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

User:   hao@node491.cluster
Date:   Mon May 31 09:45:43 2021
Arch:   x86_64
Pid:    15057
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: 136.77 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

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.178669   24.538471    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.680011   25.555641    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.760397   23.478530    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:49:16  +0.81   +inf  -627.901254    3      1      
iter:   2  09:52:02  +0.08  -1.08  -697.722829    3      1      
iter:   3  09:54:50  +0.01  -1.05  -937.587415    35     1      
iter:   4  09:57:38  -0.21  -0.93  -865.063087    37     1      
iter:   5  10:00:27  -0.51  -0.95  -745.088162    4      1      
iter:   6  10:03:15  -0.42  -1.16  -679.187025    3      1      
iter:   7  10:06:02  -0.12  -1.17  -693.598343    37     1      
iter:   8  10:08:49  -1.03  -1.15  -610.909449    37     1      
iter:   9  10:11:37  -1.21  -1.28  -581.907579    36     1      
iter:  10  10:14:25  -1.29  -1.38  -618.117726    37     1      
iter:  11  10:17:12  -0.92  -1.24  -626.956872    39     1      
iter:  12  10:20:01  -0.89  -1.28  -587.505446    33     1      
iter:  13  10:22:47  -0.43  -1.35  -650.356588    36     1      
iter:  14  10:25:36  -0.69  -1.25  -586.377045    36     1      
iter:  15  10:28:23  -1.17  -1.47  -573.372655    38     1      
iter:  16  10:31:12  -1.67  -1.52  -570.693290    4      1      
iter:  17  10:33:59  -2.29  -1.55  -570.102363    4      1      
iter:  18  10:36:48  -2.09  -1.57  -571.809665    3      1      
iter:  19  10:39:36  -1.64  -1.57  -579.026111    39     1      
iter:  20  10:42:25  -1.72  -1.49  -585.343357    36     1      
iter:  21  10:45:14  -2.10  -1.45  -569.032776    4      1      
iter:  22  10:48:01  -1.74  -1.67  -573.517603    4      1      
iter:  23  10:50:50  -1.81  -1.63  -571.140039    3      1      
iter:  24  10:53:37  -2.04  -1.67  -572.519785    3      1      
iter:  25  10:56:24  -1.87  -1.63  -577.028836    3      1      
iter:  26  10:59:11  -1.37  -1.71  -595.829924    37     1      
iter:  27  11:01:59  -1.71  -1.52  -569.012511    32     1      
iter:  28  11:04:46  -2.17  -1.84  -569.536029    4      1      
iter:  29  11:07:26  -2.23  -1.95  -569.968537    3      1      
iter:  30  11:10:12  -2.10  -1.88  -571.836430    3      1      
iter:  31  11:13:00  -2.33  -1.82  -569.803333    4      1      
iter:  32  11:15:47  -2.51  -1.93  -569.610014    3      1      
iter:  33  11:18:35  -2.32  -1.96  -569.421959    4      1      
iter:  34  11:21:23  -2.81  -2.01  -568.078550    3      1      
iter:  35  11:24:11  -2.63  -2.24  -568.629480    3      1      
iter:  36  11:26:58  -2.71  -2.13  -569.086363    3      1      
iter:  37  11:29:44  -2.92  -2.04  -567.977592    4      1      
iter:  38  11:32:33  -2.86  -2.31  -568.330723    2      1      
iter:  39  11:35:20  -2.65  -2.23  -571.429648    3      1      
iter:  40  11:38:06  -2.80  -1.86  -567.905792    3      1      
iter:  41  11:40:53  -3.28  -2.37  -567.884001    2      1      
iter:  42  11:43:40  -3.36  -2.39  -568.004166    3      1      
iter:  43  11:46:27  -3.78  -2.33  -567.769767    3      1      
iter:  44  11:49:14  -3.85  -2.49  -567.816397    3      1      
iter:  45  11:51:56  -3.30  -2.48  -567.940460    3      1      
iter:  46  11:54:44  -2.88  -2.49  -568.743333    2      1      
iter:  47  11:57:31  -2.82  -2.17  -569.974658    4      1      
iter:  48  12:00:18  -2.85  -1.98  -567.990950    3      1      
iter:  49  12:03:07  -3.09  -2.45  -567.976028    3      1      
iter:  50  12:05:53  -3.83  -2.44  -567.780344    3      1      
iter:  51  12:08:41  -4.30  -2.70  -567.792859    3      1      
iter:  52  12:11:27  -4.16  -2.67  -567.797059    3      1      
iter:  53  12:14:16  -4.09  -2.70  -567.906847    2      1      
iter:  54  12:17:03  -3.94  -2.51  -567.815730    3      1      
iter:  55  12:19:50  -3.19  -2.78  -568.299707    3      1      
iter:  56  12:22:34  -3.36  -2.32  -567.799171    3      1      
iter:  57  12:25:11  -3.96  -2.80  -567.777957    2      1      
iter:  58  12:27:49  -4.36  -2.89  -567.770161    3      1      
iter:  59  12:30:37  -4.88  -2.93  -567.759920    2      1      
iter:  60  12:33:25  -5.46  -3.11  -567.759636    2      1      
iter:  61  12:36:13  -4.65  -3.12  -567.766079    2      1      
iter:  62  12:39:01  -4.27  -3.14  -567.795011    3      1      
iter:  63  12:41:48  -4.38  -2.88  -567.778048    3      1      
iter:  64  12:44:38  -4.35  -3.06  -567.775743    2      1      
iter:  65  12:47:25  -4.28  -3.07  -567.854800    2      1      
iter:  66  12:50:15  -4.62  -2.67  -567.760288    3      1      
iter:  67  12:53:02  -5.19  -3.41  -567.760088    2      1      
iter:  68  12:55:51  -5.58  -3.42  -567.760792    2      1      
iter:  69  12:58:39  -5.60  -3.43  -567.761133    2      1      
iter:  70  13:01:26  -5.25  -3.41  -567.761442    2      1      
iter:  71  13:04:10  -5.19  -3.58  -567.766000    2      1      
iter:  72  13:06:54  -4.87  -3.42  -567.777706    2      1      
iter:  73  13:09:42  -5.00  -3.01  -567.760921    2      1      
iter:  74  13:12:30  -5.60  -3.84  -567.762099    2      1      
iter:  75  13:15:18  -5.92  -3.66  -567.760866    2      1      
iter:  76  13:18:05  -6.41  -3.93  -567.761191    2      1      
iter:  77  13:20:54  -6.71  -4.03  -567.760839    2      1      
iter:  78  13:23:40  -6.15  -4.03  -567.762520    2      1      
iter:  79  13:26:30  -6.27  -3.62  -567.760811    2      1      
iter:  80  13:29:17  -6.17  -4.11  -567.760999    2      1      
iter:  81  13:32:07  -6.20  -3.82  -567.761526    2      1      
iter:  82  13:34:56  -6.65  -3.91  -567.761000    2      1      
iter:  83  13:37:38  -7.14  -4.12  -567.761021    2      1      
iter:  84  13:40:23  -7.31  -4.24  -567.760880    2      1      
iter:  85  13:43:13  -7.49  -4.14  -567.761033    2      1      

Converged after 85 iterations.

Dipole moment: (-45.144405, -28.821111, 0.731256) |e|*Ang

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

Kinetic:       +351.849445
Potential:     -473.476542
External:        +0.000000
XC:            -472.947883
Entropy (-ST):   -3.016764
Local:          +28.322329
--------------------------
Free energy:   -569.269415
Extrapolated:  -567.761033

Fermi level: -5.28906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.32351    0.13007
  0   331     -5.28640    0.10963
  0   332     -5.27141    0.10133
  0   333     -5.25858    0.09431

  1   330     -5.36169    0.29955
  1   331     -5.32026    0.25662
  1   332     -5.29881    0.23305
  1   333     -5.28789    0.22092



Forces in eV/Ang:
  0 O    -0.00000    0.00445    1.69338
  1 Mn    0.00000   -0.04705   -2.37689
  2 Mn   -0.00000    0.00173    2.78045
  3 O    -0.92027   -0.00232   -1.01976
  4 O     0.92027   -0.00232   -1.01976
  5 O     0.00000   -0.02620    0.28002
  6 O     0.00000   -0.03744   -0.69569
  7 Mn   -0.00000    0.13666    0.13181
  8 Mn   -0.00000    0.09237   -0.57503
  9 O     0.04246   -0.07060   -0.03849
 10 O    -0.04246   -0.07060   -0.03849
 11 O    -0.00000    0.22605    0.27182
 12 O    -0.00000    0.05687    0.17575
 13 Mn    0.00000   -0.16745   -0.02541
 14 Mn   -0.00000    0.04769   -0.02020
 15 O    -0.03389   -0.01287    0.05859
 16 O     0.03389   -0.01287    0.05859
 17 O     0.00000   -0.04598   -0.22655
 18 O    -0.00000    0.08925    0.12861
 19 Mn    0.00000   -0.11335   -0.17412
 20 Mn   -0.00000    0.14787   -0.42750
 21 O    -0.10400    0.16040    0.15061
 22 O     0.10400    0.16040    0.15061
 23 O     0.00000   -0.10212    0.18529
 24 O     0.00000   -0.01057    1.66050
 25 Mn   -0.00000    0.02567   -2.50382
 26 Mn    0.00000    0.00009    2.78253
 27 O    -0.91824   -0.00058   -1.02357
 28 O     0.91824   -0.00058   -1.02357
 29 O    -0.00000    0.02261    0.44058
 30 O    -0.00000    0.04661   -0.68814
 31 Mn    0.00000   -0.00597    0.17273
 32 Mn    0.00000   -0.08785   -0.22501
 33 O     0.08038    0.03436   -0.08787
 34 O    -0.08038    0.03436   -0.08787
 35 O     0.00000   -0.23636    0.23618
 36 O     0.00000   -0.12629   -0.11575
 37 Mn    0.00000   -0.03705    0.08334
 38 Mn    0.00000    0.00571   -0.01466
 39 O     0.00794    0.01473   -0.03103
 40 O    -0.00794    0.01473   -0.03103
 41 O     0.00000   -0.15578    0.19304
 42 O     0.00000   -0.02338    0.01567
 43 Mn    0.00000   -0.21559   -0.53628
 44 Mn   -0.00000    0.00862   -2.95649
 45 O    -0.11958    0.02703    1.02268
 46 O     0.11958    0.02703    1.02268
 47 O     0.00000   -0.08507    0.45320
 48 O    -0.00000    0.00264    1.62256
 49 Mn   -0.00000    0.01339   -2.40463
 50 Mn    0.00000   -0.00084    2.74558
 51 O    -0.91471    0.00246   -1.01953
 52 O     0.91471    0.00246   -1.01953
 53 O    -0.00000    0.00726    0.40468
 54 O     0.00000   -0.00534   -0.60857
 55 Mn    0.00000   -0.14027    0.18884
 56 Mn   -0.00000    0.05396    0.06656
 57 O     0.01973    0.04562    0.01269
 58 O    -0.01973    0.04562    0.01269
 59 O    -0.00000    0.03269    0.18559
 60 O     0.00000   -0.04906   -0.06399
 61 Mn   -0.00000    0.33898    0.43004
 62 Mn    0.00000   -0.13661   -0.02578
 63 O    -0.01485    0.00961   -0.06917
 64 O     0.01485    0.00961   -0.06917
 65 O    -0.00000    0.01797   -0.05920
 66 O     0.00000   -0.06699    0.08729
 67 Mn   -0.00000    0.35981   -0.56050
 68 Mn    0.00000   -0.22816    0.10403
 69 O    -0.18906   -0.04236    0.82110
 70 O     0.18906   -0.04236    0.82110
 71 O    -0.00000    0.07946    0.31405
 72 N    -0.00000    0.33487   -0.51499
 73 N     0.00000   -0.18494    0.17606
 74 O     0.00000   -0.19603    0.23336

