 O    -0.91661    0.00185   -1.01649
 52 O     0.91661    0.00185   -1.01649
 53 O    -0.00000    0.00886    0.40860
 54 O     0.00000   -0.00567   -0.60951
 55 Mn    0.00000   -0.14089    0.18833
 56 Mn   -0.00000    0.05167    0.07132
 57 O     0.02096    0.04569    0.01210
 58 O    -0.02096    0.04569    0.01210
 59 O    -0.00000    0.03311    0.18739
 60 O     0.00000   -0.03441   -0.10519
 61 Mn   -0.00000    0.30036    0.50166
 62 Mn    0.00000   -0.13676   -0.02747
 63 O    -0.02271    0.00815   -0.07288
 64 O     0.02271    0.00815   -0.07288
 65 O    -0.00000    0.03566   -0.04279
 66 O     0.00000   -0.08222    0.06998
 67 Mn   -0.00000    0.28110   -0.46481
 68 Mn    0.00000   -0.07771    0.09642
 69 O    -0.24270   -0.19735    0.91897
 70 O     0.24270   -0.19735    0.91897
 71 O    -0.00000    0.09297    0.22111
 72 N    -0.00000    0.58221   -0.30372
 73 N     0.00000   -0.13393    0.86883
 74 O     0.00000   -0.47156   -0.37493

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.441731   23.348825    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.404278   24.542147    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.842026   24.275563    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:41:41  -3.09   +inf  -564.889463    3      1      
iter:   2  21:44:25  -1.77  -2.39  -614.870649    3      1      
iter:   3  21:47:11  -2.55  -1.38  -571.368255    3      1      
iter:   4  21:49:56  -2.43  -1.78  -564.847027    3      1      
iter:   5  21:52:40  -2.89  -2.50  -564.895213    3      1      
iter:   6  21:55:22  -3.15  -2.38  -564.547390    3      1      
iter:   7  21:58:04  -3.17  -2.86  -564.679481    3      1      
iter:   8  22:00:43  -3.80  -2.55  -564.507744    3      1      
iter:   9  22:03:25  -4.22  -3.37  -564.505493    2      1      
iter:  10  22:06:08  -4.42  -3.58  -564.505968    2      1      
iter:  11  22:08:49  -4.47  -3.42  -564.510251    3      1      
iter:  12  22:11:30  -4.26  -3.33  -564.505240    3      1      
iter:  13  22:14:11  -4.31  -3.44  -564.559413    3      1      
iter:  14  22:16:53  -4.33  -2.82  -564.511647    3      1      
iter:  15  22:19:34  -4.71  -3.22  -564.505550    2      1      
iter:  16  22:22:15  -5.04  -3.45  -564.503455    2      1      
iter:  17  22:24:58  -5.27  -3.74  -564.502491    2      1      
iter:  18  22:27:37  -5.53  -3.71  -564.502920    2      1      
iter:  19  22:30:19  -5.50  -3.90  -564.502421    2      1      
iter:  20  22:33:01  -5.23  -3.64  -564.508424    2      1      
iter:  21  22:35:43  -5.44  -3.27  -564.503210    2      1      
iter:  22  22:38:26  -5.57  -3.76  -564.503030    2      1      
iter:  23  22:41:07  -5.71  -3.66  -564.503561    2      1      
iter:  24  22:43:50  -6.04  -3.74  -564.502195    2      1      
iter:  25  22:46:32  -6.30  -4.09  -564.502509    2      1      
iter:  26  22:49:15  -6.11  -4.07  -564.503612    2      1      
iter:  27  22:51:57  -5.95  -3.65  -564.502000    2      1      
iter:  28  22:54:37  -5.96  -3.75  -564.503038    2      1      
iter:  29  22:57:19  -5.90  -3.74  -564.502473    2      1      
iter:  30  23:00:01  -6.01  -3.72  -564.502576    2      1      
iter:  31  23:02:43  -6.53  -4.02  -564.502052    2      1      
iter:  32  23:05:25  -6.51  -4.11  -564.502400    2      1      
iter:  33  23:08:06  -6.34  -3.95  -564.503242    2      1      
iter:  34  23:10:48  -6.33  -3.88  -564.502234    2      1      
iter:  35  23:13:31  -6.33  -3.95  -564.502684    2      1      
iter:  36  23:16:13  -6.18  -3.79  -564.502001    2      1      
iter:  37  23:18:55  -6.55  -3.98  -564.502673    2      1      
iter:  38  23:21:36  -6.71  -4.02  -564.502175    2      1      
iter:  39  23:24:18  -6.67  -4.22  -564.501912    2      1      
iter:  40  23:27:00  -6.81  -4.14  -564.502318    2      1      
iter:  41  23:29:43  -6.95  -4.22  -564.502244    2      1      
iter:  42  23:32:25  -6.60  -4.02  -564.502617    2      1      
iter:  43  23:35:06  -6.72  -4.12  -564.501939    2      1      
iter:  44  23:37:48  -6.84  -4.04  -564.502209    2      1      
iter:  45  23:40:30  -6.88  -4.38  -564.502375    2      1      
iter:  46  23:43:12  -6.96  -4.25  -564.502033    2      1      
iter:  47  23:45:54  -7.23  -4.25  -564.502194    2      1      
iter:  48  23:48:34  -7.10  -4.24  -564.501887    2      1      
iter:  49  23:51:15  -7.02  -4.36  -564.502469    2      1      
iter:  50  23:53:57  -7.12  -4.18  -564.502119    2      1      
iter:  51  23:56:39  -7.02  -4.32  -564.502118    2      1      
iter:  52  23:59:21  -6.92  -4.33  -564.502425    2      1      
iter:  53  00:02:03  -7.11  -4.19  -564.502109    2      1      
iter:  54  00:04:45  -7.37  -4.44  -564.502351    2      1      
iter:  55  00:07:26  -7.20  -4.48  -564.501969    2      1      
iter:  56  00:10:07  -7.31  -4.23  -564.502155    2      1      
iter:  57  00:12:51  -7.31  -4.35  -564.502144    2      1      
iter:  58  00:15:32  -7.04  -4.42  -564.501978    2      1      
iter:  59  00:18:15  -7.06  -4.20  -564.502245    2      1      
iter:  60  00:20:58  -7.36  -4.52  -564.501972    2      1      
iter:  61  00:23:41  -7.18  -4.52  -564.502438    2      1      
iter:  62  00:26:23  -7.31  -4.20  -564.502198    2      1      
iter:  63  00:29:04  -7.57  -4.38  -564.502174    2      1      

Converged after 63 iterations.

Dipole moment: (-45.151814, -29.354580, 0.375438) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +347.179696
Potential:     -469.050870
External:        +0.000000
XC:            -469.368770
Entropy (-ST):   -3.030963
Local:          +28.253251
--------------------------
Free energy:   -566.017656
Extrapolated:  -564.502174

Fermi level: -5.64992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.67997    0.12768
  0   331     -5.65488    0.11387
  0   332     -5.62973    0.09993
  0   333     -5.61725    0.09312

  1   330     -5.72621    0.30310
  1   331     -5.68102    0.25651
  1   332     -5.65879    0.23208
  1   333     -5.64682    0.21878



Forces in eV/Ang:
  0 O    -0.00000    0.00585    1.70764
  1 Mn    0.00000   -0.04363   -2.39065
  2 Mn   -0.00000    0.00286    2.77589
  3 O    -0.92090   -0.00177   -1.01635
  4 O     0.92090   -0.00177   -1.01635
  5 O     0.00000   -0.02454    0.28133
  6 O     0.00000   -0.03644   -0.69470
  7 Mn   -0.00000    0.13705    0.13216
  8 Mn   -0.00000    0.09010   -0.58211
  9 O     0.04280   -0.07001   -0.03734
 10 O    -0.04280   -0.07001   -0.03734
 11 O    -0.00000    0.22550    0.27250
 12 O    -0.00000    0.07556    0.18641
 13 Mn    0.00000   -0.17696   -0.01986
 14 Mn   -0.00000    0.05296   -0.01530
 15 O    -0.03453   -0.01496    0.05778
 16 O     0.03453   -0.01496    0.05778
 17 O     0.00000   -0.02792   -0.15776
 18 O    -0.00000    0.08896    0.11267
 19 Mn    0.00000   -0.08177   -0.11299
 20 Mn   -0.00000    0.07879   -0.18693
 21 O    -0.04693    0.06048    0.04528
 22 O     0.04693    0.06048    0.04528
 23 O     0.00000   -0.12059    0.13063
 24 O     0.00000   -0.01195    1.67489
 25 Mn   -0.00000    0.02495   -2.51276
 26 Mn    0.00000   -0.00096    2.77844
 27 O    -0.91891   -0.00038   -1.01987
 28 O     0.91891   -0.00038   -1.01987
 29 O    -0.00000    0.02123    0.45099
 30 O    -0.00000    0.04590   -0.68798
 31 Mn    0.00000   -0.00524    0.17297
 32 Mn    0.00000   -0.08614   -0.23406
 33 O     0.07795    0.03399   -0.08505
 34 O    -0.07795    0.03399   -0.08505
 35 O     0.00000   -0.23674    0.23660
 36 O     0.00000   -0.11691   -0.08390
 37 Mn    0.00000   -0.09340    0.07500
 38 Mn    0.00000    0.00072   -0.01556
 39 O    -0.00030    0.01543   -0.03813
 40 O     0.00030    0.01543   -0.03813
 41 O     0.00000   -0.08355   -0.14272
 42 O     0.00000   -0.00747    0.00457
 43 Mn    0.00000   -0.15149   -0.43289
 44 Mn    0.00000   -0.11438   -3.00556
 45 O    -0.15690    0.24164    0.89418
 46 O     0.15690    0.24164    0.89418
 47 O     0.00000   -0.07131    0.28914
 48 O    -0.00000    0.00242    1.64269
 49 Mn   -0.00000    0.00981   -2.42025
 50 Mn    0.00000   -0.00092    2.74153
 51 O    -0.91540    0.00180   -1.01616
 52 O     0.91540    0.00180   -1.01616
 53 O    -0.00000    0.00874    0.40965
 54 O     0.00000   -0.00567   -0.60800
 55 Mn    0.00000   -0.14078    0.18804
 56 Mn   -0.00000    0.05191    0.07163
 57 O     0.02073    0.04587    0.01296
 58 O    -0.02073    0.04587    0.01296
 59 O    -0.00000    0.03333    0.18883
 60 O     0.00000   -0.03350   -0.10397
 61 Mn   -0.00000    0.29699    0.50236
 62 Mn    0.00000   -0.13596   -0.02562
 63 O    -0.02319    0.00939   -0.07178
 64 O     0.02319    0.00939   -0.07178
 65 O    -0.00000    0.03680   -0.04150
 66 O     0.00000   -0.08165    0.06877
 67 Mn   -0.00000    0.28052   -0.46049
 68 Mn    0.00000   -0.07582    0.09240
 69 O    -0.24483   -0.19670    0.92056
 70 O     0.24483   -0.19670    0.92056
 71 O    -0.00000    0.09380    0.22699
 72 N    -0.00000    0.55219    0.34378
 73 N     0.00000   -0.08538    0.15767
 74 O     0.00000   -0.50486   -0.35527