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.183755   24.531385    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.678152   25.558585    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.757354   23.481951    ( 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  16:09:03  -2.52   +inf  -568.046290    3      1      
iter:   2  16:11:53  -2.16  -2.43  -576.835603    37     1      
iter:   3  16:14:34  -2.46  -1.77  -568.923854    37     1      
iter:   4  16:17:21  -3.04  -2.13  -567.889449    3      1      
iter:   5  16:20:08  -3.27  -2.76  -567.823677    3      1      
iter:   6  16:22:57  -3.72  -2.80  -567.771603    2      1      
iter:   7  16:25:46  -3.77  -3.26  -567.794097    3      1      
iter:   8  16:28:35  -3.72  -2.87  -567.814823    3      1      
iter:   9  16:31:24  -3.52  -2.84  -568.071085    3      1      
iter:  10  16:34:13  -3.20  -2.39  -567.769577    3      1      
iter:  11  16:37:01  -3.65  -3.09  -567.843170    3      1      
iter:  12  16:39:49  -3.75  -2.72  -567.783389    3      1      
iter:  13  16:42:39  -3.82  -3.01  -567.762644    2      1      
iter:  14  16:45:26  -4.20  -3.37  -567.757397    2      1      
iter:  15  16:48:13  -4.38  -3.49  -567.758775    2      1      
iter:  16  16:51:01  -4.59  -3.39  -567.763065    3      1      
iter:  17  16:53:49  -4.70  -3.27  -567.757396    2      1      
iter:  18  16:56:29  -4.84  -3.78  -567.756550    2      1      
iter:  19  16:59:17  -4.91  -3.59  -567.759876    2      1      
iter:  20  17:02:03  -4.84  -3.32  -567.764657    3      1      
iter:  21  17:04:51  -4.80  -3.32  -567.768163    3      1      
iter:  22  17:07:38  -4.61  -3.14  -567.783396    2      1      
iter:  23  17:10:26  -4.85  -2.90  -567.756370    3      1      
iter:  24  17:13:13  -5.54  -3.66  -567.756531    2      1      
iter:  25  17:16:01  -5.52  -3.82  -567.757176    2      1      
iter:  26  17:18:49  -5.56  -3.65  -567.754662    2      1      
iter:  27  17:21:35  -5.50  -3.73  -567.758750    3      1      
iter:  28  17:24:24  -5.12  -3.41  -567.773246    2      1      
iter:  29  17:27:12  -5.06  -3.05  -567.757643    3      1      
iter:  30  17:30:02  -5.55  -3.57  -567.755658    2      1      
iter:  31  17:32:46  -5.72  -3.73  -567.755062    2      1      
iter:  32  17:35:22  -6.09  -3.81  -567.756296    2      1      
iter:  33  17:37:59  -6.35  -3.99  -567.755657    2      1      
iter:  34  17:40:47  -5.77  -3.80  -567.758587    2      1      
iter:  35  17:43:35  -5.59  -3.35  -567.756028    2      1      
iter:  36  17:46:24  -5.78  -3.69  -567.756492    2      1      
iter:  37  17:49:12  -5.76  -3.82  -567.757199    2      1      
iter:  38  17:52:01  -6.00  -3.71  -567.754763    2      1      
iter:  39  17:54:48  -6.51  -3.89  -567.755485    2      1      
iter:  40  17:57:38  -6.45  -4.10  -567.755791    2      1      
iter:  41  18:00:25  -6.35  -3.79  -567.755600    2      1      
iter:  42  18:03:14  -6.36  -4.03  -567.755126    2      1      
iter:  43  18:06:03  -6.00  -4.02  -567.755611    2      1      
iter:  44  18:08:52  -5.88  -3.64  -567.757389    2      1      
iter:  45  18:11:40  -6.16  -3.73  -567.755444    2      1      
iter:  46  18:14:27  -6.61  -3.93  -567.755417    2      1      
iter:  47  18:17:16  -6.86  -4.26  -567.755272    2      1      
iter:  48  18:19:55  -6.90  -4.27  -567.755553    2      1      
iter:  49  18:22:32  -6.47  -4.21  -567.756157    2      1      
iter:  50  18:25:15  -6.11  -3.72  -567.754642    2      1      
iter:  51  18:28:03  -6.15  -3.80  -567.755957    2      1      
iter:  52  18:30:51  -6.51  -3.90  -567.755431    2      1      
iter:  53  18:33:40  -6.72  -4.25  -567.755605    2      1      
iter:  54  18:36:28  -7.02  -4.27  -567.755343    2      1      
iter:  55  18:39:16  -6.96  -4.33  -567.755461    2      1      
iter:  56  18:42:04  -6.64  -3.97  -567.756122    2      1      
iter:  57  18:44:51  -6.38  -4.00  -567.754967    2      1      
iter:  58  18:47:39  -6.56  -3.95  -567.755358    2      1      
iter:  59  18:50:26  -6.65  -4.28  -567.755098    2      1      
iter:  60  18:53:15  -6.91  -4.20  -567.755322    2      1      
iter:  61  18:56:01  -7.19  -4.35  -567.755336    2      1      
iter:  62  18:58:50  -7.20  -4.14  -567.755040    2      1      
iter:  63  19:01:37  -6.81  -4.32  -567.755848    2      1      
iter:  64  19:04:26  -6.92  -4.10  -567.755316    2      1      
iter:  65  19:07:13  -6.91  -4.39  -567.755552    2      1      
iter:  66  19:09:49  -6.91  -4.15  -567.755263    2      1      
iter:  67  19:12:33  -7.09  -4.30  -567.755363    2      1      
iter:  68  19:15:21  -7.47  -4.18  -567.755455    2      1      

Converged after 68 iterations.

Dipole moment: (-45.145422, -28.813071, 0.699140) |e|*Ang

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

Kinetic:       +350.878779
Potential:     -472.561929
External:        +0.000000
XC:            -472.886776
Entropy (-ST):   -3.016870
Local:          +28.322906
--------------------------
Free energy:   -569.263890
Extrapolated:  -567.755455

Fermi level: -5.32269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.35711    0.13005
  0   331     -5.31985    0.10953
  0   332     -5.30485    0.10122
  0   333     -5.29210    0.09425

  1   330     -5.39517    0.29940
  1   331     -5.35406    0.25680
  1   332     -5.33262    0.23325
  1   333     -5.32131    0.22068



Forces in eV/Ang:
  0 O    -0.00000    0.00524    1.69477
  1 Mn    0.00000   -0.04615   -2.37798
  2 Mn   -0.00000    0.00227    2.78065
  3 O    -0.92082   -0.00197   -1.01892
  4 O     0.92082   -0.00197   -1.01892
  5 O     0.00000   -0.02575    0.28112
  6 O     0.00000   -0.03730   -0.69553
  7 Mn   -0.00000    0.13684    0.13126
  8 Mn   -0.00000    0.09310   -0.57482
  9 O     0.04289   -0.07043   -0.03809
 10 O    -0.04289   -0.07043   -0.03809
 11 O    -0.00000    0.22626    0.27307
 12 O    -0.00000    0.05698    0.17662
 13 Mn    0.00000   -0.16582   -0.02592
 14 Mn   -0.00000    0.04799   -0.01951
 15 O    -0.03368   -0.01344    0.05778
 16 O     0.03368   -0.01344    0.05778
 17 O     0.00000   -0.04624   -0.22686
 18 O    -0.00000    0.08888    0.12831
 19 Mn    0.00000   -0.11123   -0.16963
 20 Mn   -0.00000    0.14522   -0.42838
 21 O    -0.10710    0.16084    0.14593
 22 O     0.10710    0.16084    0.14593
 23 O     0.00000   -0.10277    0.17908
 24 O     0.00000   -0.01144    1.66213
 25 Mn   -0.00000    0.02545   -2.50646
 26 Mn    0.00000   -0.00038    2.78281
 27 O    -0.91869   -0.00054   -1.02269
 28 O     0.91869   -0.00054   -1.02269
 29 O    -0.00000    0.02224    0.44158
 30 O    -0.00000    0.04650   -0.68795
 31 Mn    0.00000   -0.00592    0.17231
 32 Mn    0.00000   -0.08849   -0.22464
 33 O     0.08061    0.03443   -0.08741
 34 O    -0.08061    0.03443   -0.08741
 35 O     0.00000   -0.23633    0.23773
 36 O     0.00000   -0.12587   -0.11492
 37 Mn    0.00000   -0.03731    0.08368
 38 Mn    0.00000    0.00473   -0.01441
 39 O     0.00843    0.01438   -0.03319
 40 O    -0.00843    0.01438   -0.03319
 41 O     0.00000   -0.15532    0.19077
 42 O     0.00000   -0.02353    0.01500
 43 Mn    0.00000   -0.21915   -0.53469
 44 Mn   -0.00000    0.01157   -2.97027
 45 O    -0.11999    0.02888    1.02012
 46 O     0.11999    0.02888    1.02012
 47 O     0.00000   -0.08391    0.45244
 48 O    -0.00000    0.00270    1.62458
 49 Mn   -0.00000    0.01270   -2.40541
 50 Mn    0.00000   -0.00090    2.74562
 51 O    -0.91530    0.00210   -1.01869
 52 O     0.91530    0.00210   -1.01869
 53 O    -0.00000    0.00718    0.40573
 54 O     0.00000   -0.00530   -0.60807
 55 Mn    0.00000   -0.14052    0.18846
 56 Mn   -0.00000    0.05398    0.06691
 57 O     0.01997    0.04537    0.01318
 58 O    -0.01997    0.04537    0.01318
 59 O    -0.00000    0.03255    0.18633
 60 O     0.00000   -0.04960   -0.06301
 61 Mn   -0.00000    0.33737    0.43098
 62 Mn    0.00000   -0.13615   -0.02572
 63 O    -0.01516    0.01065   -0.07083
 64 O     0.01516    0.01065   -0.07083
 65 O    -0.00000    0.01636   -0.05984
 66 O     0.00000   -0.06643    0.08692
 67 Mn   -0.00000    0.36112   -0.56040
 68 Mn    0.00000   -0.22530    0.10152
 69 O    -0.18976   -0.04398    0.82064
 70 O     0.18976   -0.04398    0.82064
 71 O    -0.00000    0.07960    0.30632
 72 N     0.00000   -0.56221    1.24893
 73 N    -0.00000    0.37372   -0.89026
 74 O    -0.00000    0.18535   -0.47518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.182095   24.535994    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.679732   25.555084    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.757639   23.480363    ( 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  19:49:40  -3.26   +inf  -567.927599    3      1      
iter:   2  19:52:28  -2.35  -2.63  -580.608908    35     1      
iter:   3  19:55:17  -2.56  -1.71  -570.336423    3      1      
iter:   4  19:57:56  -2.93  -1.99  -567.852241    3      1      
iter:   5  20:00:42  -3.36  -2.86  -567.798706    3      1      
iter:   6  20:03:32  -3.71  -2.99  -567.772043    3      1      
iter:   7  20:06:19  -3.82  -3.31  -567.778738    3      1      
iter:   8  20:09:08  -4.21  -3.13  -567.796121    3      1      
iter:   9  20:11:57  -4.00  -2.97  -567.969375    3      1      
iter:  10  20:14:45  -3.94  -2.51  -567.771084    3      1      
iter:  11  20:17:34  -4.09  -3.27  -567.777568    2      1      
iter:  12  20:20:21  -4.61  -3.07  -567.768055    3      1      
iter:  13  20:23:08  -4.89  -3.42  -567.766392    2      1      
iter:  14  20:25:55  -5.07  -3.54  -567.763816    2      1      
iter:  15  20:28:43  -4.95  -3.53  -567.779568    2      1      
iter:  16  20:31:30  -4.99  -3.06  -567.765909    2      1      
iter:  17  20:34:19  -5.03  -3.56  -567.767371    2      1      
iter:  18  20:37:07  -5.11  -3.48  -567.766311    2      1      
iter:  19  20:39:55  -5.23  -3.32  -567.762663    2      1      
iter:  20  20:42:44  -5.60  -3.67  -567.763719    2      1      
iter:  21  20:45:23  -5.54  -3.86  -567.766670    2      1      
iter:  22  20:48:11  -5.64  -3.34  -567.762906    2      1      
iter:  23  20:51:00  -5.59  -3.70  -567.762706    2      1      
iter:  24  20:53:48  -5.28  -3.65  -567.770006    3      1      
iter:  25  20:56:36  -5.33  -3.31  -567.764568    3      1      
iter:  26  20:59:25  -5.64  -3.70  -567.762394    2      1      
iter:  27  21:02:12  -5.72  -3.80  -567.763933    2      1      
iter:  28  21:05:02  -5.91  -3.52  -567.762839    2      1      
iter:  29  21:07:49  -6.30  -3.80  -567.762861    2      1      
iter:  30  21:10:38  -5.87  -4.04  -567.763506    2      1      
iter:  31  21:13:24  -5.78  -3.47  -567.762008    2      1      
iter:  32  21:16:13  -5.78  -3.88  -567.763989    2      1      
iter:  33  21:19:02  -5.81  -3.79  -567.764241    2      1      
iter:  34  21:21:50  -5.85  -3.54  -567.762942    2      1      
iter:  35  21:24:39  -6.23  -3.72  -567.762210    2      1      
iter:  36  21:27:27  -6.18  -3.89  -567.763131    2      1      
iter:  37  21:30:16  -6.35  -3.78  -567.762624    2      1      
iter:  38  21:32:57  -6.19  -4.08  -567.761826    2      1      
iter:  39  21:35:44  -6.12  -3.88  -567.762239    2      1      
iter:  40  21:38:31  -6.04  -3.84  -567.763539    2      1      
iter:  41  21:41:20  -6.07  -3.59  -567.763199    2      1      
iter:  42  21:44:07  -6.15  -3.83  -567.762544    2      1      
iter:  43  21:46:56  -6.32  -3.77  -567.761998    2      1      
iter:  44  21:49:42  -6.49  -4.14  -567.762776    2      1      
iter:  45  21:52:31  -6.66  -4.09  -567.762499    2      1      
iter:  46  21:55:18  -6.29  -4.11  -567.762623    2      1      
iter:  47  21:58:08  -6.23  -3.73  -567.762204    2      1      
iter:  48  22:00:56  -6.29  -3.76  -567.762387    2      1      
iter:  49  22:03:44  -6.34  -4.01  -567.762633    2      1      
iter:  50  22:06:32  -6.48  -4.08  -567.761828    2      1      
iter:  51  22:09:18  -6.85  -4.10  -567.762040    2      1      
iter:  52  22:12:07  -6.61  -4.11  -567.762512    2      1      
iter:  53  22:14:55  -6.51  -3.90  -567.762678    2      1      
iter:  54  22:17:44  -6.80  -3.93  -567.762211    2      1      
iter:  55  22:20:28  -6.56  -4.26  -567.761802    2      1      
iter:  56  22:23:11  -6.39  -4.16  -567.762878    2      1      
iter:  57  22:25:58  -6.59  -4.05  -567.762349    2      1      
iter:  58  22:28:48  -6.80  -4.13  -567.762117    2      1      
iter:  59  22:31:35  -6.81  -4.11  -567.762039    2      1      
iter:  60  22:34:23  -7.42  -4.12  -567.762041    2      1      