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.450580   23.353537    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.403361   24.545177    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.834323   24.269098    ( 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  01:15:36  -3.13   +inf  -564.806869    3      1      
iter:   2  01:18:18  -1.97  -2.46  -589.386943    34     1      
iter:   3  01:21:00  -2.44  -1.54  -566.851923    4      1      
iter:   4  01:23:44  -2.77  -2.02  -564.935322    4      1      
iter:   5  01:26:25  -3.08  -2.36  -564.527675    3      1      
iter:   6  01:29:07  -3.55  -3.18  -564.521435    2      1      
iter:   7  01:31:47  -3.84  -3.38  -564.523463    2      1      
iter:   8  01:34:29  -4.12  -3.36  -564.523437    3      1      
iter:   9  01:37:11  -4.28  -3.22  -564.535714    2      1      
iter:  10  01:39:52  -4.10  -3.05  -564.573891    2      1      
iter:  11  01:42:33  -4.49  -2.77  -564.519368    2      1      
iter:  12  01:45:14  -4.61  -3.42  -564.522578    3      1      
iter:  13  01:47:56  -4.93  -3.27  -564.516460    3      1      
iter:  14  01:50:36  -5.11  -3.44  -564.517886    3      1      
iter:  15  01:53:18  -5.11  -3.59  -564.516972    2      1      
iter:  16  01:56:01  -5.15  -3.58  -564.525563    3      1      
iter:  17  01:58:42  -5.14  -3.14  -564.515855    2      1      
iter:  18  02:01:24  -5.05  -3.63  -564.522649    2      1      
iter:  19  02:04:06  -5.22  -3.17  -564.517684    3      1      
iter:  20  02:06:48  -5.45  -3.64  -564.514344    2      1      
iter:  21  02:09:30  -5.61  -3.66  -564.515597    2      1      
iter:  22  02:12:12  -5.46  -3.68  -564.520118    2      1      
iter:  23  02:14:53  -5.56  -3.28  -564.515169    2      1      
iter:  24  02:17:36  -5.39  -3.74  -564.518535    2      1      
iter:  25  02:20:19  -5.40  -3.32  -564.515004    2      1      
iter:  26  02:23:02  -5.64  -3.51  -564.515807    3      1      
iter:  27  02:25:45  -5.92  -3.89  -564.514956    2      1      
iter:  28  02:28:27  -5.80  -3.69  -564.515062    2      1      
iter:  29  02:31:10  -5.87  -3.59  -564.514589    2      1      
iter:  30  02:33:53  -5.80  -3.95  -564.516675    2      1      
iter:  31  02:36:34  -5.70  -3.43  -564.515883    3      1      
iter:  32  02:39:16  -5.82  -3.76  -564.513916    2      1      
iter:  33  02:41:58  -6.04  -3.78  -564.514792    2      1      
iter:  34  02:44:41  -6.03  -3.80  -564.515192    2      1      
iter:  35  02:47:22  -6.08  -3.76  -564.514334    2      1      
iter:  36  02:50:03  -6.19  -3.90  -564.514386    2      1      
iter:  37  02:52:46  -6.12  -3.82  -564.514299    2      1      
iter:  38  02:55:28  -6.04  -3.77  -564.515189    2      1      
iter:  39  02:58:10  -6.18  -3.99  -564.514652    2      1      
iter:  40  03:00:51  -6.22  -3.69  -564.514018    2      1      
iter:  41  03:03:32  -6.20  -3.84  -564.514390    2      1      
iter:  42  03:06:14  -6.39  -4.01  -564.514663    2      1      
iter:  43  03:08:57  -6.37  -3.86  -564.514562    2      1      
iter:  44  03:11:40  -6.31  -4.07  -564.513797    2      1      
iter:  45  03:14:22  -6.32  -3.93  -564.514653    2      1      
iter:  46  03:17:04  -6.47  -3.85  -564.514626    2      1      
iter:  47  03:19:45  -6.41  -4.07  -564.514344    2      1      
iter:  48  03:22:27  -6.66  -3.84  -564.513933    2      1      
iter:  49  03:25:10  -6.68  -4.22  -564.514045    2      1      
iter:  50  03:27:50  -6.69  -4.07  -564.514493    2      1      
iter:  51  03:30:32  -6.55  -4.25  -564.514395    2      1      
iter:  52  03:33:14  -6.66  -3.82  -564.513918    2      1      
iter:  53  03:35:56  -6.52  -4.01  -564.514325    2      1      
iter:  54  03:38:38  -6.73  -3.92  -564.514221    2      1      
iter:  55  03:41:20  -6.82  -4.27  -564.514179    2      1      
iter:  56  03:44:02  -6.97  -4.18  -564.513965    2      1      
iter:  57  03:46:44  -6.63  -4.23  -564.514378    2      1      
iter:  58  03:49:27  -6.76  -3.99  -564.514353    2      1      
iter:  59  03:52:09  -6.78  -4.28  -564.514253    2      1      
iter:  60  03:54:51  -6.99  -3.88  -564.513933    2      1      
iter:  61  03:57:33  -7.05  -4.31  -564.514082    2      1      
iter:  62  04:00:15  -7.33  -4.34  -564.514196    2      1      
iter:  63  04:02:57  -6.98  -4.35  -564.514010    2      1      
iter:  64  04:05:40  -7.01  -4.21  -564.513884    2      1      
iter:  65  04:08:23  -6.57  -4.16  -564.514616    2      1      
iter:  66  04:11:07  -6.67  -3.77  -564.514213    2      1      
iter:  67  04:13:51  -6.89  -4.43  -564.514124    2      1      
iter:  68  04:16:33  -7.37  -4.15  -564.513999    2      1      
iter:  69  04:19:17  -7.39  -4.45  -564.514055    2      1      
iter:  70  04:22:01  -7.26  -4.38  -564.514252    2      1      
iter:  71  04:24:44  -7.00  -4.37  -564.514125    2      1      
iter:  72  04:27:27  -6.87  -4.08  -564.513846    2      1      
iter:  73  04:30:10  -6.83  -4.34  -564.514240    2      1      
iter:  74  04:32:53  -6.95  -4.00  -564.514199    2      1      
iter:  75  04:35:35  -7.36  -4.46  -564.514132    2      1      
iter:  76  04:38:17  -7.45  -4.49  -564.513972    2      1      

Converged after 76 iterations.

Dipole moment: (-45.151507, -29.351574, 0.386164) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +347.894021
Potential:     -469.564663
External:        +0.000000
XC:            -469.586448
Entropy (-ST):   -3.029939
Local:          +28.258087
--------------------------
Free energy:   -566.028941
Extrapolated:  -564.513972

Fermi level: -5.63894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.66908    0.12773
  0   331     -5.64418    0.11402
  0   332     -5.61974    0.10047
  0   333     -5.60650    0.09325

  1   330     -5.71569    0.30354
  1   331     -5.66956    0.25598
  1   332     -5.64741    0.23162
  1   333     -5.63591    0.21886



Forces in eV/Ang:
  0 O    -0.00000    0.00511    1.70812
  1 Mn    0.00000   -0.04423   -2.39178
  2 Mn   -0.00000    0.00223    2.77638
  3 O    -0.92165   -0.00216   -1.01617
  4 O     0.92165   -0.00216   -1.01617
  5 O     0.00000   -0.02496    0.28150
  6 O     0.00000   -0.03635   -0.69555
  7 Mn   -0.00000    0.13713    0.13209
  8 Mn   -0.00000    0.08999   -0.58266
  9 O     0.04284   -0.07009   -0.03786
 10 O    -0.04284   -0.07009   -0.03786
 11 O    -0.00000    0.22573    0.27081
 12 O    -0.00000    0.07620    0.18459
 13 Mn    0.00000   -0.17842   -0.01913
 14 Mn   -0.00000    0.05295   -0.01781
 15 O    -0.03468   -0.01407    0.05646
 16 O     0.03468   -0.01407    0.05646
 17 O     0.00000   -0.02740   -0.16057
 18 O    -0.00000    0.08975    0.11402
 19 Mn    0.00000   -0.08439   -0.13018
 20 Mn   -0.00000    0.07950   -0.19236
 21 O    -0.04778    0.06191    0.04361
 22 O     0.04778    0.06191    0.04361
 23 O     0.00000   -0.11866    0.12925
 24 O     0.00000   -0.01126    1.67535
 25 Mn   -0.00000    0.02488   -2.51241
 26 Mn    0.00000   -0.00042    2.77894
 27 O    -0.91968   -0.00045   -1.01968
 28 O     0.91968   -0.00045   -1.01968
 29 O    -0.00000    0.02161    0.45121
 30 O    -0.00000    0.04583   -0.68871
 31 Mn    0.00000   -0.00529    0.17303
 32 Mn    0.00000   -0.08596   -0.23470
 33 O     0.07798    0.03405   -0.08547
 34 O    -0.07798    0.03405   -0.08547
 35 O     0.00000   -0.23680    0.23493
 36 O     0.00000   -0.11773   -0.08486
 37 Mn    0.00000   -0.09542    0.07437
 38 Mn    0.00000    0.00112   -0.01720
 39 O    -0.00046    0.01575   -0.03930
 40 O     0.00046    0.01575   -0.03930
 41 O     0.00000   -0.08428   -0.14804
 42 O     0.00000   -0.00796    0.00574
 43 Mn    0.00000   -0.15011   -0.44604
 44 Mn    0.00000   -0.10519   -3.02938
 45 O    -0.15638    0.24329    0.89515
 46 O     0.15638    0.24329    0.89515
 47 O     0.00000   -0.07181    0.28965
 48 O    -0.00000    0.00250    1.64313
 49 Mn   -0.00000    0.01045   -2.42126
 50 Mn    0.00000   -0.00083    2.74207
 51 O    -0.91615    0.00226   -1.01597
 52 O     0.91615    0.00226   -1.01597
 53 O    -0.00000    0.00874    0.40959
 54 O     0.00000   -0.00568   -0.60930
 55 Mn    0.00000   -0.14081    0.18794
 56 Mn   -0.00000    0.05186    0.07138
 57 O     0.02077    0.04590    0.01247
 58 O    -0.02077    0.04590    0.01247
 59 O    -0.00000    0.03324    0.18717
 60 O     0.00000   -0.03372   -0.10671
 61 Mn   -0.00000    0.30088    0.50196
 62 Mn    0.00000   -0.13702   -0.02698
 63 O    -0.02321    0.00829   -0.07304
 64 O     0.02321    0.00829   -0.07304
 65 O    -0.00000    0.03642   -0.04360
 66 O     0.00000   -0.08296    0.06892
 67 Mn   -0.00000    0.28339   -0.47106
 68 Mn    0.00000   -0.07924    0.09116
 69 O    -0.24470   -0.19837    0.92147
 70 O     0.24470   -0.19837    0.92147
 71 O    -0.00000    0.09134    0.22658
 72 N    -0.00000    0.47565    0.12657
 73 N     0.00000   -0.21517    0.32037
 74 O     0.00000   -0.28681   -0.34054