Converged after 60 iterations.

Dipole moment: (-45.145258, -28.816952, 0.712223) |e|*Ang

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

Kinetic:       +351.500361
Potential:     -473.042510
External:        +0.000000
XC:            -473.014048
Entropy (-ST):   -3.017178
Local:          +28.302745
--------------------------
Free energy:   -569.270630
Extrapolated:  -567.762041

Fermi level: -5.30848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.34308    0.13014
  0   331     -5.30573    0.10958
  0   332     -5.29093    0.10138
  0   333     -5.27801    0.09431

  1   330     -5.38105    0.29949
  1   331     -5.33983    0.25678
  1   332     -5.31840    0.23323
  1   333     -5.30696    0.22053



Forces in eV/Ang:
  0 O    -0.00000    0.00581    1.69510
  1 Mn    0.00000   -0.04580   -2.37537
  2 Mn   -0.00000    0.00282    2.78243
  3 O    -0.92174   -0.00174   -1.01944
  4 O     0.92174   -0.00174   -1.01944
  5 O     0.00000   -0.02551    0.28098
  6 O     0.00000   -0.03712   -0.69604
  7 Mn   -0.00000    0.13685    0.13163
  8 Mn   -0.00000    0.09317   -0.57467
  9 O     0.04324   -0.07062   -0.03786
 10 O    -0.04324   -0.07062   -0.03786
 11 O    -0.00000    0.22617    0.27330
 12 O    -0.00000    0.05736    0.17733
 13 Mn    0.00000   -0.16480   -0.02669
 14 Mn   -0.00000    0.04746   -0.02011
 15 O    -0.03385   -0.01456    0.05692
 16 O     0.03385   -0.01456    0.05692
 17 O     0.00000   -0.04657   -0.22981
 18 O    -0.00000    0.08862    0.12786
 19 Mn    0.00000   -0.11290   -0.18484
 20 Mn   -0.00000    0.14838   -0.43183
 21 O    -0.10673    0.16097    0.14417
 22 O     0.10673    0.16097    0.14417
 23 O     0.00000   -0.10178    0.17732
 24 O     0.00000   -0.01179    1.66239
 25 Mn   -0.00000    0.02569   -2.50506
 26 Mn    0.00000   -0.00066    2.78469
 27 O    -0.91960   -0.00039   -1.02322
 28 O     0.91960   -0.00039   -1.02322
 29 O    -0.00000    0.02216    0.44139
 30 O    -0.00000    0.04636   -0.68860
 31 Mn    0.00000   -0.00566    0.17279
 32 Mn    0.00000   -0.08833   -0.22443
 33 O     0.08101    0.03462   -0.08717
 34 O    -0.08101    0.03462   -0.08717
 35 O     0.00000   -0.23602    0.23800
 36 O     0.00000   -0.12482   -0.11528
 37 Mn    0.00000   -0.03566    0.08392
 38 Mn    0.00000    0.00454   -0.01435
 39 O     0.00808    0.01459   -0.03386
 40 O    -0.00808    0.01459   -0.03386
 41 O     0.00000   -0.15259    0.19249
 42 O     0.00000   -0.02334    0.01370
 43 Mn    0.00000   -0.21669   -0.54320
 44 Mn   -0.00000    0.00870   -2.96577
 45 O    -0.11903    0.02719    1.01777
 46 O     0.11903    0.02719    1.01777
 47 O     0.00000   -0.08470    0.44762
 48 O    -0.00000    0.00250    1.62501
 49 Mn   -0.00000    0.01210   -2.40314
 50 Mn    0.00000   -0.00116    2.74732
 51 O    -0.91622    0.00172   -1.01920
 52 O     0.91622    0.00172   -1.01920
 53 O    -0.00000    0.00711    0.40582
 54 O     0.00000   -0.00536   -0.60822
 55 Mn    0.00000   -0.14078    0.18892
 56 Mn   -0.00000    0.05344    0.06707
 57 O     0.02036    0.04537    0.01351
 58 O    -0.02036    0.04537    0.01351
 59 O    -0.00000    0.03235    0.18658
 60 O     0.00000   -0.04965   -0.06199
 61 Mn   -0.00000    0.33287    0.43130
 62 Mn    0.00000   -0.13511   -0.02604
 63 O    -0.01513    0.01153   -0.07151
 64 O     0.01513    0.01153   -0.07151
 65 O    -0.00000    0.01617   -0.06305
 66 O     0.00000   -0.06766    0.08606
 67 Mn   -0.00000    0.36192   -0.56781
 68 Mn    0.00000   -0.22872    0.09927
 69 O    -0.18821   -0.04252    0.81709
 70 O     0.18821   -0.04252    0.81709
 71 O    -0.00000    0.07889    0.30329
 72 N     0.00000   -0.12351    0.28034
 73 N     0.00000   -0.00184   -0.17140
 74 O    -0.00000    0.05634   -0.21710

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.181272   24.539805    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.680561   25.553554    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.757802   23.477467    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:40:40  -3.58   +inf  -567.832403    3      1      
iter:   2  22:43:28  -2.93  -2.82  -571.720955    2      1      
iter:   3  22:46:15  -3.08  -1.91  -568.240023    2      1      
iter:   4  22:49:03  -3.43  -2.36  -567.783139    3      1      
iter:   5  22:51:50  -3.91  -3.01  -567.796341    3      1      
iter:   6  22:54:38  -4.13  -2.92  -567.772597    3      1      
iter:   7  22:57:25  -4.40  -3.16  -567.769956    2      1      
iter:   8  23:00:07  -4.46  -3.38  -567.789619    2      1      
iter:   9  23:02:43  -4.40  -2.94  -567.769414    2      1      
iter:  10  23:05:20  -4.69  -3.22  -567.775883    3      1      
iter:  11  23:07:56  -4.63  -3.11  -567.766368    3      1      
iter:  12  23:10:37  -5.03  -3.16  -567.762918    3      1      
iter:  13  23:13:25  -5.38  -3.58  -567.761274    2      1      
iter:  14  23:16:13  -5.46  -3.87  -567.762722    2      1      
iter:  15  23:19:00  -5.74  -3.66  -567.761112    2      1      
iter:  16  23:21:47  -5.33  -3.91  -567.767315    2      1      
iter:  17  23:24:35  -5.31  -3.19  -567.764146    3      1      
iter:  18  23:27:23  -5.49  -3.53  -567.761061    2      1      
iter:  19  23:30:10  -5.81  -3.66  -567.761100    2      1      
iter:  20  23:32:58  -5.95  -3.88  -567.760697    2      1      
iter:  21  23:35:45  -6.22  -3.79  -567.760828    2      1      
iter:  22  23:38:34  -5.83  -4.04  -567.763566    2      1      
iter:  23  23:41:19  -5.92  -3.45  -567.760423    2      1      
iter:  24  23:44:08  -5.84  -3.82  -567.762619    2      1      
iter:  25  23:46:48  -5.96  -3.65  -567.760813    2      1      
iter:  26  23:49:35  -6.01  -3.94  -567.761490    2      1      
iter:  27  23:52:21  -6.21  -3.88  -567.760815    2      1      
iter:  28  23:55:10  -6.22  -4.07  -567.761338    2      1      
iter:  29  23:57:58  -6.26  -3.56  -567.761139    2      1      
iter:  30  00:00:46  -6.20  -3.99  -567.760247    2      1      
iter:  31  00:03:33  -6.27  -3.87  -567.760963    2      1      
iter:  32  00:06:21  -6.36  -4.07  -567.760559    2      1      
iter:  33  00:09:09  -6.26  -4.01  -567.760794    2      1      
iter:  34  00:11:55  -6.11  -3.99  -567.762648    2      1      
iter:  35  00:14:43  -6.24  -3.56  -567.760378    2      1      
iter:  36  00:17:30  -6.51  -4.08  -567.761137    2      1      
iter:  37  00:20:18  -6.69  -4.11  -567.760471    2      1      
iter:  38  00:22:57  -6.96  -4.17  -567.760651    2      1      
iter:  39  00:25:45  -6.50  -4.30  -567.760702    2      1      
iter:  40  00:28:34  -6.29  -4.03  -567.761010    2      1      
iter:  41  00:31:21  -6.41  -3.68  -567.760894    2      1      
iter:  42  00:34:10  -6.68  -4.15  -567.760215    2      1      
iter:  43  00:36:57  -6.86  -4.18  -567.760755    2      1      
iter:  44  00:39:45  -7.37  -4.24  -567.760573    2      1      
iter:  45  00:42:34  -6.97  -4.52  -567.760628    2      1      
iter:  46  00:45:23  -6.77  -4.20  -567.760942    2      1      
iter:  47  00:48:11  -6.78  -3.97  -567.760374    2      1      
iter:  48  00:50:59  -6.80  -4.27  -567.761012    2      1      
iter:  49  00:53:47  -6.80  -4.20  -567.760416    2      1      
iter:  50  00:56:31  -7.19  -4.09  -567.760467    2      1      
iter:  51  00:59:14  -7.37  -4.51  -567.760486    2      1      
iter:  52  01:02:03  -7.26  -4.39  -567.760473    2      1      
iter:  53  01:04:52  -7.09  -4.28  -567.760678    2      1      
iter:  54  01:07:40  -7.01  -4.43  -567.760221    2      1      
iter:  55  01:10:30  -6.84  -4.26  -567.760924    2      1      
iter:  56  01:13:18  -7.03  -4.06  -567.760612    2      1      
iter:  57  01:16:05  -7.38  -4.47  -567.760592    2      1      
iter:  58  01:18:54  -7.59  -4.34  -567.760566    2      1      

Converged after 58 iterations.