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.460643   23.355970    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.399426   24.552094    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.827534   24.262242    ( 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  05:53:13  -2.94   +inf  -565.208567    3      1      
iter:   2  05:55:57  -1.46  -2.27  -643.568585    4      1      
iter:   3  05:58:37  -2.36  -1.32  -578.118679    3      1      
iter:   4  06:01:21  -2.15  -1.64  -565.466624    3      1      
iter:   5  06:04:04  -2.60  -2.30  -565.367260    3      1      
iter:   6  06:06:45  -2.90  -2.22  -564.653088    3      1      
iter:   7  06:09:27  -2.76  -2.66  -565.216512    4      1      
iter:   8  06:12:08  -3.41  -2.25  -564.537463    3      1      
iter:   9  06:14:48  -3.93  -3.26  -564.530443    2      1      
iter:  10  06:17:29  -4.22  -3.39  -564.538187    2      1      
iter:  11  06:20:10  -4.32  -3.18  -564.556483    3      1      
iter:  12  06:22:51  -4.27  -2.95  -564.531541    3      1      
iter:  13  06:25:33  -4.36  -3.27  -564.532274    3      1      
iter:  14  06:28:14  -4.11  -3.28  -564.580598    3      1      
iter:  15  06:30:56  -4.47  -2.78  -564.528239    3      1      
iter:  16  06:33:38  -4.85  -3.48  -564.527376    2      1      
iter:  17  06:36:20  -5.09  -3.42  -564.525841    2      1      
iter:  18  06:39:03  -5.26  -3.46  -564.526072    3      1      
iter:  19  06:41:45  -5.52  -3.78  -564.524747    2      1      
iter:  20  06:44:28  -5.12  -3.75  -564.530514    3      1      
iter:  21  06:47:12  -5.27  -3.29  -564.525639    2      1      
iter:  22  06:49:55  -5.31  -3.69  -564.525949    2      1      
iter:  23  06:52:37  -5.40  -3.61  -564.530710    2      1      
iter:  24  06:55:20  -5.44  -3.31  -564.524786    2      1      
iter:  25  06:58:02  -5.77  -3.55  -564.524727    2      1      
iter:  26  07:00:44  -5.94  -4.09  -564.524955    2      1      
iter:  27  07:03:25  -5.89  -3.73  -564.524984    2      1      
iter:  28  07:06:08  -5.73  -3.86  -564.524940    2      1      
iter:  29  07:08:51  -5.47  -3.76  -564.528066    2      1      
iter:  30  07:11:33  -5.44  -3.30  -564.527543    3      1      
iter:  31  07:14:14  -5.69  -3.56  -564.524492    2      1      
iter:  32  07:16:58  -6.31  -3.75  -564.524105    2      1      
iter:  33  07:19:40  -6.28  -4.09  -564.524479    2      1      
iter:  34  07:22:23  -6.11  -4.09  -564.524731    2      1      
iter:  35  07:25:06  -5.91  -3.71  -564.526634    2      1      
iter:  36  07:27:47  -5.86  -3.56  -564.523969    2      1      
iter:  37  07:30:30  -5.69  -3.72  -564.526504    2      1      
iter:  38  07:33:13  -6.06  -3.50  -564.524650    2      1      
iter:  39  07:35:54  -6.29  -4.08  -564.524180    2      1      
iter:  40  07:38:36  -6.49  -4.05  -564.524348    2      1      
iter:  41  07:41:18  -6.62  -3.97  -564.523901    2      1      
iter:  42  07:44:00  -6.58  -4.02  -564.524731    2      1      
iter:  43  07:46:41  -6.08  -4.08  -564.525334    2      1      
iter:  44  07:49:24  -6.35  -3.64  -564.523931    2      1      
iter:  45  07:52:07  -6.43  -4.18  -564.524394    2      1      
iter:  46  07:54:49  -6.60  -3.96  -564.524280    2      1      
iter:  47  07:57:30  -6.97  -4.00  -564.524357    2      1      
iter:  48  08:00:13  -7.11  -4.24  -564.523940    2      1      
iter:  49  08:02:56  -6.46  -4.27  -564.524330    2      1      
iter:  50  08:05:38  -6.62  -3.99  -564.524304    2      1      
iter:  51  08:08:20  -6.73  -4.37  -564.524298    2      1      
iter:  52  08:11:01  -6.53  -3.88  -564.524119    2      1      
iter:  53  08:13:44  -6.75  -4.03  -564.523856    2      1      
iter:  54  08:16:25  -7.16  -4.22  -564.524207    2      1      
iter:  55  08:19:08  -7.24  -4.52  -564.524238    2      1      
iter:  56  08:21:50  -7.01  -4.37  -564.523965    2      1      
iter:  57  08:24:31  -6.60  -4.36  -564.524718    2      1      
iter:  58  08:27:13  -6.47  -3.82  -564.524386    2      1      
iter:  59  08:29:57  -6.41  -4.00  -564.524662    2      1      
iter:  60  08:32:38  -6.62  -4.04  -564.523817    2      1      
iter:  61  08:35:20  -7.16  -4.31  -564.523967    2      1      
iter:  62  08:38:01  -7.07  -4.43  -564.524155    2      1      
iter:  63  08:40:42  -7.29  -4.33  -564.523984    2      1      
iter:  64  08:43:24  -7.31  -4.42  -564.523954    2      1      
iter:  65  08:46:09  -7.19  -4.28  -564.523985    2      1      
iter:  66  08:48:52  -6.74  -4.38  -564.524695    2      1      
iter:  67  08:51:33  -7.05  -4.17  -564.524175    2      1      
iter:  68  08:54:13  -7.16  -4.55  -564.524048    2      1      
iter:  69  08:56:55  -7.78  -4.29  -564.524058    2      1      

Converged after 69 iterations.

Dipole moment: (-45.151430, -29.350961, 0.394934) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +347.744985
Potential:     -469.418487
External:        +0.000000
XC:            -469.589892
Entropy (-ST):   -3.029552
Local:          +28.254112
--------------------------
Free energy:   -566.038833
Extrapolated:  -564.524058

Fermi level: -5.63041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.66062    0.12777
  0   331     -5.63547    0.11392
  0   332     -5.61097    0.10035
  0   333     -5.59790    0.09321

  1   330     -5.70704    0.30343
  1   331     -5.66131    0.25628
  1   332     -5.63899    0.23175
  1   333     -5.62744    0.21893



Forces in eV/Ang:
  0 O    -0.00000    0.00540    1.70690
  1 Mn    0.00000   -0.04392   -2.39186
  2 Mn   -0.00000    0.00245    2.77655
  3 O    -0.92118   -0.00194   -1.01668
  4 O     0.92118   -0.00194   -1.01668
  5 O     0.00000   -0.02471    0.28140
  6 O     0.00000   -0.03640   -0.69526
  7 Mn   -0.00000    0.13700    0.13217
  8 Mn   -0.00000    0.09010   -0.58271
  9 O     0.04286   -0.07005   -0.03766
 10 O    -0.04286   -0.07005   -0.03766
 11 O    -0.00000    0.22564    0.27164
 12 O    -0.00000    0.07578    0.18509
 13 Mn    0.00000   -0.17862   -0.01844
 14 Mn   -0.00000    0.05255   -0.01701
 15 O    -0.03462   -0.01423    0.05743
 16 O     0.03462   -0.01423    0.05743
 17 O     0.00000   -0.02713   -0.16097
 18 O    -0.00000    0.09019    0.11473
 19 Mn    0.00000   -0.08552   -0.12460
 20 Mn   -0.00000    0.07600   -0.18950
 21 O    -0.04888    0.06366    0.04604
 22 O     0.04888    0.06366    0.04604
 23 O     0.00000   -0.11757    0.13636
 24 O     0.00000   -0.01161    1.67411
 25 Mn   -0.00000    0.02487   -2.51296
 26 Mn    0.00000   -0.00066    2.77908
 27 O    -0.91923   -0.00045   -1.02021
 28 O     0.91923   -0.00045   -1.02021
 29 O    -0.00000    0.02135    0.45112
 30 O    -0.00000    0.04590   -0.68848
 31 Mn    0.00000   -0.00526    0.17290
 32 Mn    0.00000   -0.08586   -0.23484
 33 O     0.07796    0.03409   -0.08531
 34 O    -0.07796    0.03409   -0.08531
 35 O     0.00000   -0.23680    0.23569
 36 O     0.00000   -0.11817   -0.08405
 37 Mn    0.00000   -0.09545    0.07565
 38 Mn    0.00000    0.00180   -0.01678
 39 O    -0.00002    0.01553   -0.03821
 40 O     0.00002    0.01553   -0.03821
 41 O     0.00000   -0.08582   -0.14468
 42 O     0.00000   -0.00829    0.00670
 43 Mn    0.00000   -0.15007   -0.44286
 44 Mn    0.00000   -0.09970   -3.02122
 45 O    -0.15884    0.24494    0.89941
 46 O     0.15884    0.24494    0.89941
 47 O     0.00000   -0.07287    0.29382
 48 O    -0.00000    0.00252    1.64185
 49 Mn   -0.00000    0.01017   -2.42125
 50 Mn    0.00000   -0.00082    2.74226
 51 O    -0.91568    0.00205   -1.01647
 52 O     0.91568    0.00205   -1.01647
 53 O    -0.00000    0.00870    0.40944
 54 O     0.00000   -0.00570   -0.60869
 55 Mn    0.00000   -0.14074    0.18801
 56 Mn   -0.00000    0.05188    0.07131
 57 O     0.02075    0.04583    0.01267
 58 O    -0.02075    0.04583    0.01267
 59 O    -0.00000    0.03330    0.18816
 60 O     0.00000   -0.03384   -0.10626
 61 Mn   -0.00000    0.30238    0.50273
 62 Mn    0.00000   -0.13711   -0.02631
 63 O    -0.02337    0.00862   -0.07203
 64 O     0.02337    0.00862   -0.07203
 65 O    -0.00000    0.03675   -0.04146
 66 O     0.00000   -0.08267    0.06937
 67 Mn   -0.00000    0.28374   -0.46806
 68 Mn    0.00000   -0.07845    0.09210
 69 O    -0.24582   -0.20037    0.92140
 70 O     0.24582   -0.20037    0.92140
 71 O    -0.00000    0.09188    0.22978
 72 N    -0.00000    0.32046    0.39062
 73 N     0.00000   -0.23031    0.05652
 74 O     0.00000   -0.11362   -0.26617

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.470833   23.363053    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.393909   24.556978    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.821911   24.254892    ( 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  10:04:24  -3.03   +inf  -564.725200    3      1      
iter:   2  10:07:06  -2.08  -2.52  -593.161079    3      1      
iter:   3  10:09:48  -2.53  -1.49  -565.014723    3      1      
iter:   4  10:12:32  -3.05  -2.39  -564.735596    3      1      
iter:   5  10:15:18  -3.39  -2.53  -564.554721    3      1      
iter:   6  10:18:02  -3.55  -3.02  -564.541873    3      1      
iter:   7  10:20:45  -3.97  -3.23  -564.543726    2      1      
iter:   8  10:23:29  -4.27  -3.25  -564.536447    2      1      
iter:   9  10:26:13  -4.19  -3.42  -564.556544    2      1      
iter:  10  10:28:58  -4.23  -3.00  -564.555623    3      1      
iter:  11  10:31:41  -4.39  -2.97  -564.548257    3      1      
iter:  12  10:34:24  -4.49  -3.14  -564.558624    2      1      
iter:  13  10:37:07  -4.61  -2.93  -564.537360    2      1      
iter:  14  10:39:48  -4.95  -3.28  -564.535302    3      1      
iter:  15  10:42:30  -5.23  -3.64  -564.535225    2      1      
iter:  16  10:45:15  -5.09  -3.48  -564.537166    2      1      
iter:  17  10:47:57  -5.15  -3.49  -564.535026    3      1      
iter:  18  10:50:40  -4.87  -3.32  -564.551260    3      1      
iter:  19  10:53:23  -4.98  -2.99  -564.534694    2      1      
iter:  20  10:56:05  -5.37  -3.69  -564.533944    2      1      
iter:  21  10:58:47  -5.70  -3.49  -564.533024    2      1      
iter:  22  11:01:29  -5.81  -3.79  -564.532181    2      1      
iter:  23  11:04:10  -5.55  -3.74  -564.536161    3      1      
iter:  24  11:06:52  -5.34  -3.52  -564.538447    2      1      
iter:  25  11:09:35  -5.46  -3.25  -564.532639    2      1      
iter:  26  11:12:17  -5.48  -3.77  -564.535312    2      1      
iter:  27  11:14:59  -5.71  -3.55  -564.533093    2      1      
iter:  28  11:17:40  -6.12  -3.70  -564.533118    2      1      
iter:  29  11:20:22  -6.10  -4.10  -564.532378    2      1      
iter:  30  11:23:04  -6.12  -3.78  -564.532512    2      1      
iter:  31  11:25:47  -6.17  -3.88  -564.533320    2      1      
iter:  32  11:28:29  -5.87  -3.74  -564.532943    2      1      
iter:  33  11:31:13  -5.83  -3.75  -564.533630    2      1      
iter:  34  11:33:56  -5.96  -3.69  -564.532492    2      1      
iter:  35  11:36:38  -6.04  -3.74  -564.533540    2      1      
iter:  36  11:39:20  -6.24  -3.87  -564.533178    2      1      
iter:  37  11:42:03  -6.39  -3.83  -564.532192    2      1      
iter:  38  11:44:45  -6.46  -4.11  -564.532638    2      1      
iter:  39  11:47:28  -6.22  -3.99  -564.532742    2      1      
iter:  40  11:50:11  -6.07  -3.78  -564.533576    2      1      
iter:  41  11:52:55  -6.09  -3.70  -564.532229    2      1      
iter:  42  11:55:39  -6.32  -3.81  -564.532127    2      1      
iter:  43  11:58:22  -6.36  -4.08  -564.532993    2      1      
iter:  44  12:01:04  -6.65  -4.10  -564.532495    2      1      
iter:  45  12:03:46  -6.64  -4.18  -564.532638    2      1      
iter:  46  12:06:29  -6.55  -4.17  -564.532790    2      1      
iter:  47  12:09:12  -6.60  -3.76  -564.532920    2      1      
iter:  48  12:11:56  -6.74  -4.07  -564.532682    2      1      
iter:  49  12:14:40  -6.47  -4.28  -564.531950    2      1      
iter:  50  12:17:23  -6.67  -4.06  -564.532661    2      1      
iter:  51  12:20:06  -6.74  -3.96  -564.532465    2      1      
iter:  52  12:22:49  -6.62  -4.12  -564.532778    2      1      
iter:  53  12:25:32  -6.80  -3.94  -564.532255    2      1      
iter:  54  12:28:15  -7.20  -4.19  -564.532297    2      1      
iter:  55  12:30:58  -6.85  -4.36  -564.532860    2      1      
iter:  56  12:33:40  -6.88  -4.27  -564.532297    2      1      
iter:  57  12:36:23  -7.02  -4.19  -564.532344    2      1      
iter:  58  12:39:06  -6.89  -4.31  -564.532551    2      1      
iter:  59  12:41:49  -6.94  -4.00  -564.532562    2      1      
iter:  60  12:44:32  -7.36  -4.32  -564.532447    2      1      
iter:  61  12:47:16  -7.32  -4.53  -564.532194    2      1      
iter:  62  12:50:00  -7.29  -4.35  -564.532579    2      1      
iter:  63  12:52:44  -7.39  -4.33  -564.532488    2      1      
iter:  64  12:55:28  -6.92  -4.47  -564.532466    2      1      
iter:  65  12:58:12  -6.93  -4.18  -564.532364    2      1      
iter:  66  13:00:55  -7.19  -4.26  -564.532430    2      1      
iter:  67  13:03:39  -7.41  -4.25  -564.532614    2      1      

Converged after 67 iterations.

Dipole moment: (-45.151407, -29.349080, 0.395622) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +348.250153
Potential:     -469.781028
External:        +0.000000
XC:            -469.742603
Entropy (-ST):   -3.029048
Local:          +28.255388
--------------------------
Free energy:   -566.047138
Extrapolated:  -564.532614

Fermi level: -5.62997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.66033    0.12785
  0   331     -5.63496    0.11388
  0   332     -5.61029    0.10021
  0   333     -5.59733    0.09314

  1   330     -5.70646    0.30329
  1   331     -5.66104    0.25646
  1   332     -5.63873    0.23194
  1   333     -5.62695    0.21886



Forces in eV/Ang:
  0 O    -0.00000    0.00591    1.70566
  1 Mn    0.00000   -0.04347   -2.39537
  2 Mn   -0.00000    0.00286    2.77545
  3 O    -0.92028   -0.00165   -1.01738
  4 O     0.92028   -0.00165   -1.01738
  5 O     0.00000   -0.02438    0.27963
  6 O     0.00000   -0.03651   -0.69646
  7 Mn   -0.00000    0.13692    0.13172
  8 Mn   -0.00000    0.08996   -0.58274
  9 O     0.04252   -0.06992   -0.03801
 10 O    -0.04252   -0.06992   -0.03801
 11 O    -0.00000    0.22568    0.27244
 12 O    -0.00000    0.07580    0.18522
 13 Mn    0.00000   -0.17941   -0.01761
 14 Mn   -0.00000    0.05277   -0.01612
 15 O    -0.03454   -0.01379    0.05838
 16 O     0.03454   -0.01379    0.05838
 17 O     0.00000   -0.02668   -0.16005
 18 O    -0.00000    0.09031    0.11540
 19 Mn    0.00000   -0.08678   -0.11927
 20 Mn   -0.00000    0.07125   -0.19341
 21 O    -0.05068    0.06541    0.04867
 22 O     0.05068    0.06541    0.04867
 23 O     0.00000   -0.11905    0.13540
 24 O     0.00000   -0.01210    1.67284
 25 Mn   -0.00000    0.02479   -2.51745
 26 Mn    0.00000   -0.00108    2.77795
 27 O    -0.91824   -0.00046   -1.02089
 28 O     0.91824   -0.00046   -1.02089
 29 O    -0.00000    0.02109    0.44924
 30 O    -0.00000    0.04599   -0.68968
 31 Mn    0.00000   -0.00527    0.17222
 32 Mn    0.00000   -0.08590   -0.23480
 33 O     0.07765    0.03399   -0.08572
 34 O    -0.07765    0.03399   -0.08572
 35 O     0.00000   -0.23689    0.23664
 36 O     0.00000   -0.11854   -0.08313
 37 Mn    0.00000   -0.09622    0.07656
 38 Mn    0.00000    0.00173   -0.01628
 39 O    -0.00007    0.01562   -0.03744
 40 O     0.00007    0.01562   -0.03744
 41 O     0.00000   -0.08663   -0.14469
 42 O     0.00000   -0.00833    0.00786
 43 Mn    0.00000   -0.15024   -0.44361
 44 Mn    0.00000   -0.09316   -3.02910
 45 O    -0.15970    0.24396    0.90169
 46 O     0.15970    0.24396    0.90169
 47 O     0.00000   -0.07203    0.29329
 48 O    -0.00000    0.00250    1.64080
 49 Mn   -0.00000    0.00982   -2.42480
 50 Mn    0.00000   -0.00080    2.74105
 51 O    -0.91478    0.00176   -1.01719
 52 O     0.91478    0.00176   -1.01719
 53 O    -0.00000    0.00862    0.40742
 54 O     0.00000   -0.00567   -0.60962
 55 Mn    0.00000   -0.14068    0.18753
 56 Mn   -0.00000    0.05222    0.07122
 57 O     0.02042    0.04581    0.01228
 58 O    -0.02042    0.04581    0.01228
 59 O    -0.00000    0.03336    0.18888
 60 O     0.00000   -0.03398   -0.10630
 61 Mn   -0.00000    0.30428    0.50279
 62 Mn    0.00000   -0.13759   -0.02564
 63 O    -0.02332    0.00826   -0.07126
 64 O     0.02332    0.00826   -0.07126
 65 O    -0.00000    0.03660   -0.03933
 66 O     0.00000   -0.08197    0.07038
 67 Mn   -0.00000    0.28396   -0.46503
 68 Mn    0.00000   -0.07622    0.09104
 69 O    -0.24619   -0.20030    0.92236
 70 O     0.24619   -0.20030    0.92236
 71 O    -0.00000    0.09277    0.22884
 72 N    -0.00000    0.21676    0.25133
 73 N     0.00000   -0.25718    0.14034
 74 O    -0.00000    0.10659   -0.23705