Dipole moment: (-45.145110, -28.820900, 0.730558) |e|*Ang

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

Kinetic:       +351.654880
Potential:     -473.176948
External:        +0.000000
XC:            -473.033505
Entropy (-ST):   -3.016874
Local:          +28.303444
--------------------------
Free energy:   -569.269004
Extrapolated:  -567.760566

Fermi level: -5.29014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.32455    0.13004
  0   331     -5.28746    0.10962
  0   332     -5.27237    0.10126
  0   333     -5.25963    0.09429

  1   330     -5.36268    0.29946
  1   331     -5.32154    0.25682
  1   332     -5.30003    0.23320
  1   333     -5.28883    0.22076



Forces in eV/Ang:
  0 O    -0.00000    0.00391    1.69438
  1 Mn    0.00000   -0.04714   -2.37526
  2 Mn   -0.00000    0.00124    2.78198
  3 O    -0.92168   -0.00264   -1.01923
  4 O     0.92168   -0.00264   -1.01923
  5 O     0.00000   -0.02660    0.28159
  6 O     0.00000   -0.03742   -0.69536
  7 Mn   -0.00000    0.13661    0.13160
  8 Mn   -0.00000    0.09255   -0.57473
  9 O     0.04332   -0.07072   -0.03803
 10 O    -0.04332   -0.07072   -0.03803
 11 O    -0.00000    0.22613    0.27272
 12 O    -0.00000    0.05690    0.17659
 13 Mn    0.00000   -0.16597   -0.02618
 14 Mn   -0.00000    0.04780   -0.02001
 15 O    -0.03379   -0.01369    0.05730
 16 O     0.03379   -0.01369    0.05730
 17 O     0.00000   -0.04608   -0.22792
 18 O    -0.00000    0.08858    0.12841
 19 Mn    0.00000   -0.11353   -0.17799
 20 Mn   -0.00000    0.14725   -0.43200
 21 O    -0.10642    0.16119    0.14658
 22 O     0.10642    0.16119    0.14658
 23 O     0.00000   -0.10275    0.18224
 24 O     0.00000   -0.01025    1.66178
 25 Mn   -0.00000    0.02545   -2.50150
 26 Mn   -0.00000    0.00056    2.78408
 27 O    -0.91960   -0.00064   -1.02302
 28 O     0.91960   -0.00064   -1.02302
 29 O    -0.00000    0.02292    0.44199
 30 O    -0.00000    0.04657   -0.68773
 31 Mn    0.00000   -0.00598    0.17266
 32 Mn    0.00000   -0.08808   -0.22453
 33 O     0.08103    0.03440   -0.08723
 34 O    -0.08103    0.03440   -0.08723
 35 O     0.00000   -0.23624    0.23740
 36 O     0.00000   -0.12559   -0.11576
 37 Mn    0.00000   -0.03644    0.08355
 38 Mn    0.00000    0.00488   -0.01467
 39 O     0.00837    0.01436   -0.03354
 40 O    -0.00837    0.01436   -0.03354
 41 O     0.00000   -0.15414    0.19402
 42 O     0.00000   -0.02343    0.01477
 43 Mn    0.00000   -0.21572   -0.53936
 44 Mn   -0.00000    0.00540   -2.95607
 45 O    -0.12007    0.02638    1.01822
 46 O     0.12007    0.02638    1.01822
 47 O     0.00000   -0.08434    0.45054
 48 O    -0.00000    0.00290    1.62390
 49 Mn   -0.00000    0.01366   -2.40237
 50 Mn    0.00000   -0.00080    2.74734
 51 O    -0.91616    0.00286   -1.01900
 52 O     0.91616    0.00286   -1.01900
 53 O    -0.00000    0.00732    0.40627
 54 O     0.00000   -0.00528   -0.60853
 55 Mn    0.00000   -0.14021    0.18879
 56 Mn   -0.00000    0.05390    0.06684
 57 O     0.02042    0.04569    0.01329
 58 O    -0.02042    0.04569    0.01329
 59 O    -0.00000    0.03257    0.18598
 60 O     0.00000   -0.04913   -0.06266
 61 Mn   -0.00000    0.33615    0.42996
 62 Mn    0.00000   -0.13582   -0.02618
 63 O    -0.01505    0.01078   -0.07123
 64 O     0.01505    0.01078   -0.07123
 65 O    -0.00000    0.01647   -0.06112
 66 O     0.00000   -0.06673    0.08681
 67 Mn   -0.00000    0.36052   -0.56259
 68 Mn    0.00000   -0.22736    0.10028
 69 O    -0.18905   -0.04236    0.81782
 70 O     0.18905   -0.04236    0.81782
 71 O    -0.00000    0.08003    0.30775
 72 N    -0.00000    0.33304   -0.65356
 73 N     0.00000   -0.27211    0.38325
 74 O     0.00000   -0.13746    0.15950

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.182934   24.538507    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.680003   25.554921    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.756872   23.476794    ( 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  01:55:21  -3.74   +inf  -568.075361    3      1      
iter:   2  01:58:08  -2.01  -2.46  -602.244725    36     1      
iter:   3  02:00:56  -2.33  -1.51  -570.346615    3      1      
iter:   4  02:03:42  -2.63  -2.03  -568.176467    4      1      
iter:   5  02:06:30  -3.05  -2.39  -567.827219    3      1      
iter:   6  02:09:17  -3.38  -2.83  -567.767475    3      1      
iter:   7  02:12:07  -3.62  -3.34  -567.767368    2      1      
iter:   8  02:14:54  -4.06  -3.31  -567.779448    3      1      
iter:   9  02:17:43  -4.35  -3.09  -567.768332    2      1      
iter:  10  02:20:27  -4.39  -3.39  -567.767120    2      1      
iter:  11  02:23:04  -4.47  -3.49  -567.768544    3      1      
iter:  12  02:25:41  -4.82  -3.24  -567.766297    3      1      
iter:  13  02:28:27  -5.09  -3.44  -567.765504    2      1      
iter:  14  02:31:15  -4.74  -3.41  -567.783653    2      1      
iter:  15  02:34:02  -4.93  -2.98  -567.764620    3      1      
iter:  16  02:36:52  -5.32  -3.72  -567.763792    2      1      
iter:  17  02:39:40  -5.74  -3.67  -567.762666    2      1      
iter:  18  02:42:29  -5.89  -3.81  -567.763615    2      1      
iter:  19  02:45:17  -6.16  -3.84  -567.763318    2      1      
iter:  20  02:48:04  -5.98  -3.96  -567.762921    2      1      
iter:  21  02:50:53  -5.02  -3.81  -567.775567    2      1      
iter:  22  02:53:41  -5.24  -3.08  -567.762962    3      1      
iter:  23  02:56:30  -5.76  -3.85  -567.762917    2      1      
iter:  24  02:59:18  -6.00  -4.03  -567.762119    2      1      
iter:  25  03:02:06  -6.27  -3.96  -567.762086    2      1      
iter:  26  03:04:55  -6.69  -3.95  -567.762305    2      1      
iter:  27  03:07:42  -6.24  -4.29  -567.762067    2      1      
iter:  28  03:10:20  -6.35  -3.80  -567.762344    2      1      
iter:  29  03:12:57  -6.79  -4.12  -567.762002    2      1      
iter:  30  03:15:36  -6.68  -4.40  -567.762395    2      1      
iter:  31  03:18:25  -6.52  -4.00  -567.762702    2      1      
iter:  32  03:21:14  -6.69  -4.07  -567.761951    2      1      
iter:  33  03:24:02  -6.57  -4.19  -567.762066    2      1      
iter:  34  03:26:49  -6.65  -4.23  -567.761973    2      1      
iter:  35  03:29:39  -6.98  -4.25  -567.762205    2      1      
iter:  36  03:32:27  -7.32  -4.33  -567.762027    2      1      
iter:  37  03:35:16  -7.21  -4.52  -567.761967    2      1      
iter:  38  03:38:04  -7.19  -4.24  -567.762284    2      1      
iter:  39  03:40:51  -7.24  -4.37  -567.762103    2      1      
iter:  40  03:43:40  -6.97  -4.45  -567.762210    2      1      
iter:  41  03:46:27  -6.73  -4.16  -567.761975    2      1      
iter:  42  03:49:17  -6.88  -4.05  -567.762230    2      1      
iter:  43  03:52:05  -7.14  -4.39  -567.762252    2      1      
iter:  44  03:54:42  -7.20  -4.38  -567.761921    2      1      
iter:  45  03:57:18  -7.59  -4.50  -567.761905    2      1      

Converged after 45 iterations.

Dipole moment: (-45.145189, -28.819723, 0.727916) |e|*Ang

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

Kinetic:       +351.352358
Potential:     -472.951059
External:        +0.000000
XC:            -472.967506
Entropy (-ST):   -3.017280
Local:          +28.312942
--------------------------
Free energy:   -569.270545
Extrapolated:  -567.761905

Fermi level: -5.29317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.32765    0.13008
  0   331     -5.29052    0.10964
  0   332     -5.27545    0.10129
  0   333     -5.26265    0.09429

  1   330     -5.36577    0.29952
  1   331     -5.32450    0.25675
  1   332     -5.30309    0.23324
  1   333     -5.29173    0.22062