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.480850   23.370889    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.387136   24.562313    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.817905   24.247630    ( 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  14:24:08  -2.98   +inf  -564.693354    3      1      
iter:   2  14:26:52  -2.41  -2.59  -572.784423    36     1      
iter:   3  14:29:35  -2.56  -1.81  -567.253833    4      1      
iter:   4  14:32:19  -2.95  -1.98  -564.739490    3      1      
iter:   5  14:35:02  -3.40  -2.59  -564.555930    3      1      
iter:   6  14:37:46  -3.74  -3.10  -564.545485    3      1      
iter:   7  14:40:28  -3.91  -3.34  -564.548121    2      1      
iter:   8  14:43:12  -4.18  -3.15  -564.547191    3      1      
iter:   9  14:45:56  -4.16  -3.31  -564.599551    3      1      
iter:  10  14:48:39  -4.30  -2.81  -564.550468    2      1      
iter:  11  14:51:22  -4.02  -3.18  -564.572725    3      1      
iter:  12  14:54:05  -4.40  -2.85  -564.542651    3      1      
iter:  13  14:56:48  -4.77  -3.35  -564.543933    3      1      
iter:  14  14:59:31  -5.09  -3.33  -564.540341    2      1      
iter:  15  15:02:14  -5.16  -3.61  -564.538658    2      1      
iter:  16  15:04:58  -5.24  -3.59  -564.541960    2      1      
iter:  17  15:07:41  -5.15  -3.41  -564.544331    2      1      
iter:  18  15:10:25  -5.15  -3.42  -564.541623    2      1      
iter:  19  15:13:09  -5.13  -3.51  -564.542928    2      1      
iter:  20  15:15:53  -5.39  -3.26  -564.538321    3      1      
iter:  21  15:18:37  -5.76  -3.81  -564.539460    2      1      
iter:  22  15:21:19  -5.80  -3.90  -564.539690    2      1      
iter:  23  15:24:03  -5.82  -3.62  -564.538234    2      1      
iter:  24  15:26:45  -5.80  -3.74  -564.538581    2      1      
iter:  25  15:29:29  -5.55  -3.76  -564.543667    3      1      
iter:  26  15:32:11  -5.54  -3.40  -564.540119    2      1      
iter:  27  15:34:56  -5.79  -3.72  -564.538603    2      1      
iter:  28  15:37:39  -6.03  -3.79  -564.538605    2      1      
iter:  29  15:40:25  -6.21  -3.79  -564.538956    2      1      
iter:  30  15:43:09  -6.37  -3.95  -564.538818    2      1      
iter:  31  15:45:53  -6.06  -4.09  -564.538963    2      1      
iter:  32  15:48:38  -5.96  -3.60  -564.538140    2      1      
iter:  33  15:51:21  -6.01  -3.92  -564.539172    2      1      
iter:  34  15:54:04  -6.03  -3.95  -564.539759    2      1      
iter:  35  15:56:47  -6.18  -3.69  -564.538367    2      1      
iter:  36  15:59:29  -6.53  -4.02  -564.538383    2      1      
iter:  37  16:02:10  -6.52  -3.94  -564.538944    2      1      
iter:  38  16:04:53  -6.53  -3.99  -564.538837    2      1      
iter:  39  16:07:37  -6.45  -4.10  -564.538237    2      1      
iter:  40  16:10:20  -6.13  -4.02  -564.538325    2      1      
iter:  41  16:13:04  -6.18  -3.75  -564.538981    2      1      
iter:  42  16:15:48  -6.41  -3.87  -564.538834    2      1      
iter:  43  16:18:30  -6.64  -3.99  -564.538413    2      1      
iter:  44  16:21:10  -6.88  -4.08  -564.538198    2      1      
iter:  45  16:23:50  -6.95  -4.34  -564.538626    2      1      
iter:  46  16:26:32  -6.51  -4.30  -564.539110    2      1      
iter:  47  16:29:13  -6.39  -3.92  -564.538342    2      1      
iter:  48  16:31:55  -6.40  -3.91  -564.538435    2      1      
iter:  49  16:34:36  -6.67  -3.83  -564.538356    2      1      
iter:  50  16:37:18  -6.84  -4.37  -564.538583    2      1      
iter:  51  16:40:00  -7.13  -4.34  -564.538259    2      1      
iter:  52  16:42:42  -6.94  -4.28  -564.538143    2      1      
iter:  53  16:45:25  -6.73  -4.11  -564.538858    2      1      
iter:  54  16:48:07  -6.51  -3.97  -564.538830    2      1      
iter:  55  16:50:47  -6.82  -3.88  -564.538483    2      1      
iter:  56  16:53:26  -6.76  -4.32  -564.538152    2      1      
iter:  57  16:56:04  -6.95  -4.29  -564.538504    2      1      
iter:  58  16:58:44  -7.08  -4.44  -564.538669    2      1      
iter:  59  17:01:23  -6.97  -4.26  -564.538203    2      1      
iter:  60  17:04:02  -6.80  -4.16  -564.538492    2      1      
iter:  61  17:06:41  -7.30  -3.97  -564.538321    2      1      
iter:  62  17:09:21  -7.01  -4.27  -564.538586    2      1      
iter:  63  17:12:01  -6.98  -4.36  -564.538268    2      1      
iter:  64  17:14:40  -7.11  -4.39  -564.538186    2      1      
iter:  65  17:17:19  -7.08  -4.26  -564.538634    2      1      
iter:  66  17:19:58  -6.95  -4.22  -564.538379    2      1      
iter:  67  17:22:39  -7.38  -4.19  -564.538358    2      1      
iter:  68  17:25:20  -7.44  -4.39  -564.538281    2      1      

Converged after 68 iterations.

Dipole moment: (-45.151319, -29.349834, 0.395873) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +348.651992
Potential:     -470.071389
External:        +0.000000
XC:            -469.859188
Entropy (-ST):   -3.029634
Local:          +28.255121
--------------------------
Free energy:   -566.053098
Extrapolated:  -564.538281

Fermi level: -5.62999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.66033    0.12784
  0   331     -5.63525    0.11403
  0   332     -5.61099    0.10059
  0   333     -5.59747    0.09320

  1   330     -5.70689    0.30369
  1   331     -5.66099    0.25639
  1   332     -5.63817    0.23130
  1   333     -5.62707    0.21897



Forces in eV/Ang:
  0 O    -0.00000    0.00461    1.70666
  1 Mn    0.00000   -0.04474   -2.39426
  2 Mn   -0.00000    0.00189    2.77693
  3 O    -0.92324   -0.00248   -1.01768
  4 O     0.92324   -0.00248   -1.01768
  5 O     0.00000   -0.02518    0.28088
  6 O     0.00000   -0.03648   -0.69752
  7 Mn   -0.00000    0.13676    0.13216
  8 Mn   -0.00000    0.08952   -0.58332
  9 O     0.04360   -0.07024   -0.03836
 10 O    -0.04360   -0.07024   -0.03836
 11 O    -0.00000    0.22564    0.27072
 12 O    -0.00000    0.07596    0.18431
 13 Mn    0.00000   -0.17997   -0.01800
 14 Mn   -0.00000    0.05263   -0.01789
 15 O    -0.03489   -0.01402    0.05691
 16 O     0.03489   -0.01402    0.05691
 17 O     0.00000   -0.02633   -0.16363
 18 O    -0.00000    0.09061    0.11471
 19 Mn    0.00000   -0.08807   -0.12859
 20 Mn   -0.00000    0.07066   -0.19130
 21 O    -0.05164    0.06744    0.04758
 22 O     0.05164    0.06744    0.04758
 23 O     0.00000   -0.11733    0.13782
 24 O     0.00000   -0.01068    1.67381
 25 Mn   -0.00000    0.02512   -2.51398
 26 Mn    0.00000    0.00008    2.77950
 27 O    -0.92128   -0.00033   -1.02122
 28 O     0.92128   -0.00033   -1.02122
 29 O    -0.00000    0.02189    0.45065
 30 O    -0.00000    0.04601   -0.69088
 31 Mn    0.00000   -0.00524    0.17275
 32 Mn    0.00000   -0.08532   -0.23550
 33 O     0.07868    0.03406   -0.08601
 34 O    -0.07868    0.03406   -0.08601
 35 O     0.00000   -0.23674    0.23490
 36 O     0.00000   -0.11842   -0.08363
 37 Mn    0.00000   -0.09729    0.07579
 38 Mn    0.00000    0.00178   -0.01755
 39 O    -0.00039    0.01572   -0.03862
 40 O     0.00039    0.01572   -0.03862
 41 O     0.00000   -0.08673   -0.15283
 42 O     0.00000   -0.00865    0.00669
 43 Mn    0.00000   -0.14838   -0.44853
 44 Mn    0.00000   -0.08917   -3.03577
 45 O    -0.16022    0.24225    0.90460
 46 O     0.16022    0.24225    0.90460
 47 O     0.00000   -0.07309    0.29349
 48 O    -0.00000    0.00238    1.64144
 49 Mn   -0.00000    0.01073   -2.42391
 50 Mn    0.00000   -0.00101    2.74293
 51 O    -0.91774    0.00246   -1.01748
 52 O     0.91774    0.00246   -1.01748
 53 O    -0.00000    0.00861    0.40874
 54 O     0.00000   -0.00572   -0.61151
 55 Mn    0.00000   -0.14050    0.18796
 56 Mn   -0.00000    0.05203    0.07065
 57 O     0.02150    0.04605    0.01197
 58 O    -0.02150    0.04605    0.01197
 59 O    -0.00000    0.03326    0.18726
 60 O     0.00000   -0.03417   -0.10778
 61 Mn   -0.00000    0.30578    0.50208
 62 Mn    0.00000   -0.13749   -0.02685
 63 O    -0.02361    0.00836   -0.07263
 64 O     0.02361    0.00836   -0.07263
 65 O    -0.00000    0.03640   -0.04193
 66 O     0.00000   -0.08294    0.06925
 67 Mn   -0.00000    0.28471   -0.47027
 68 Mn    0.00000   -0.07755    0.09308
 69 O    -0.24542   -0.19985    0.92222
 70 O     0.24542   -0.19985    0.92222
 71 O    -0.00000    0.09173    0.22910
 72 N    -0.00000    0.12625    0.07882
 73 N     0.00000   -0.33206    0.21389
 74 O    -0.00000    0.31532   -0.19396

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.491255   23.376889    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.376811   24.571196    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.817371   24.240272    ( 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  19:05:06  -2.75   +inf  -565.552247    3      1      
iter:   2  19:07:47  -1.35  -2.17  -679.706077    35     1      
iter:   3  19:10:27  -2.21  -1.19  -588.374342    3      1      
iter:   4  19:13:07  -1.98  -1.58  -566.170497    3      1      
iter:   5  19:15:47  -2.37  -2.11  -565.142661    4      1      
iter:   6  19:18:27  -2.81  -2.28  -564.710444    3      1      
iter:   7  19:21:08  -2.57  -2.58  -565.681539    3      1      
iter:   8  19:23:47  -3.17  -2.14  -564.582645    3      1      
iter:   9  19:26:25  -3.59  -2.93  -564.553810    2      1      
iter:  10  19:29:03  -3.87  -3.18  -564.556557    3      1      
iter:  11  19:31:41  -3.92  -3.20  -564.594420    3      1      
iter:  12  19:34:19  -3.97  -2.82  -564.561858    3      1      
iter:  13  19:36:57  -4.10  -3.10  -564.567355    2      1      
iter:  14  19:39:36  -4.26  -3.00  -564.578449    3      1      
iter:  15  19:42:15  -4.35  -2.91  -564.555983    2      1      
iter:  16  19:44:54  -4.73  -3.29  -564.547082    3      1      
iter:  17  19:47:32  -4.95  -3.44  -564.550214    3      1      
iter:  18  19:50:11  -4.98  -3.39  -564.550703    2      1      
iter:  19  19:52:50  -4.93  -3.20  -564.548875    3      1      
iter:  20  19:55:29  -5.03  -3.43  -564.547161    2      1      
iter:  21  19:58:07  -4.90  -3.59  -564.544650    2      1      
iter:  22  20:00:47  -5.10  -3.46  -564.551311    3      1      
iter:  23  20:03:25  -5.20  -3.32  -564.546000    2      1      
iter:  24  20:06:03  -5.36  -3.60  -564.547643    2      1      
iter:  25  20:08:43  -5.58  -3.47  -564.546077    2      1      
iter:  26  20:11:23  -5.81  -3.50  -564.545011    2      1      
iter:  27  20:14:04  -5.76  -3.78  -564.545258    2      1      
iter:  28  20:16:43  -5.47  -3.79  -564.545095    2      1      
iter:  29  20:19:24  -5.53  -3.44  -564.545548    3      1      
iter:  30  20:22:04  -5.70  -3.83  -564.545156    2      1      
iter:  31  20:24:44  -5.79  -3.53  -564.545868    2      1      
iter:  32  20:27:23  -6.10  -3.55  -564.544600    2      1      
iter:  33  20:30:02  -6.20  -3.81  -564.544242    2      1      
iter:  34  20:32:42  -6.00  -4.06  -564.545909    2      1      
iter:  35  20:35:20  -5.97  -3.68  -564.544023    2      1      
iter:  36  20:38:00  -6.03  -3.89  -564.544950    2      1      
iter:  37  20:40:39  -5.94  -3.75  -564.545559    2      1      
iter:  38  20:43:18  -6.09  -3.53  -564.544573    2      1      
iter:  39  20:45:57  -6.28  -3.80  -564.544332    2      1      
iter:  40  20:48:38  -6.34  -4.01  -564.543693    2      1      
iter:  41  20:51:17  -6.33  -3.92  -564.544607    2      1      
iter:  42  20:53:57  -6.37  -3.94  -564.544258    2      1      
iter:  43  20:56:36  -6.13  -4.09  -564.545635    2      1      
iter:  44  20:59:15  -6.17  -3.62  -564.544303    2      1      
iter:  45  21:01:54  -6.28  -3.86  -564.544273    2      1      
iter:  46  21:04:35  -6.40  -3.82  -564.544778    2      1      
iter:  47  21:07:14  -6.49  -3.98  -564.543881    2      1      
iter:  48  21:09:55  -6.67  -4.05  -564.543897    2      1      
iter:  49  21:12:35  -6.44  -4.21  -564.544291    2      1      
iter:  50  21:15:15  -6.45  -3.95  -564.544273    2      1      
iter:  51  21:17:54  -6.31  -3.99  -564.544864    2      1      
iter:  52  21:20:34  -6.31  -3.67  -564.543521    2      1      
iter:  53  21:23:13  -6.45  -4.02  -564.544395    2      1      
iter:  54  21:25:52  -6.74  -4.03  -564.544223    2      1      
iter:  55  21:28:32  -6.87  -4.23  -564.544051    2      1      
iter:  56  21:31:12  -6.77  -4.26  -564.544043    2      1      
iter:  57  21:33:52  -6.39  -4.11  -564.544881    2      1      
iter:  58  21:36:33  -6.48  -3.69  -564.544535    2      1      
iter:  59  21:39:14  -6.43  -4.12  -564.543875    2      1      
iter:  60  21:41:54  -6.64  -3.99  -564.543849    2      1      
iter:  61  21:44:35  -7.03  -4.22  -564.543996    2      1      
iter:  62  21:47:14  -7.01  -4.37  -564.544025    2      1      
iter:  63  21:49:55  -6.64  -4.17  -564.544038    2      1      
iter:  64  21:52:36  -6.83  -3.96  -564.543773    2      1      
iter:  65  21:55:18  -6.68  -4.23  -564.544359    2      1      
iter:  66  21:57:58  -6.73  -4.04  -564.544141    2      1      
iter:  67  22:00:40  -7.16  -4.31  -564.543907    2      1      
iter:  68  22:03:21  -7.12  -4.33  -564.543955    2      1      
iter:  69  22:06:02  -7.19  -4.31  -564.544016    2      1      
iter:  70  22:08:43  -7.35  -4.48  -564.544048    2      1      
iter:  71  22:11:23  -7.35  -4.40  -564.543953    2      1      
iter:  72  22:14:04  -7.06  -4.47  -564.543934    2      1      
iter:  73  22:16:46  -7.25  -4.24  -564.543920    2      1      
iter:  74  22:19:26  -7.27  -4.38  -564.543999    2      1      
iter:  75  22:22:07  -7.49  -4.37  -564.544056    2      1      