Forces in eV/Ang:
  0 O    -0.00000    0.00511    1.69461
  1 Mn    0.00000   -0.04614   -2.37441
  2 Mn   -0.00000    0.00215    2.78201
  3 O    -0.92199   -0.00194   -1.01908
  4 O     0.92199   -0.00194   -1.01908
  5 O     0.00000   -0.02603    0.28123
  6 O     0.00000   -0.03729   -0.69567
  7 Mn   -0.00000    0.13670    0.13170
  8 Mn   -0.00000    0.09262   -0.57448
  9 O     0.04324   -0.07067   -0.03807
 10 O    -0.04324   -0.07067   -0.03807
 11 O    -0.00000    0.22598    0.27284
 12 O    -0.00000    0.05709    0.17682
 13 Mn    0.00000   -0.16559   -0.02678
 14 Mn   -0.00000    0.04714   -0.02015
 15 O    -0.03400   -0.01488    0.05673
 16 O     0.03400   -0.01488    0.05673
 17 O     0.00000   -0.04612   -0.22928
 18 O    -0.00000    0.08865    0.12746
 19 Mn    0.00000   -0.11337   -0.18071
 20 Mn   -0.00000    0.14731   -0.42897
 21 O    -0.10702    0.16062    0.14589
 22 O     0.10702    0.16062    0.14589
 23 O     0.00000   -0.10168    0.18440
 24 O     0.00000   -0.01147    1.66209
 25 Mn   -0.00000    0.02539   -2.50269
 26 Mn    0.00000   -0.00031    2.78413
 27 O    -0.91996   -0.00060   -1.02293
 28 O     0.91996   -0.00060   -1.02293
 29 O    -0.00000    0.02238    0.44150
 30 O    -0.00000    0.04642   -0.68807
 31 Mn    0.00000   -0.00597    0.17278
 32 Mn    0.00000   -0.08833   -0.22432
 33 O     0.08087    0.03435   -0.08741
 34 O    -0.08087    0.03435   -0.08741
 35 O     0.00000   -0.23593    0.23761
 36 O     0.00000   -0.12455   -0.11554
 37 Mn    0.00000   -0.03548    0.08313
 38 Mn    0.00000    0.00471   -0.01447
 39 O     0.00787    0.01466   -0.03400
 40 O    -0.00787    0.01466   -0.03400
 41 O     0.00000   -0.15223    0.19261
 42 O     0.00000   -0.02321    0.01335
 43 Mn    0.00000   -0.21585   -0.53946
 44 Mn   -0.00000    0.00600   -2.96063
 45 O    -0.11864    0.02552    1.01922
 46 O     0.11864    0.02552    1.01922
 47 O     0.00000   -0.08378    0.45311
 48 O    -0.00000    0.00289    1.62439
 49 Mn   -0.00000    0.01272   -2.40140
 50 Mn    0.00000   -0.00084    2.74695
 51 O    -0.91651    0.00212   -1.01889
 52 O     0.91651    0.00212   -1.01889
 53 O    -0.00000    0.00740    0.40599
 54 O     0.00000   -0.00524   -0.60788
 55 Mn    0.00000   -0.14030    0.18894
 56 Mn   -0.00000    0.05395    0.06726
 57 O     0.02033    0.04569    0.01331
 58 O    -0.02033    0.04569    0.01331
 59 O    -0.00000    0.03242    0.18612
 60 O     0.00000   -0.04971   -0.06248
 61 Mn   -0.00000    0.33276    0.43073
 62 Mn    0.00000   -0.13495   -0.02602
 63 O    -0.01536    0.01179   -0.07168
 64 O     0.01536    0.01179   -0.07168
 65 O    -0.00000    0.01601   -0.06246
 66 O     0.00000   -0.06761    0.08572
 67 Mn   -0.00000    0.36135   -0.56311
 68 Mn    0.00000   -0.22768    0.10139
 69 O    -0.18834   -0.04128    0.81940
 70 O     0.18834   -0.04128    0.81940
 71 O    -0.00000    0.07827    0.30935
 72 N    -0.00000    0.17375   -0.35080
 73 N     0.00000   -0.11352    0.09726
 74 O     0.00000   -0.12318    0.14539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.185564   24.536524    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.680403   25.554412    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.754078   23.477600    ( 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  04:08:38  -3.80   +inf  -567.802939    3      1      
iter:   2  04:11:26  -3.31  -3.00  -568.463689    3      1      
iter:   3  04:14:14  -3.46  -2.31  -568.220552    3      1      
iter:   4  04:17:01  -3.75  -2.34  -567.805778    3      1      
iter:   5  04:19:48  -4.25  -2.91  -567.765308    3      1      
iter:   6  04:22:35  -4.53  -3.53  -567.768853    3      1      
iter:   7  04:25:25  -4.84  -3.37  -567.765983    2      1      
iter:   8  04:28:13  -4.82  -3.43  -567.768421    3      1      
iter:   9  04:31:02  -4.87  -3.23  -567.774174    3      1      
iter:  10  04:33:49  -4.94  -3.21  -567.768035    2      1      
iter:  11  04:36:31  -5.15  -3.29  -567.764241    3      1      
iter:  12  04:39:07  -5.63  -3.61  -567.762224    2      1      
iter:  13  04:41:44  -5.68  -3.78  -567.763404    2      1      
iter:  14  04:44:33  -5.72  -3.73  -567.763958    2      1      
iter:  15  04:47:20  -5.85  -3.77  -567.762424    2      1      
iter:  16  04:50:09  -5.92  -3.70  -567.763712    2      1      
iter:  17  04:52:57  -5.71  -3.67  -567.763107    2      1      
iter:  18  04:55:46  -5.96  -3.64  -567.762821    2      1      
iter:  19  04:58:34  -6.14  -4.11  -567.762612    2      1      
iter:  20  05:01:23  -6.37  -3.80  -567.762097    2      1      
iter:  21  05:04:11  -6.57  -4.11  -567.762834    2      1      
iter:  22  05:06:58  -6.42  -4.13  -567.762475    2      1      
iter:  23  05:09:47  -6.03  -3.86  -567.763301    2      1      
iter:  24  05:12:34  -6.14  -3.79  -567.761991    2      1      
iter:  25  05:15:23  -6.29  -4.02  -567.762756    2      1      
iter:  26  05:18:06  -6.43  -3.82  -567.762640    2      1      
iter:  27  05:20:42  -6.84  -4.14  -567.762069    2      1      
iter:  28  05:23:19  -6.80  -4.16  -567.762363    2      1      
iter:  29  05:26:02  -6.56  -4.24  -567.762185    2      1      
iter:  30  05:28:51  -6.37  -3.97  -567.762866    2      1      
iter:  31  05:31:40  -6.34  -4.08  -567.762769    2      1      
iter:  32  05:34:29  -6.43  -3.73  -567.762014    2      1      
iter:  33  05:37:16  -6.78  -4.19  -567.762561    2      1      
iter:  34  05:40:04  -6.94  -4.36  -567.762319    2      1      
iter:  35  05:42:51  -7.01  -4.36  -567.762500    2      1      
iter:  36  05:45:39  -6.74  -4.21  -567.762033    2      1      
iter:  37  05:48:28  -6.51  -4.10  -567.762739    2      1      
iter:  38  05:51:14  -6.65  -3.82  -567.762573    2      1      
iter:  39  05:54:02  -6.84  -4.28  -567.762028    2      1      
iter:  40  05:56:49  -6.88  -4.33  -567.762189    2      1      
iter:  41  05:59:38  -7.21  -4.38  -567.762105    2      1      
iter:  42  06:02:21  -6.94  -4.29  -567.762564    2      1      
iter:  43  06:04:57  -6.83  -4.21  -567.762402    2      1      
iter:  44  06:07:40  -7.11  -3.99  -567.762062    2      1      
iter:  45  06:10:29  -7.07  -4.47  -567.762471    2      1      
iter:  46  06:13:17  -6.98  -4.43  -567.762333    2      1      
iter:  47  06:16:04  -7.24  -4.38  -567.762375    2      1      
iter:  48  06:18:53  -7.13  -4.41  -567.762095    2      1      
iter:  49  06:21:41  -7.09  -4.19  -567.762250    2      1      
iter:  50  06:24:31  -7.53  -4.20  -567.762322    2      1      

Converged after 50 iterations.

Dipole moment: (-45.145252, -28.816675, 0.715001) |e|*Ang

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

Kinetic:       +351.470379
Potential:     -473.028339
External:        +0.000000
XC:            -473.017084
Entropy (-ST):   -3.016920
Local:          +28.321182
--------------------------
Free energy:   -569.270782
Extrapolated:  -567.762322

Fermi level: -5.30623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.34076    0.13011
  0   331     -5.30355    0.10962
  0   332     -5.28865    0.10137
  0   333     -5.27571    0.09429

  1   330     -5.37885    0.29954
  1   331     -5.33721    0.25637
  1   332     -5.31622    0.23332
  1   333     -5.30472    0.22055



Forces in eV/Ang:
  0 O    -0.00000    0.00570    1.69451
  1 Mn    0.00000   -0.04606   -2.37734
  2 Mn   -0.00000    0.00263    2.78123
  3 O    -0.91982   -0.00190   -1.01891
  4 O     0.91982   -0.00190   -1.01891
  5 O     0.00000   -0.02559    0.28062
  6 O     0.00000   -0.03719   -0.69514
  7 Mn   -0.00000    0.13693    0.13097
  8 Mn   -0.00000    0.09309   -0.57498
  9 O     0.04245   -0.07050   -0.03865
 10 O    -0.04245   -0.07050   -0.03865
 11 O    -0.00000    0.22626    0.27273
 12 O    -0.00000    0.05729    0.17576
 13 Mn    0.00000   -0.16592   -0.02675
 14 Mn   -0.00000    0.04771   -0.02045
 15 O    -0.03349   -0.01358    0.05702
 16 O     0.03349   -0.01358    0.05702
 17 O     0.00000   -0.04644   -0.22829
 18 O    -0.00000    0.08837    0.12842
 19 Mn    0.00000   -0.11285   -0.17839
 20 Mn   -0.00000    0.14688   -0.43037
 21 O    -0.10646    0.16092    0.14530
 22 O     0.10646    0.16092    0.14530
 23 O     0.00000   -0.10302    0.17961
 24 O     0.00000   -0.01159    1.66180
 25 Mn   -0.00000    0.02567   -2.50665
 26 Mn    0.00000   -0.00049    2.78344
 27 O    -0.91765   -0.00037   -1.02267
 28 O     0.91765   -0.00037   -1.02267
 29 O    -0.00000    0.02225    0.44103
 30 O    -0.00000    0.04642   -0.68771
 31 Mn    0.00000   -0.00586    0.17216
 32 Mn    0.00000   -0.08848   -0.22481
 33 O     0.08023    0.03453   -0.08792
 34 O    -0.08023    0.03453   -0.08792
 35 O     0.00000   -0.23633    0.23737
 36 O     0.00000   -0.12549   -0.11661
 37 Mn    0.00000   -0.03673    0.08318
 38 Mn    0.00000    0.00490   -0.01515
 39 O     0.00849    0.01433   -0.03389
 40 O    -0.00849    0.01433   -0.03389
 41 O     0.00000   -0.15341    0.19078
 42 O     0.00000   -0.02333    0.01463
 43 Mn    0.00000   -0.21715   -0.54059
 44 Mn   -0.00000    0.00666   -2.97004
 45 O    -0.11877    0.02485    1.01819
 46 O     0.11877    0.02485    1.01819
 47 O     0.00000   -0.08442    0.44878
 48 O    -0.00000    0.00243    1.62433
 49 Mn   -0.00000    0.01238   -2.40531
 50 Mn    0.00000   -0.00115    2.74619
 51 O    -0.91428    0.00186   -1.01867
 52 O     0.91428    0.00186   -1.01867
 53 O    -0.00000    0.00710    0.40534
 54 O     0.00000   -0.00533   -0.60754
 55 Mn    0.00000   -0.14063    0.18816
 56 Mn   -0.00000    0.05371    0.06677
 57 O     0.01954    0.04535    0.01266
 58 O    -0.01954    0.04535    0.01266
 59 O    -0.00000    0.03253    0.18589
 60 O     0.00000   -0.04925   -0.06380
 61 Mn   -0.00000    0.33599    0.43011
 62 Mn    0.00000   -0.13576   -0.02636
 63 O    -0.01480    0.01076   -0.07157
 64 O     0.01480    0.01076   -0.07157
 65 O    -0.00000    0.01657   -0.06140
 66 O     0.00000   -0.06667    0.08668
 67 Mn   -0.00000    0.36154   -0.56552
 68 Mn    0.00000   -0.22693    0.10018
 69 O    -0.18815   -0.04052    0.81855
 70 O     0.18815   -0.04052    0.81855
 71 O    -0.00000    0.08028    0.30592
 72 N     0.00000   -0.08052    0.08412
 73 N     0.00000   -0.00445   -0.10074
 74 O    -0.00000    0.01672   -0.10339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.187713   24.535337    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.681034   25.554159    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.751612   23.477066    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:46:43  -4.02   +inf  -567.821777    2      1      
iter:   2  06:49:25  -2.66  -2.79  -576.084560    3      1      
iter:   3  06:52:13  -2.95  -1.72  -568.025565    2      1      
iter:   4  06:55:00  -3.37  -2.54  -567.787847    3      1      
iter:   5  06:57:47  -3.93  -2.98  -567.769218    3      1      
iter:   6  07:00:34  -4.30  -3.29  -567.763040    2      1      
iter:   7  07:03:21  -4.43  -3.74  -567.765126    2      1      
iter:   8  07:06:09  -4.94  -3.49  -567.764091    2      1      
iter:   9  07:08:54  -4.91  -3.53  -567.761112    2      1      
iter:  10  07:11:43  -5.21  -3.63  -567.763269    3      1      
iter:  11  07:14:32  -5.25  -3.79  -567.762985    2      1      
iter:  12  07:17:21  -5.59  -3.63  -567.762057    2      1      
iter:  13  07:20:09  -5.92  -3.91  -567.761829    2      1      
iter:  14  07:22:57  -5.90  -3.82  -567.761837    2      1      
iter:  15  07:25:46  -6.34  -3.93  -567.761812    2      1      
iter:  16  07:28:23  -6.28  -4.27  -567.761206    2      1      
iter:  17  07:31:02  -6.28  -4.08  -567.761942    2      1      
iter:  18  07:33:50  -6.34  -4.08  -567.761477    2      1      
iter:  19  07:36:37  -6.49  -4.07  -567.761677    2      1      
iter:  20  07:39:26  -6.55  -4.04  -567.761677    2      1      
iter:  21  07:42:11  -6.85  -3.90  -567.761272    2      1      
iter:  22  07:45:00  -7.04  -4.33  -567.761700    2      1      
iter:  23  07:47:47  -7.10  -4.43  -567.761403    2      1      
iter:  24  07:50:36  -6.79  -4.34  -567.761711    2      1      
iter:  25  07:53:23  -6.78  -4.18  -567.761473    2      1      
iter:  26  07:56:11  -6.59  -4.04  -567.761588    2      1      
iter:  27  07:58:59  -6.87  -4.00  -567.761702    2      1      
iter:  28  08:01:45  -7.19  -4.42  -567.761295    2      1      
iter:  29  08:04:33  -7.45  -4.40  -567.761499    2      1      

Converged after 29 iterations.

Dipole moment: (-45.145365, -28.814809, 0.709976) |e|*Ang

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

Kinetic:       +351.559922
Potential:     -473.093928
External:        +0.000000
XC:            -473.038860
Entropy (-ST):   -3.016960
Local:          +28.319847
--------------------------
Free energy:   -569.269978
Extrapolated:  -567.761499

Fermi level: -5.31214

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.34676    0.13016
  0   331     -5.30956    0.10968
  0   332     -5.29492    0.10156
  0   333     -5.28161    0.09428

  1   330     -5.38498    0.29976
  1   331     -5.34326    0.25652
  1   332     -5.32179    0.23293
  1   333     -5.31072    0.22064



Forces in eV/Ang:
  0 O    -0.00000    0.00516    1.69376
  1 Mn    0.00000   -0.04622   -2.38032
  2 Mn   -0.00000    0.00245    2.78161
  3 O    -0.92255   -0.00207   -1.01985
  4 O     0.92255   -0.00207   -1.01985
  5 O     0.00000   -0.02585    0.28040
  6 O     0.00000   -0.03719   -0.69728
  7 Mn   -0.00000    0.13693    0.13148
  8 Mn   -0.00000    0.09298   -0.57552
  9 O     0.04363   -0.07046   -0.03876
 10 O    -0.04363   -0.07046   -0.03876
 11 O    -0.00000    0.22626    0.27239
 12 O    -0.00000    0.05728    0.17603
 13 Mn    0.00000   -0.16790   -0.02600
 14 Mn   -0.00000    0.04800   -0.02108
 15 O    -0.03406   -0.01319    0.05691
 16 O     0.03406   -0.01319    0.05691
 17 O     0.00000   -0.04628   -0.22847
 18 O    -0.00000    0.08890    0.12880
 19 Mn    0.00000   -0.11266   -0.18028
 20 Mn   -0.00000    0.14776   -0.42829
 21 O    -0.10673    0.16085    0.14503
 22 O     0.10673    0.16085    0.14503
 23 O     0.00000   -0.10258    0.18027
 24 O     0.00000   -0.01122    1.66104
 25 Mn   -0.00000    0.02570   -2.50913
 26 Mn    0.00000   -0.00025    2.78377
 27 O    -0.92039   -0.00038   -1.02357
 28 O     0.92039   -0.00038   -1.02357
 29 O    -0.00000    0.02240    0.44090
 30 O    -0.00000    0.04640   -0.68980
 31 Mn    0.00000   -0.00589    0.17251
 32 Mn    0.00000   -0.08829   -0.22542
 33 O     0.08136    0.03449   -0.08807
 34 O    -0.08136    0.03449   -0.08807
 35 O     0.00000   -0.23627    0.23718
 36 O     0.00000   -0.12579   -0.11593
 37 Mn    0.00000   -0.03770    0.08264
 38 Mn    0.00000    0.00505   -0.01559
 39 O     0.00821    0.01450   -0.03400
 40 O    -0.00821    0.01450   -0.03400
 41 O     0.00000   -0.15345    0.19221
 42 O     0.00000   -0.02344    0.01482
 43 Mn    0.00000   -0.21745   -0.54113
 44 Mn   -0.00000    0.00481   -2.97294
 45 O    -0.11817    0.02475    1.01875
 46 O     0.11817    0.02475    1.01875
 47 O     0.00000   -0.08430    0.45130
 48 O    -0.00000    0.00257    1.62358
 49 Mn   -0.00000    0.01251   -2.40828
 50 Mn    0.00000   -0.00120    2.74671
 51 O    -0.91699    0.00203   -1.01958
 52 O     0.91699    0.00203   -1.01958
 53 O    -0.00000    0.00714    0.40482
 54 O     0.00000   -0.00531   -0.60984
 55 Mn    0.00000   -0.14063    0.18865
 56 Mn   -0.00000    0.05384    0.06611
 57 O     0.02072    0.04534    0.01259
 58 O    -0.02072    0.04534    0.01259
 59 O    -0.00000    0.03252    0.18583
 60 O     0.00000   -0.04928   -0.06406
 61 Mn   -0.00000    0.33996    0.42979
 62 Mn    0.00000   -0.13642   -0.02679
 63 O    -0.01520    0.01027   -0.07166
 64 O     0.01520    0.01027   -0.07166
 65 O    -0.00000    0.01663   -0.06136
 66 O     0.00000   -0.06703    0.08683
 67 Mn   -0.00000    0.36221   -0.56721
 68 Mn    0.00000   -0.22728    0.10117
 69 O    -0.18725   -0.03995    0.81966
 70 O     0.18725   -0.03995    0.81966
 71 O    -0.00000    0.07957    0.30589
 72 N     0.00000   -0.23401    0.34635
 73 N    -0.00000    0.07297   -0.20958
 74 O    -0.00000    0.09659   -0.25917

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.187532   24.536511    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.681747   25.554388    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.751289   23.474421    ( 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  08:45:26  -3.42   +inf  -569.051630    3      1      
iter:   2  08:48:14  -1.31  -2.14  -695.182773    36     1      
iter:   3  08:51:03  -2.03  -1.19  -589.680539    3      1      
iter:   4  08:53:47  -1.93  -1.66  -569.601640    4      1      
iter:   5  08:56:23  -2.30  -2.10  -568.795058    4      1      
iter:   6  08:59:04  -2.51  -2.16  -567.841970    3      1      
iter:   7  09:01:52  -2.40  -2.75  -568.750573    3      1      
iter:   8  09:04:40  -3.02  -2.19  -567.835995    3      1      
iter:   9  09:07:27  -3.36  -2.74  -567.791285    3      1      
iter:  10  09:10:16  -3.67  -2.92  -567.782694    3      1      
iter:  11  09:13:02  -3.86  -3.11  -567.806880    3      1      
iter:  12  09:15:51  -4.04  -2.88  -567.766064    3      1      
iter:  13  09:18:38  -4.38  -3.60  -567.765767    2      1      
iter:  14  09:21:27  -4.53  -3.62  -567.763815    2      1      
iter:  15  09:24:15  -4.84  -3.76  -567.766265    2      1      
iter:  16  09:27:04  -4.86  -3.53  -567.763726    2      1      
iter:  17  09:29:53  -5.14  -3.62  -567.764557    2      1      
iter:  18  09:32:41  -5.13  -3.79  -567.764147    2      1      
iter:  19  09:35:29  -5.45  -3.70  -567.765149    2      1      
iter:  20  09:38:12  -5.68  -3.45  -567.763369    2      1      
iter:  21  09:40:55  -5.63  -3.88  -567.762934    2      1      
iter:  22  09:43:44  -5.88  -3.83  -567.763682    2      1      
iter:  23  09:46:33  -6.13  -3.90  -567.762733    2      1      
iter:  24  09:49:21  -6.26  -3.81  -567.763233    2      1      
iter:  25  09:52:10  -5.77  -3.93  -567.765392    2      1      
iter:  26  09:54:57  -5.93  -3.47  -567.762837    2      1      
iter:  27  09:57:44  -6.49  -4.03  -567.763114    2      1      
iter:  28  10:00:31  -6.57  -4.04  -567.762604    2      1      
iter:  29  10:03:19  -6.71  -4.14  -567.763014    2      1      
iter:  30  10:06:06  -6.65  -4.13  -567.762501    2      1      
iter:  31  10:08:53  -6.47  -4.03  -567.763317    2      1      
iter:  32  10:11:40  -6.27  -3.83  -567.763522    2      1      
iter:  33  10:14:28  -6.44  -3.83  -567.762526    2      1      
iter:  34  10:17:16  -6.81  -4.21  -567.762679    2      1      
iter:  35  10:19:53  -6.98  -4.19  -567.762507    2      1      
iter:  36  10:22:31  -7.12  -4.21  -567.762844    2      1      
iter:  37  10:25:17  -7.02  -4.23  -567.762492    2      1      
iter:  38  10:28:07  -6.80  -4.21  -567.762616    2      1      
iter:  39  10:30:53  -6.72  -3.92  -567.762764    2      1      
iter:  40  10:33:41  -6.84  -4.24  -567.762654    2      1      
iter:  41  10:36:28  -6.90  -4.17  -567.762775    2      1      
iter:  42  10:39:14  -7.09  -4.23  -567.762354    2      1      
iter:  43  10:42:03  -7.24  -4.32  -567.762559    2      1      
iter:  44  10:44:50  -6.89  -4.25  -567.762725    2      1      
iter:  45  10:47:39  -6.87  -3.99  -567.762509    2      1      
iter:  46  10:50:26  -7.09  -4.29  -567.762515    2      1      
iter:  47  10:53:14  -7.03  -4.35  -567.762309    2      1      
iter:  48  10:56:01  -7.19  -4.21  -567.762677    2      1      
iter:  49  10:58:49  -7.34  -4.30  -567.762410    2      1      
iter:  50  11:01:28  -7.16  -4.45  -567.762557    2      1      
iter:  51  11:04:06  -7.12  -4.09  -567.762516    2      1      
iter:  52  11:06:53  -7.33  -4.44  -567.762431    2      1      
iter:  53  11:09:43  -7.13  -4.30  -567.762641    2      1      
iter:  54  11:12:31  -7.18  -4.32  -567.762248    2      1      
iter:  55  11:15:19  -7.40  -4.39  -567.762468    2      1      

Converged after 55 iterations.