Converged after 75 iterations.

Dipole moment: (-45.151491, -29.353434, 0.392841) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +348.123772
Potential:     -469.666950
External:        +0.000000
XC:            -469.737356
Entropy (-ST):   -3.029408
Local:          +28.251181
--------------------------
Free energy:   -566.058760
Extrapolated:  -564.544056

Fermi level: -5.63289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.66333    0.12789
  0   331     -5.63769    0.11378
  0   332     -5.61301    0.10010
  0   333     -5.60023    0.09312

  1   330     -5.70927    0.30318
  1   331     -5.66425    0.25678
  1   332     -5.64173    0.23204
  1   333     -5.62982    0.21881



Forces in eV/Ang:
  0 O    -0.00000    0.00572    1.70658
  1 Mn    0.00000   -0.04316   -2.39299
  2 Mn   -0.00000    0.00254    2.77519
  3 O    -0.92122   -0.00143   -1.01729
  4 O     0.92122   -0.00143   -1.01729
  5 O     0.00000   -0.02438    0.28011
  6 O     0.00000   -0.03640   -0.69693
  7 Mn   -0.00000    0.13742    0.13196
  8 Mn   -0.00000    0.09074   -0.58251
  9 O     0.04315   -0.06960   -0.03778
 10 O    -0.04315   -0.06960   -0.03778
 11 O    -0.00000    0.22582    0.27268
 12 O    -0.00000    0.07574    0.18587
 13 Mn    0.00000   -0.17787   -0.01822
 14 Mn   -0.00000    0.05319   -0.01567
 15 O    -0.03434   -0.01420    0.05838
 16 O     0.03434   -0.01420    0.05838
 17 O     0.00000   -0.02672   -0.16308
 18 O    -0.00000    0.09094    0.11446
 19 Mn    0.00000   -0.08817   -0.11817
 20 Mn   -0.00000    0.06633   -0.19032
 21 O    -0.05312    0.06932    0.05057
 22 O     0.05312    0.06932    0.05057
 23 O     0.00000   -0.11743    0.14094
 24 O     0.00000   -0.01249    1.67390
 25 Mn   -0.00000    0.02443   -2.51477
 26 Mn    0.00000   -0.00137    2.77744
 27 O    -0.91917   -0.00092   -1.02074
 28 O     0.91917   -0.00092   -1.02074
 29 O    -0.00000    0.02079    0.44978
 30 O    -0.00000    0.04581   -0.68964
 31 Mn    0.00000   -0.00520    0.17268
 32 Mn    0.00000   -0.08661   -0.23459
 33 O     0.07831    0.03403   -0.08541
 34 O    -0.07831    0.03403   -0.08541
 35 O     0.00000   -0.23691    0.23686
 36 O     0.00000   -0.11770   -0.08215
 37 Mn    0.00000   -0.09485    0.07878
 38 Mn    0.00000    0.00070   -0.01576
 39 O    -0.00010    0.01565   -0.03745
 40 O     0.00010    0.01565   -0.03745
 41 O     0.00000   -0.08626   -0.14506
 42 O     0.00000   -0.00889    0.00684
 43 Mn    0.00000   -0.14791   -0.44140
 44 Mn    0.00000   -0.08580   -3.02013
 45 O    -0.16338    0.24335    0.90666
 46 O     0.16338    0.24335    0.90666
 47 O     0.00000   -0.07336    0.29321
 48 O    -0.00000    0.00307    1.64198
 49 Mn   -0.00000    0.00989   -2.42120
 50 Mn    0.00000   -0.00019    2.74048
 51 O    -0.91572    0.00200   -1.01706
 52 O     0.91572    0.00200   -1.01706
 53 O    -0.00000    0.00894    0.40797
 54 O     0.00000   -0.00560   -0.61000
 55 Mn    0.00000   -0.14122    0.18777
 56 Mn   -0.00000    0.05206    0.07157
 57 O     0.02105    0.04545    0.01259
 58 O    -0.02105    0.04545    0.01259
 59 O    -0.00000    0.03326    0.18918
 60 O     0.00000   -0.03447   -0.10518
 61 Mn   -0.00000    0.30083    0.50374
 62 Mn    0.00000   -0.13703   -0.02543
 63 O    -0.02324    0.00874   -0.07133
 64 O     0.02324    0.00874   -0.07133
 65 O    -0.00000    0.03611   -0.03966
 66 O     0.00000   -0.08216    0.06975
 67 Mn   -0.00000    0.28308   -0.46263
 68 Mn    0.00000   -0.07548    0.09361
 69 O    -0.24719   -0.20220    0.92086
 70 O     0.24719   -0.20220    0.92086
 71 O    -0.00000    0.09272    0.22874
 72 N     0.00000   -0.04974    0.44997
 73 N     0.00000   -0.23923   -0.18245
 74 O    -0.00000    0.32271   -0.12012

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.500413   23.387234    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.365521   24.577327    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.818710   24.232608    ( 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  23:36:39  -2.80   +inf  -564.871154    3      1      
iter:   2  23:39:17  -1.92  -2.40  -605.948457    34     1      
iter:   3  23:41:55  -2.28  -1.45  -566.452555    3      1      
iter:   4  23:44:32  -2.65  -2.10  -564.868242    4      1      
iter:   5  23:47:10  -3.05  -2.43  -564.608026    3      1      
iter:   6  23:49:47  -3.31  -2.82  -564.558660    3      1      
iter:   7  23:52:24  -3.71  -3.26  -564.557831    2      1      
iter:   8  23:55:03  -3.94  -3.29  -564.623823    3      1      
iter:   9  23:57:42  -3.68  -2.74  -564.601421    3      1      
iter:  10  00:00:22  -3.82  -2.83  -564.631647    3      1      
iter:  11  00:03:02  -3.97  -2.75  -564.564549    2      1      
iter:  12  00:05:43  -4.34  -3.09  -564.571914    3      1      
iter:  13  00:08:23  -4.64  -3.00  -564.555328    2      1      
iter:  14  00:11:03  -4.79  -3.42  -564.554549    2      1      
iter:  15  00:13:43  -4.94  -3.34  -564.555305    3      1      
iter:  16  00:16:23  -4.62  -3.41  -564.573461    3      1      
iter:  17  00:19:02  -4.68  -2.95  -564.554206    3      1      
iter:  18  00:21:42  -4.62  -3.48  -564.568139    2      1      
iter:  19  00:24:22  -4.88  -3.00  -564.550717    2      1      
iter:  20  00:27:02  -5.38  -3.67  -564.552676    2      1      
iter:  21  00:29:42  -5.70  -3.53  -564.550370    2      1      
iter:  22  00:32:22  -5.30  -3.95  -564.556076    3      1      
iter:  23  00:35:02  -5.41  -3.34  -564.550325    3      1      
iter:  24  00:37:42  -5.27  -3.74  -564.558577    3      1      
iter:  25  00:40:22  -5.28  -3.16  -564.551387    2      1      
iter:  26  00:43:02  -5.55  -3.75  -564.551243    2      1      
iter:  27  00:45:40  -5.84  -3.58  -564.550488    2      1      
iter:  28  00:48:19  -5.78  -3.97  -564.550445    2      1      
iter:  29  00:50:57  -5.81  -3.56  -564.550963    2      1      
iter:  30  00:53:38  -5.77  -3.88  -564.552710    2      1      
iter:  31  00:56:17  -5.69  -3.40  -564.550586    2      1      
iter:  32  00:58:56  -5.74  -3.82  -564.551537    2      1      
iter:  33  01:01:35  -5.87  -3.75  -564.550496    2      1      
iter:  34  01:04:15  -5.94  -3.84  -564.551968    2      1      
iter:  35  01:06:54  -5.89  -3.65  -564.549875    2      1      
iter:  36  01:09:32  -6.07  -3.86  -564.551213    2      1      
iter:  37  01:12:10  -6.12  -3.58  -564.550187    2      1      
iter:  38  01:14:48  -6.12  -4.04  -564.550121    2      1      
iter:  39  01:17:28  -5.99  -3.94  -564.550429    2      1      
iter:  40  01:20:08  -6.10  -3.84  -564.549879    2      1      
iter:  41  01:22:48  -5.91  -3.77  -564.551445    2      1      
iter:  42  01:25:27  -6.04  -3.77  -564.551226    2      1      
iter:  43  01:28:07  -6.28  -3.64  -564.550266    2      1      
iter:  44  01:30:46  -6.56  -4.17  -564.550252    2      1      
iter:  45  01:33:24  -6.32  -4.09  -564.550443    2      1      
iter:  46  01:36:03  -6.46  -3.85  -564.550735    2      1      
iter:  47  01:38:43  -6.06  -3.99  -564.549959    2      1      
iter:  48  01:41:21  -6.14  -3.77  -564.550529    2      1      
iter:  49  01:43:59  -6.37  -3.73  -564.550001    2      1      
iter:  50  01:46:38  -6.71  -4.21  -564.550102    2      1      
iter:  51  01:49:18  -6.67  -4.11  -564.550156    2      1      
iter:  52  01:51:56  -7.01  -4.00  -564.549823    2      1      
iter:  53  01:54:36  -6.48  -4.26  -564.550795    2      1      
iter:  54  01:57:14  -6.50  -3.95  -564.550433    2      1      
iter:  55  01:59:52  -6.55  -4.00  -564.550170    2      1      
iter:  56  02:02:33  -6.70  -4.20  -564.550020    2      1      
iter:  57  02:05:12  -6.74  -4.09  -564.550059    2      1      
iter:  58  02:07:52  -7.22  -4.04  -564.550125    2      1      
iter:  59  02:10:30  -7.07  -4.52  -564.549853    2      1      
iter:  60  02:13:10  -7.10  -4.25  -564.549937    2      1      
iter:  61  02:15:48  -6.89  -4.34  -564.550103    2      1      
iter:  62  02:18:27  -6.79  -4.29  -564.550319    2      1      
iter:  63  02:21:07  -6.63  -4.03  -564.550470    2      1      
iter:  64  02:23:45  -6.88  -3.95  -564.549899    2      1      
iter:  65  02:26:25  -7.37  -4.47  -564.550085    2      1      
iter:  66  02:29:04  -7.55  -4.58  -564.550042    2      1      

Converged after 66 iterations.