Dipole moment: (-45.145429, -28.815744, 0.717329) |e|*Ang

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

Kinetic:       +351.597255
Potential:     -473.140854
External:        +0.000000
XC:            -473.012833
Entropy (-ST):   -3.016824
Local:          +28.302376
--------------------------
Free energy:   -569.270880
Extrapolated:  -567.762468

Fermi level: -5.30465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.33920    0.13012
  0   331     -5.30204    0.10967
  0   332     -5.28714    0.10141
  0   333     -5.27411    0.09428

  1   330     -5.37734    0.29961
  1   331     -5.33583    0.25659
  1   332     -5.31441    0.23306
  1   333     -5.30316    0.22057



Forces in eV/Ang:
  0 O    -0.00000    0.00336    1.69489
  1 Mn    0.00000   -0.04585   -2.37961
  2 Mn   -0.00000    0.00033    2.77967
  3 O    -0.92104   -0.00162   -1.01995
  4 O     0.92104   -0.00162   -1.01995
  5 O     0.00000   -0.02706    0.28114
  6 O     0.00000   -0.03742   -0.69704
  7 Mn   -0.00000    0.13707    0.13146
  8 Mn   -0.00000    0.09159   -0.57592
  9 O     0.04325   -0.07054   -0.03875
 10 O    -0.04325   -0.07054   -0.03875
 11 O    -0.00000    0.22622    0.27241
 12 O    -0.00000    0.05664    0.17639
 13 Mn    0.00000   -0.16588   -0.02643
 14 Mn   -0.00000    0.04936   -0.02003
 15 O    -0.03402   -0.01307    0.05694
 16 O     0.03402   -0.01307    0.05694
 17 O     0.00000   -0.04730   -0.22674
 18 O    -0.00000    0.08897    0.12894
 19 Mn    0.00000   -0.11302   -0.17946
 20 Mn   -0.00000    0.14743   -0.42671
 21 O    -0.10629    0.16093    0.14404
 22 O     0.10629    0.16093    0.14404
 23 O     0.00000   -0.10281    0.18067
 24 O     0.00000   -0.01189    1.66309
 25 Mn   -0.00000    0.02343   -2.50497
 26 Mn    0.00000   -0.00075    2.78091
 27 O    -0.91897   -0.00227   -1.02379
 28 O     0.91897   -0.00227   -1.02379
 29 O    -0.00000    0.02217    0.44133
 30 O    -0.00000    0.04623   -0.68799
 31 Mn    0.00000   -0.00683    0.17217
 32 Mn    0.00000   -0.08813   -0.22569
 33 O     0.08085    0.03400   -0.08811
 34 O    -0.08085    0.03400   -0.08811
 35 O     0.00000   -0.23641    0.23732
 36 O     0.00000   -0.12475   -0.11546
 37 Mn    0.00000   -0.03755    0.08326
 38 Mn    0.00000    0.00319   -0.01516
 39 O     0.00754    0.01428   -0.03463
 40 O    -0.00754    0.01428   -0.03463
 41 O     0.00000   -0.15163    0.19642
 42 O     0.00000   -0.02351    0.01506
 43 Mn    0.00000   -0.21769   -0.54136
 44 Mn    0.00000    0.00234   -2.96876
 45 O    -0.11782    0.02462    1.01912
 46 O     0.11782    0.02462    1.01912
 47 O     0.00000   -0.08386    0.45369
 48 O    -0.00000    0.00509    1.62522
 49 Mn   -0.00000    0.01431   -2.40274
 50 Mn   -0.00000    0.00142    2.74442
 51 O    -0.91552    0.00344   -1.01979
 52 O     0.91552    0.00344   -1.01979
 53 O    -0.00000    0.00858    0.40602
 54 O     0.00000   -0.00503   -0.60934
 55 Mn    0.00000   -0.13981    0.18834
 56 Mn   -0.00000    0.05492    0.06583
 57 O     0.02019    0.04590    0.01258
 58 O    -0.02019    0.04590    0.01258
 59 O    -0.00000    0.03267    0.18550
 60 O     0.00000   -0.04879   -0.06370
 61 Mn   -0.00000    0.33811    0.43001
 62 Mn    0.00000   -0.13568   -0.02662
 63 O    -0.01510    0.01005   -0.07205
 64 O     0.01510    0.01005   -0.07205
 65 O    -0.00000    0.01622   -0.05958
 66 O     0.00000   -0.06630    0.08778
 67 Mn   -0.00000    0.36267   -0.56622
 68 Mn    0.00000   -0.22690    0.10257
 69 O    -0.18640   -0.03968    0.82052
 70 O     0.18640   -0.03968    0.82052
 71 O    -0.00000    0.07946    0.30524
 72 N     0.00000   -0.17020    0.19770
 73 N    -0.00000    0.04282   -0.16172
 74 O    -0.00000    0.05222   -0.16998

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.186304   24.540542    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.684683   25.553452    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.749965   23.467265    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:21:38  -3.19   +inf  -568.237194    2      1      
iter:   2  11:24:26  -1.79  -2.34  -622.192334    34     1      
iter:   3  11:27:14  -2.22  -1.39  -572.587189    4      1      
iter:   4  11:30:03  -2.48  -1.92  -568.325926    4      1      
iter:   5  11:32:52  -2.80  -2.31  -567.796215    3      1      
iter:   6  11:35:41  -3.00  -3.00  -567.796460    3      1      
iter:   7  11:38:28  -3.54  -2.88  -567.768607    2      1      
iter:   8  11:41:15  -3.75  -3.31  -567.786295    2      1      
iter:   9  11:43:51  -3.93  -2.94  -567.770923    2      1      
iter:  10  11:46:33  -3.94  -3.24  -567.776834    2      1      
iter:  11  11:49:21  -4.18  -3.11  -567.777290    2      1      
iter:  12  11:52:08  -4.41  -3.06  -567.769741    3      1      
iter:  13  11:54:57  -4.66  -3.20  -567.759252    3      1      
iter:  14  11:57:46  -4.81  -3.57  -567.765432    2      1      
iter:  15  12:00:35  -5.10  -3.27  -567.761247    2      1      
iter:  16  12:03:24  -5.33  -3.48  -567.760346    2      1      
iter:  17  12:06:11  -5.44  -3.71  -567.760022    2      1      
iter:  18  12:09:00  -5.44  -3.72  -567.759391    2      1      
iter:  19  12:11:48  -5.49  -3.57  -567.762008    3      1      
iter:  20  12:14:37  -5.56  -3.65  -567.762669    2      1      
iter:  21  12:17:26  -5.59  -3.34  -567.760898    2      1      
iter:  22  12:20:14  -5.67  -3.55  -567.759532    2      1      
iter:  23  12:23:02  -5.99  -3.79  -567.759562    2      1      
iter:  24  12:25:38  -6.02  -3.90  -567.760576    2      1      
iter:  25  12:28:15  -5.85  -3.71  -567.758607    2      1      
iter:  26  12:30:59  -5.68  -3.76  -567.762324    2      1      
iter:  27  12:33:45  -5.78  -3.45  -567.760322    2      1      
iter:  28  12:36:34  -5.78  -3.56  -567.759948    2      1      
iter:  29  12:39:22  -6.08  -3.81  -567.759442    2      1      
iter:  30  12:42:10  -6.21  -3.92  -567.758858    2      1      
iter:  31  12:44:59  -6.20  -3.88  -567.760099    2      1      
iter:  32  12:47:48  -5.99  -3.89  -567.759941    2      1      
iter:  33  12:50:37  -6.03  -3.60  -567.759749    2      1      
iter:  34  12:53:24  -5.91  -3.67  -567.759238    2      1      
iter:  35  12:56:13  -6.04  -3.75  -567.759284    2      1      
iter:  36  12:59:00  -6.29  -3.90  -567.759699    2      1      
iter:  37  13:01:47  -6.47  -3.91  -567.758636    2      1      
iter:  38  13:04:36  -6.33  -4.05  -567.759616    2      1      
iter:  39  13:07:21  -6.33  -3.85  -567.759572    2      1      
iter:  40  13:10:03  -6.16  -3.81  -567.759754    2      1      
iter:  41  13:12:51  -6.14  -3.79  -567.759307    2      1      
iter:  42  13:15:39  -6.29  -3.84  -567.758629    2      1      
iter:  43  13:18:27  -6.53  -3.92  -567.759398    2      1      
iter:  44  13:21:16  -6.61  -4.14  -567.758982    2      1      
iter:  45  13:24:03  -6.61  -4.04  -567.758909    2      1      
iter:  46  13:26:52  -6.46  -4.04  -567.759040    2      1      
iter:  47  13:29:38  -6.38  -3.87  -567.759264    2      1      
iter:  48  13:32:28  -6.39  -3.88  -567.759671    2      1      
iter:  49  13:35:14  -6.60  -3.93  -567.758653    2      1      
iter:  50  13:38:03  -6.82  -4.19  -567.758947    2      1      
iter:  51  13:40:51  -6.82  -4.23  -567.759105    2      1      
iter:  52  13:43:40  -6.71  -4.23  -567.759142    2      1      
iter:  53  13:46:27  -6.67  -3.99  -567.759062    2      1      
iter:  54  13:49:07  -6.56  -3.93  -567.758529    2      1      
iter:  55  13:51:55  -6.70  -3.99  -567.759205    2      1      
iter:  56  13:54:42  -6.98  -4.27  -567.758935    2      1      
iter:  57  13:57:31  -7.02  -4.34  -567.758771    2      1      
iter:  58  14:00:17  -6.93  -4.37  -567.758945    2      1      
iter:  59  14:03:06  -6.96  -4.10  -567.759048    2      1      
iter:  60  14:05:53  -6.79  -4.02  -567.759376    2      1      
iter:  61  14:08:42  -6.86  -4.09  -567.758645    2      1      
iter:  62  14:11:30  -7.10  -4.34  -567.758817    2      1      
iter:  63  14:14:16  -7.16  -4.41  -567.758973    2      1      
iter:  64  14:17:05  -7.16  -4.40  -567.758874    2      1      
iter:  65  14:19:52  -7.15  -4.25  -567.758943    2      1      
iter:  66  14:22:41  -7.02  -4.09  -567.758584    2      1      
iter:  67  14:25:28  -7.05  -4.21  -567.759081    2      1      
iter:  68  14:28:13  -7.20  -4.43  -567.758911    2      1      
iter:  69  14:30:54  -7.28  -4.47  -567.758783    2      1      
iter:  70  14:33:41  -7.37  -4.36  -567.758906    2      1      
iter:  71  14:36:29  -7.24  -4.38  -567.758885    2      1      
iter:  72  14:39:17  -7.20  -4.19  -567.759112    2      1      
iter:  73  14:42:06  -7.25  -4.32  -567.758671    2      1      
iter:  74  14:44:54  -7.30  -4.51  -567.758804    2      1      
iter:  75  14:47:42  -7.38  -4.47  -567.758933    2      1      
iter:  76  14:50:28  -7.60  -4.39  -567.758806    2      1      

Converged after 76 iterations.

Dipole moment: (-45.145071, -28.821873, 0.738442) |e|*Ang

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

Kinetic:       +351.403956
Potential:     -472.979257
External:        +0.000000
XC:            -472.975604
Entropy (-ST):   -3.016977
Local:          +28.300587
--------------------------
Free energy:   -569.267294
Extrapolated:  -567.758806

Fermi level: -5.28208

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.31645    0.13002
  0   331     -5.27939    0.10962
  0   332     -5.26413    0.10116
  0   333     -5.25157    0.09429

  1   330     -5.35456    0.29940
  1   331     -5.31356    0.25691
  1   332     -5.29202    0.23325
  1   333     -5.28077    0.22076