Dipole moment: (-45.151498, -29.358181, 0.386056) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +348.209615
Potential:     -469.738692
External:        +0.000000
XC:            -469.758571
Entropy (-ST):   -3.029609
Local:          +28.252411
--------------------------
Free energy:   -566.064846
Extrapolated:  -564.550042

Fermi level: -5.63939

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.66992    0.12794
  0   331     -5.64425    0.11381
  0   332     -5.61947    0.10008
  0   333     -5.60665    0.09308

  1   330     -5.71590    0.30332
  1   331     -5.67074    0.25678
  1   332     -5.64816    0.23195
  1   333     -5.63632    0.21881



Forces in eV/Ang:
  0 O    -0.00000    0.00561    1.70730
  1 Mn    0.00000   -0.04384   -2.39146
  2 Mn   -0.00000    0.00268    2.77595
  3 O    -0.92188   -0.00190   -1.01701
  4 O     0.92188   -0.00190   -1.01701
  5 O     0.00000   -0.02461    0.28072
  6 O     0.00000   -0.03650   -0.69612
  7 Mn   -0.00000    0.13694    0.13220
  8 Mn   -0.00000    0.08988   -0.58199
  9 O     0.04305   -0.07013   -0.03745
 10 O    -0.04305   -0.07013   -0.03745
 11 O    -0.00000    0.22548    0.27227
 12 O    -0.00000    0.07553    0.18569
 13 Mn    0.00000   -0.17746   -0.01904
 14 Mn   -0.00000    0.05233   -0.01548
 15 O    -0.03430   -0.01487    0.05818
 16 O     0.03430   -0.01487    0.05818
 17 O     0.00000   -0.02675   -0.16401
 18 O    -0.00000    0.09035    0.11364
 19 Mn    0.00000   -0.08894   -0.11678
 20 Mn   -0.00000    0.06319   -0.19444
 21 O    -0.05474    0.07111    0.05257
 22 O     0.05474    0.07111    0.05257
 23 O     0.00000   -0.11889    0.13884
 24 O     0.00000   -0.01167    1.67440
 25 Mn   -0.00000    0.02514   -2.51303
 26 Mn    0.00000   -0.00073    2.77845
 27 O    -0.91991   -0.00032   -1.02054
 28 O     0.91991   -0.00032   -1.02054
 29 O    -0.00000    0.02133    0.45038
 30 O    -0.00000    0.04596   -0.68951
 31 Mn    0.00000   -0.00521    0.17282
 32 Mn    0.00000   -0.08581   -0.23417
 33 O     0.07823    0.03403   -0.08522
 34 O    -0.07823    0.03403   -0.08522
 35 O     0.00000   -0.23671    0.23650
 36 O     0.00000   -0.11754   -0.08215
 37 Mn    0.00000   -0.09579    0.07885
 38 Mn    0.00000    0.00119   -0.01601
 39 O    -0.00047    0.01534   -0.03752
 40 O     0.00047    0.01534   -0.03752
 41 O     0.00000   -0.08654   -0.15243
 42 O     0.00000   -0.00883    0.00634
 43 Mn    0.00000   -0.14728   -0.44229
 44 Mn    0.00000   -0.08291   -3.02592
 45 O    -0.16369    0.23875    0.90962
 46 O     0.16369    0.23875    0.90962
 47 O     0.00000   -0.07306    0.29031
 48 O    -0.00000    0.00236    1.64237
 49 Mn   -0.00000    0.00982   -2.42099
 50 Mn    0.00000   -0.00097    2.74148
 51 O    -0.91644    0.00188   -1.01682
 52 O     0.91644    0.00188   -1.01682
 53 O    -0.00000    0.00865    0.40875
 54 O     0.00000   -0.00568   -0.60959
 55 Mn    0.00000   -0.14066    0.18797
 56 Mn   -0.00000    0.05207    0.07206
 57 O     0.02097    0.04599    0.01279
 58 O    -0.02097    0.04599    0.01279
 59 O    -0.00000    0.03338    0.18868
 60 O     0.00000   -0.03457   -0.10573
 61 Mn   -0.00000    0.30143    0.50298
 62 Mn    0.00000   -0.13604   -0.02534
 63 O    -0.02338    0.00944   -0.07160
 64 O     0.02338    0.00944   -0.07160
 65 O    -0.00000    0.03615   -0.03952
 66 O     0.00000   -0.08142    0.06947
 67 Mn   -0.00000    0.28263   -0.46159
 68 Mn    0.00000   -0.07381    0.09216
 69 O    -0.24635   -0.19943    0.92122
 70 O     0.24635   -0.19943    0.92122
 71 O    -0.00000    0.09378    0.22703
 72 N     0.00000   -0.08184    0.38643
 73 N     0.00000   -0.26808   -0.18563
 74 O    -0.00000    0.34342   -0.06981

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.508509   23.401286    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.352290   24.581311    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.822538   24.224612    ( 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  03:14:17  -2.67   +inf  -564.683992    2      1      
iter:   2  03:16:56  -2.42  -2.60  -576.323103    3      1      
iter:   3  03:19:34  -2.74  -1.64  -564.993098    3      1      
iter:   4  03:22:14  -3.17  -2.53  -564.623735    3      1      
iter:   5  03:24:54  -3.40  -2.80  -564.593905    3      1      
iter:   6  03:27:32  -3.66  -2.86  -564.592253    3      1      
iter:   7  03:30:10  -3.96  -2.89  -564.579596    3      1      
iter:   8  03:32:48  -3.84  -3.06  -564.646626    2      1      
iter:   9  03:35:27  -3.78  -2.67  -564.564797    2      1      
iter:  10  03:38:06  -3.83  -3.26  -564.701518    3      1      
iter:  11  03:40:44  -4.01  -2.61  -564.581193    3      1      
iter:  12  03:43:23  -4.37  -3.06  -564.559909    3      1      
iter:  13  03:46:02  -4.61  -3.25  -564.559931    2      1      
iter:  14  03:48:40  -4.78  -3.30  -564.558386    2      1      
iter:  15  03:51:20  -5.09  -3.56  -564.556127    2      1      
iter:  16  03:53:59  -4.92  -3.60  -564.562042    2      1      
iter:  17  03:56:38  -4.85  -3.26  -564.558808    2      1      
iter:  18  03:59:17  -4.83  -3.35  -564.565711    3      1      
iter:  19  04:01:55  -4.97  -3.23  -564.560857    3      1      
iter:  20  04:04:34  -5.30  -3.33  -564.555478    2      1      
iter:  21  04:07:12  -5.60  -3.69  -564.556561    2      1      
iter:  22  04:09:50  -5.82  -3.76  -564.555782    2      1      
iter:  23  04:12:30  -5.81  -3.85  -564.556860    2      1      
iter:  24  04:15:09  -5.50  -3.69  -564.556627    2      1      
iter:  25  04:17:49  -5.38  -3.50  -564.559873    2      1      
iter:  26  04:20:29  -5.45  -3.33  -564.557462    2      1      
iter:  27  04:23:09  -5.63  -3.68  -564.555597    2      1      
iter:  28  04:25:48  -5.93  -3.78  -564.556131    2      1      
iter:  29  04:28:27  -6.18  -3.94  -564.555586    2      1      
iter:  30  04:31:07  -6.04  -3.76  -564.556502    2      1      
iter:  31  04:33:45  -5.82  -3.82  -564.556887    2      1      
iter:  32  04:36:24  -5.83  -3.53  -564.555586    2      1      
iter:  33  04:39:04  -5.80  -3.88  -564.557106    2      1      
iter:  34  04:41:44  -5.89  -3.65  -564.555402    2      1      
iter:  35  04:44:23  -6.19  -3.80  -564.556102    2      1      
iter:  36  04:47:03  -6.41  -3.87  -564.555425    2      1      
iter:  37  04:49:43  -6.30  -3.98  -564.556221    2      1      
iter:  38  04:52:22  -6.40  -3.77  -564.555819    2      1      
iter:  39  04:55:03  -6.17  -4.10  -564.555477    2      1      
iter:  40  04:57:41  -6.05  -3.84  -564.556577    2      1      
iter:  41  05:00:20  -6.14  -3.81  -564.555806    2      1      
iter:  42  05:03:00  -6.45  -3.69  -564.555796    2      1      
iter:  43  05:05:40  -6.43  -3.98  -564.555411    2      1      
iter:  44  05:08:20  -6.57  -3.94  -564.555375    2      1      
iter:  45  05:11:00  -6.54  -4.22  -564.555968    2      1      
iter:  46  05:13:40  -6.42  -3.89  -564.555436    2      1      
iter:  47  05:16:20  -6.20  -3.82  -564.556657    2      1      
iter:  48  05:19:01  -6.36  -3.69  -564.555552    2      1      
iter:  49  05:21:41  -6.40  -3.98  -564.556083    2      1      
iter:  50  05:24:22  -6.50  -3.96  -564.555633    2      1      
iter:  51  05:27:02  -6.77  -4.28  -564.555366    2      1      
iter:  52  05:29:41  -6.85  -4.17  -564.555816    2      1      
iter:  53  05:32:20  -6.53  -4.07  -564.555686    2      1      
iter:  54  05:34:58  -6.54  -3.79  -564.555719    2      1      
iter:  55  05:37:38  -6.60  -3.98  -564.555354    2      1      
iter:  56  05:40:18  -6.54  -3.99  -564.555458    2      1      
iter:  57  05:42:58  -6.79  -4.22  -564.555772    2      1      
iter:  58  05:45:38  -7.03  -4.20  -564.555454    2      1      
iter:  59  05:48:19  -6.73  -4.12  -564.555941    2      1      
iter:  60  05:50:58  -6.68  -4.02  -564.555522    2      1      
iter:  61  05:53:38  -6.92  -4.12  -564.555756    2      1      
iter:  62  05:56:17  -6.73  -4.20  -564.555569    2      1      
iter:  63  05:58:56  -6.85  -4.08  -564.555229    2      1      
iter:  64  06:01:36  -7.09  -4.21  -564.555550    2      1      
iter:  65  06:04:16  -7.02  -4.33  -564.555422    2      1      
iter:  66  06:06:57  -6.86  -4.27  -564.555627    2      1      
iter:  67  06:09:37  -7.18  -4.15  -564.555395    2      1      
iter:  68  06:12:17  -6.90  -4.28  -564.555605    2      1      
iter:  69  06:14:57  -6.94  -4.12  -564.555828    2      1      
iter:  70  06:17:38  -7.12  -4.29  -564.555457    2      1      
iter:  71  06:20:19  -7.26  -4.35  -564.555530    2      1      
iter:  72  06:22:59  -7.01  -4.42  -564.555424    2      1      
iter:  73  06:25:40  -7.31  -4.19  -564.555559    2      1      
iter:  74  06:28:21  -7.07  -4.44  -564.555513    2      1      
iter:  75  06:31:01  -7.12  -4.13  -564.555261    2      1      
iter:  76  06:33:40  -7.16  -4.32  -564.555562    2      1      
iter:  77  06:36:21  -7.46  -4.46  -564.555506    2      1      

Converged after 77 iterations.

Dipole moment: (-45.151505, -29.366235, 0.377490) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +348.727797
Potential:     -470.158016
External:        +0.000000
XC:            -469.864917
Entropy (-ST):   -3.029634
Local:          +28.254447
--------------------------
Free energy:   -566.070323
Extrapolated:  -564.555506

Fermi level: -5.64763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.67829    0.12801
  0   331     -5.65237    0.11374
  0   332     -5.62749    0.09996
  0   333     -5.61485    0.09306

  1   330     -5.72411    0.30328
  1   331     -5.67895    0.25674
  1   332     -5.65659    0.23216
  1   333     -5.64447    0.21871



Forces in eV/Ang:
  0 O    -0.00000    0.00725    1.70778
  1 Mn    0.00000   -0.04244   -2.38918
  2 Mn   -0.00000    0.00415    2.77603
  3 O    -0.92114   -0.00096   -1.01679
  4 O     0.92114   -0.00096   -1.01679
  5 O     0.00000   -0.02376    0.28072
  6 O     0.00000   -0.03630   -0.69561
  7 Mn   -0.00000    0.13747    0.13210
  8 Mn   -0.00000    0.09069   -0.58167
  9 O     0.04301   -0.06978   -0.03726
 10 O    -0.04301   -0.06978   -0.03726
 11 O    -0.00000    0.22549    0.27273
 12 O    -0.00000    0.07547    0.18569
 13 Mn    0.00000   -0.17612   -0.01989
 14 Mn   -0.00000    0.05243   -0.01503
 15 O    -0.03414   -0.01539    0.05828
 16 O     0.03414   -0.01539    0.05828
 17 O     0.00000   -0.02700   -0.16496
 18 O    -0.00000    0.09014    0.11299
 19 Mn    0.00000   -0.08922   -0.11680
 20 Mn   -0.00000    0.06205   -0.19773
 21 O    -0.05599    0.07343    0.05459
 22 O     0.05599    0.07343    0.05459
 23 O     0.00000   -0.11918    0.13704
 24 O     0.00000   -0.01327    1.67479
 25 Mn   -0.00000    0.02529   -2.51381
 26 Mn    0.00000   -0.00206    2.77863
 27 O    -0.91911   -0.00026   -1.02029
 28 O     0.91911   -0.00026   -1.02029
 29 O    -0.00000    0.02057    0.45050
 30 O    -0.00000    0.04573   -0.68902
 31 Mn    0.00000   -0.00510    0.17299
 32 Mn    0.00000   -0.08659   -0.23388
 33 O     0.07822    0.03405   -0.08508
 34 O    -0.07822    0.03405   -0.08508
 35 O     0.00000   -0.23675    0.23691
 36 O     0.00000   -0.11723   -0.08189
 37 Mn    0.00000   -0.09567    0.08038
 38 Mn    0.00000    0.00059   -0.01589
 39 O    -0.00046    0.01530   -0.03737
 40 O     0.00046    0.01530   -0.03737
 41 O     0.00000   -0.08678   -0.15734
 42 O     0.00000   -0.00890    0.00606
 43 Mn    0.00000   -0.14596   -0.44156
 44 Mn    0.00000   -0.08274   -3.02472
 45 O    -0.16671    0.23555    0.91313
 46 O     0.16671    0.23555    0.91313
 47 O     0.00000   -0.07318    0.28702
 48 O    -0.00000    0.00229    1.64323
 49 Mn   -0.00000    0.00829   -2.41882
 50 Mn    0.00000   -0.00109    2.74120
 51 O    -0.91564    0.00084   -1.01662
 52 O     0.91564    0.00084   -1.01662
 53 O    -0.00000    0.00867    0.40887
 54 O     0.00000   -0.00569   -0.60811
 55 Mn    0.00000   -0.14127    0.18792
 56 Mn   -0.00000    0.05192    0.07245
 57 O     0.02094    0.04560    0.01302
 58 O    -0.02094    0.04560    0.01302
 59 O    -0.00000    0.03339    0.18901
 60 O     0.00000   -0.03442   -0.10515
 61 Mn   -0.00000    0.29940    0.50276
 62 Mn    0.00000   -0.13528   -0.02533
 63 O    -0.02337    0.00997   -0.07146
 64 O     0.02337    0.00997   -0.07146
 65 O    -0.00000    0.03613   -0.03922
 66 O     0.00000   -0.08123    0.06933
 67 Mn   -0.00000    0.28133   -0.45992
 68 Mn    0.00000   -0.07309    0.09116
 69 O    -0.24690   -0.19899    0.92148
 70 O     0.24690   -0.19899    0.92148
 71 O    -0.00000    0.09391    0.22567
 72 N     0.00000   -0.02584   -0.07781
 73 N     0.00000   -0.22595    0.27161
 74 O    -0.00000    0.29946   -0.00568

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   NO               
                                 
          OMn  ON  MnO           
            O    Mn              
        OMn   O    O             
          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    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 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    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 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    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.516841   23.410522    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.338177   24.590682    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.827372   24.217659    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:51:33  -2.64   +inf  -565.911861    3      1      
iter:   2  07:54:11  -1.02  -2.07  -708.408320    4      1      
iter:   3  07:56:50  -1.95  -1.20  -584.056135    4      1      
iter:   4  07:59:29  -2.01  -1.58  -565.520173    4      1      
iter:   5  08:02:08  -2.32  -2.21  -565.071708    4      1      
iter:   6  08:04:46  -2.63  -2.36  -564.583670    3      1      
iter:   7  08:07:25  -2.70  -2.96  -564.798240    3      1      
iter:   8  08:10:04  -3.30  -2.48  -564.572301    3      1      
iter:   9  08:12:43  -3.55  -3.20  -564.636606    3      1      
iter:  10  08:15:21  -3.69  -2.75  -564.584026    3      1      
iter:  11  08:18:00  -3.75  -2.99  -564.590164    3      1      
iter:  12  08:20:40  -3.90  -2.88  -564.591690    3      1      
iter:  13  08:23:19  -3.77  -3.02  -564.603411    2      1      
iter:  14  08:25:59  -4.08  -2.86  -564.598975    3      1      
iter:  15  08:28:38  -4.48  -2.84  -564.567239    2      1      
iter:  16  08:31:13  -4.71  -3.33  -564.569050    2      1      
iter:  17  08:33:51  -4.83  -3.19  -564.573209    3      1      
iter:  18  08:36:29  -4.88  -3.16  -564.567452    3      1      
iter:  19  08:39:08  -4.94  -3.25  -564.566482    3      1      
iter:  20  08:41:47  -3.97  -3.23  -564.790793    3      1      
iter:  21  08:44:27  -4.15  -2.46  -564.564296    3      1      
iter:  22  08:47:06  -4.69  -3.53  -564.564498    3      1      
iter:  23  08:49:45  -5.03  -3.43  -564.561121    3      1      
iter:  24  08:52:25  -5.38  -3.43  -564.562606    3      1      
iter:  25  08:55:04  -5.79  -3.58  -564.561694    2      1      
iter:  26  08:57:43  -5.42  -3.66  -564.562511    2      1      
iter:  27  09:00:21  -4.85  -3.64  -564.594720    2      1      
iter:  28  09:03:00  -4.89  -2.90  -564.561741    2      1      
iter:  29  09:05:39  -5.26  -3.57  -564.564898    3      1      
iter:  30  09:08:18  -5.30  -3.43  -564.562211    2      1      
iter:  31  09:10:57  -5.64  -3.54  -564.560772    2      1      
iter:  32  09:13:36  -6.03  -3.84  -564.560820    2      1      
iter:  33  09:16:16  -5.75  -3.80  -564.560821    2      1      
iter:  34  09:18:55  -4.83  -3.78  -564.608493    2      1      
iter:  35  09:21:34  -4.93  -2.84  -564.560364    2      1      
iter:  36  09:24:13  -5.55  -3.73  -564.560891    3      1      
iter:  37  09:26:53  -5.61  -4.04  -564.560598    2      1      
iter:  38  09:29:32  -6.20  -3.79  -564.560147    2      1      
iter:  39  09:32:10  -6.68  -4.25  -564.560265    2      1      
iter:  40  09:34:51  -6.47  -4.39  -564.560904    2      1      
iter:  41  09:37:30  -6.51  -3.79  -564.560251    2      1      
iter:  42  09:40:10  -6.81  -4.28  -564.560119    2      1      
iter:  43  09:42:49  -6.59  -4.31  -564.560652    2      1      
iter:  44  09:45:28  -6.50  -4.09  -564.560643    2      1      
iter:  45  09:48:07  -6.82  -3.94  -564.560133    2      1      
iter:  46  09:50:46  -6.90  -4.44  -564.560373    2      1      
iter:  47  09:53:26  -6.79  -4.19  -564.560425    2      1      
iter:  48  09:56:07  -6.84  -4.15  -564.560148    2      1      
iter:  49  09:58:46  -6.79  -4.37  -564.560524    2      1      
iter:  50  10:01:27  -6.67  -4.17  -564.560212    2      1      
iter:  51  10:04:14  -6.83  -3.94  -564.560300    2      1      
iter:  52  10:06:53  -7.32  -4.51  -564.560175    2      1      
iter:  53  10:09:33  -7.50  -4.48  -564.560258    1      1      

Converged after 53 iterations.

Dipole moment: (-45.151693, -29.374859, 0.370845) |e|*Ang

Energy contributions relative to reference atoms: (reference = -859534.621067)

Kinetic:       +348.027893
Potential:     -469.657393
External:        +0.000000
XC:            -469.669390
Entropy (-ST):   -3.029781
Local:          +28.253523
--------------------------
Free energy:   -566.075148
Extrapolated:  -564.560258

Fermi level: -5.65475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.68557    0.12810
  0   331     -5.65938    0.11368
  0   332     -5.63521    0.10029
  0   333     -5.62213    0.09315

  1   330     -5.73156    0.30360
  1   331     -5.68566    0.25630
  1   332     -5.66345    0.23188
  1   333     -5.65188    0.21904