Forces in eV/Ang:
  0 O    -0.00000    0.00484    1.69484
  1 Mn    0.00000   -0.04683   -2.37167
  2 Mn   -0.00000    0.00196    2.78191
  3 O    -0.92223   -0.00246   -1.01913
  4 O     0.92223   -0.00246   -1.01913
  5 O     0.00000   -0.02610    0.28198
  6 O     0.00000   -0.03720   -0.69524
  7 Mn   -0.00000    0.13683    0.13171
  8 Mn   -0.00000    0.09310   -0.57475
  9 O     0.04361   -0.07064   -0.03808
 10 O    -0.04361   -0.07064   -0.03808
 11 O    -0.00000    0.22618    0.27234
 12 O    -0.00000    0.05662    0.17672
 13 Mn    0.00000   -0.16479   -0.02675
 14 Mn   -0.00000    0.04806   -0.01976
 15 O    -0.03389   -0.01407    0.05695
 16 O     0.03389   -0.01407    0.05695
 17 O     0.00000   -0.04621   -0.22846
 18 O    -0.00000    0.08846    0.12773
 19 Mn    0.00000   -0.11366   -0.17886
 20 Mn   -0.00000    0.14850   -0.43181
 21 O    -0.10642    0.16109    0.14721
 22 O     0.10642    0.16109    0.14721
 23 O     0.00000   -0.10262    0.18361
 24 O     0.00000   -0.01053    1.66193
 25 Mn   -0.00000    0.02590   -2.49971
 26 Mn   -0.00000    0.00031    2.78459
 27 O    -0.92026   -0.00023   -1.02301
 28 O     0.92026   -0.00023   -1.02301
 29 O    -0.00000    0.02283    0.44226
 30 O    -0.00000    0.04649   -0.68793
 31 Mn    0.00000   -0.00575    0.17295
 32 Mn    0.00000   -0.08839   -0.22465
 33 O     0.08135    0.03463   -0.08737
 34 O    -0.08135    0.03463   -0.08737
 35 O     0.00000   -0.23623    0.23701
 36 O     0.00000   -0.12499   -0.11631
 37 Mn    0.00000   -0.03517    0.08364
 38 Mn    0.00000    0.00425   -0.01441
 39 O     0.00817    0.01436   -0.03397
 40 O    -0.00817    0.01436   -0.03397
 41 O     0.00000   -0.15276    0.19635
 42 O     0.00000   -0.02335    0.01401
 43 Mn    0.00000   -0.21517   -0.53865
 44 Mn    0.00000   -0.00337   -2.95578
 45 O    -0.11943    0.02401    1.01630
 46 O     0.11943    0.02401    1.01630
 47 O     0.00000   -0.08406    0.45059
 48 O    -0.00000    0.00221    1.62437
 49 Mn   -0.00000    0.01292   -2.39991
 50 Mn    0.00000   -0.00129    2.74717
 51 O    -0.91680    0.00225   -1.01900
 52 O     0.91680    0.00225   -1.01900
 53 O    -0.00000    0.00695    0.40674
 54 O     0.00000   -0.00538   -0.60820
 55 Mn    0.00000   -0.14066    0.18902
 56 Mn   -0.00000    0.05351    0.06673
 57 O     0.02071    0.04537    0.01321
 58 O    -0.02071    0.04537    0.01321
 59 O    -0.00000    0.03253    0.18550
 60 O     0.00000   -0.04876   -0.06174
 61 Mn   -0.00000    0.33280    0.42882
 62 Mn    0.00000   -0.13518   -0.02625
 63 O    -0.01512    0.01107   -0.07162
 64 O     0.01512    0.01107   -0.07162
 65 O    -0.00000    0.01629   -0.06193
 66 O     0.00000   -0.06677    0.08635
 67 Mn   -0.00000    0.36008   -0.56243
 68 Mn    0.00000   -0.22790    0.09995
 69 O    -0.18804   -0.04017    0.81634
 70 O     0.18804   -0.04017    0.81634
 71 O    -0.00000    0.07985    0.30983
 72 N    -0.00000    0.36488   -0.94565
 73 N     0.00000   -0.25015    0.45489
 74 O     0.00000   -0.22978    0.41862

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.187755   24.537475    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.684771   25.554435    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.748227   23.468447    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:56:45  -3.61   +inf  -568.204154    3      1      
iter:   2  14:59:33  -1.74  -2.35  -626.161672    4      1      
iter:   3  15:02:22  -2.21  -1.42  -570.072855    3      1      
iter:   4  15:05:09  -2.62  -2.11  -567.966648    3      1      
iter:   5  15:07:58  -2.96  -2.54  -567.883228    3      1      
iter:   6  15:10:39  -3.27  -2.65  -567.771519    3      1      
iter:   7  15:13:26  -3.54  -3.22  -567.792825    2      1      
iter:   8  15:16:15  -3.99  -2.92  -567.784798    3      1      
iter:   9  15:19:04  -4.25  -3.06  -567.772139    2      1      
iter:  10  15:21:52  -4.34  -3.26  -567.767785    2      1      
iter:  11  15:24:39  -4.18  -3.52  -567.788568    3      1      
iter:  12  15:27:26  -4.48  -2.90  -567.768485    3      1      
iter:  13  15:30:13  -5.05  -3.31  -567.765567    2      1      
iter:  14  15:33:02  -4.62  -3.46  -567.794967    2      1      
iter:  15  15:35:48  -4.81  -2.91  -567.763608    2      1      
iter:  16  15:38:37  -5.41  -3.77  -567.762968    2      1      
iter:  17  15:41:24  -5.46  -3.72  -567.765411    2      1      
iter:  18  15:44:13  -5.50  -3.63  -567.762527    2      1      
iter:  19  15:46:59  -5.96  -3.67  -567.762401    2      1      
iter:  20  15:49:47  -5.87  -3.97  -567.764317    2      1      
iter:  21  15:52:27  -5.73  -3.53  -567.762575    2      1      
iter:  22  15:55:16  -5.77  -3.74  -567.762985    2      1      
iter:  23  15:58:03  -5.94  -3.81  -567.762798    2      1      
iter:  24  16:00:53  -5.70  -3.66  -567.765008    3      1      
iter:  25  16:03:41  -5.85  -3.62  -567.762407    2      1      
iter:  26  16:06:28  -6.38  -4.04  -567.762168    2      1      
iter:  27  16:09:17  -6.36  -3.92  -567.762728    2      1      
iter:  28  16:12:04  -6.22  -3.97  -567.762336    2      1      
iter:  29  16:14:53  -6.28  -4.06  -567.763160    2      1      
iter:  30  16:17:40  -6.07  -3.79  -567.761965    2      1      
iter:  31  16:20:29  -5.93  -3.79  -567.762912    2      1      
iter:  32  16:23:16  -6.35  -3.79  -567.762832    2      1      
iter:  33  16:26:03  -6.61  -3.95  -567.762353    2      1      
iter:  34  16:28:52  -6.57  -4.16  -567.762481    2      1      
iter:  35  16:31:38  -6.79  -4.24  -567.762275    2      1      
iter:  36  16:34:18  -6.80  -3.97  -567.762739    2      1      
iter:  37  16:37:05  -6.17  -4.09  -567.762519    2      1      
iter:  38  16:39:54  -6.26  -3.69  -567.762035    2      1      
iter:  39  16:42:41  -6.74  -4.22  -567.762210    2      1      
iter:  40  16:45:30  -6.83  -4.14  -567.762038    2      1      
iter:  41  16:48:17  -7.10  -4.42  -567.762291    2      1      
iter:  42  16:51:04  -7.67  -4.39  -567.762057    2      1      

Converged after 42 iterations.

Dipole moment: (-45.145141, -28.819222, 0.728911) |e|*Ang

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

Kinetic:       +351.307252
Potential:     -472.915244
External:        +0.000000
XC:            -472.964918
Entropy (-ST):   -3.017179
Local:          +28.319443
--------------------------
Free energy:   -569.270647
Extrapolated:  -567.762057

Fermi level: -5.29213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.32675    0.13015
  0   331     -5.28953    0.10967
  0   332     -5.27469    0.10145
  0   333     -5.26167    0.09432

  1   330     -5.36486    0.29965
  1   331     -5.32301    0.25626
  1   332     -5.30209    0.23327
  1   333     -5.29058    0.22050



Forces in eV/Ang:
  0 O    -0.00000    0.00528    1.69541
  1 Mn    0.00000   -0.04614   -2.37463
  2 Mn   -0.00000    0.00226    2.78120
  3 O    -0.92102   -0.00188   -1.01806
  4 O     0.92102   -0.00188   -1.01806
  5 O     0.00000   -0.02597    0.28114
  6 O     0.00000   -0.03714   -0.69542
  7 Mn   -0.00000    0.13716    0.13143
  8 Mn   -0.00000    0.09301   -0.57423
  9 O     0.04253   -0.07056   -0.03799
 10 O    -0.04253   -0.07056   -0.03799
 11 O    -0.00000    0.22615    0.27245
 12 O    -0.00000    0.05709    0.17605
 13 Mn    0.00000   -0.16496   -0.02786
 14 Mn   -0.00000    0.04739   -0.02090
 15 O    -0.03359   -0.01408    0.05636
 16 O     0.03359   -0.01408    0.05636
 17 O     0.00000   -0.04661   -0.23032
 18 O    -0.00000    0.08835    0.12754
 19 Mn    0.00000   -0.11374   -0.18398
 20 Mn   -0.00000    0.14855   -0.42940
 21 O    -0.10712    0.16083    0.14485
 22 O     0.10712    0.16083    0.14485
 23 O     0.00000   -0.10256    0.18424
 24 O     0.00000   -0.01164    1.66279
 25 Mn   -0.00000    0.02546   -2.50324
 26 Mn    0.00000   -0.00040    2.78342
 27 O    -0.91888   -0.00063   -1.02180
 28 O     0.91888   -0.00063   -1.02180
 29 O    -0.00000    0.02237    0.44149
 30 O    -0.00000    0.04627   -0.68761
 31 Mn    0.00000   -0.00606    0.17274
 32 Mn    0.00000   -0.08865   -0.22414
 33 O     0.08030    0.03444   -0.08724
 34 O    -0.08030    0.03444   -0.08724
 35 O     0.00000   -0.23621    0.23726
 36 O     0.00000   -0.12442   -0.11715
 37 Mn    0.00000   -0.03522    0.08255
 38 Mn    0.00000    0.00467   -0.01552
 39 O     0.00799    0.01420   -0.03470
 40 O    -0.00799    0.01420   -0.03470
 41 O     0.00000   -0.15137    0.19391
 42 O     0.00000   -0.02351    0.01330
 43 Mn    0.00000   -0.21641   -0.54299
 44 Mn    0.00000   -0.00027   -2.96907
 45 O    -0.11611    0.02060    1.01757
 46 O     0.11611    0.02060    1.01757
 47 O     0.00000   -0.08440    0.45193
 48 O    -0.00000    0.00292    1.62514
 49 Mn   -0.00000    0.01264   -2.40189
 50 Mn    0.00000   -0.00086    2.74624
 51 O    -0.91547    0.00210   -1.01787
 52 O     0.91547    0.00210   -1.01787
 53 O    -0.00000    0.00743    0.40607
 54 O     0.00000   -0.00526   -0.60767
 55 Mn    0.00000   -0.14063    0.18856
 56 Mn   -0.00000    0.05372    0.06752
 57 O     0.01964    0.04550    0.01334
 58 O    -0.01964    0.04550    0.01334
 59 O    -0.00000    0.03250    0.18556
 60 O     0.00000   -0.04947   -0.06310
 61 Mn   -0.00000    0.33252    0.42892
 62 Mn    0.00000   -0.13479   -0.02668
 63 O    -0.01476    0.01121   -0.07230
 64 O     0.01476    0.01121   -0.07230
 65 O    -0.00000    0.01626   -0.06357
 66 O     0.00000   -0.06657    0.08603
 67 Mn   -0.00000    0.36241   -0.56880
 68 Mn    0.00000   -0.22824    0.10059
 69 O    -0.18582   -0.03675    0.81830
 70 O     0.18582   -0.03675    0.81830
 71 O    -0.00000    0.07993    0.30880
 72 N    -0.00000    0.12457   -0.44150
 73 N     0.00000   -0.07491    0.10203
 74 O     0.00000   -0.13248    0.25080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.188773   24.533552    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.686146   25.553716    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.745560   23.471861    ( 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  16:57:22  -3.33   +inf  -568.517282    4      1      
iter:   2  17:00:11  -1.38  -2.28  -642.610657    36     1      
iter:   3  17:02:58  -2.03  -1.38  -571.133532    3      1      
iter:   4  17:05:48  -2.48  -1.99  -569.612077    3      1      
iter:   5  17:08:35  -2.85  -2.06  -568.015315    3      1      
iter:   6  17:11:22  -2.93  -2.49  -567.787437    3      1      
iter:   7  17:14:06  -3.13  -3.02  -567.982770    3      1      
iter:   8  17:16:49  -3.66  -2.53  -567.770178    3      1      
iter:   9  17:19:37  -3.94  -3.42  -567.790141    3      1      
iter:  10  17:22:24  -4.09  -2.95  -567.793418    3      1      
iter:  11  17:25:10  -4.29  -2.99  -567.766590    3      1      
iter:  12  17:27:58  -4.28  -3.45  -567.802586    2      1      
iter:  13  17:30:46  -4.45  -2.88  -567.767761    3      1      
iter:  14  17:33:33  -4.72  -3.45  -567.764968    2      1      
iter:  15  17:36:21  -5.03  -3.49  -567.769745    2      1      
iter:  16  17:39:07  -5.18  -3.23  -567.762616    2      1      
iter:  17  17:41:56  -5.34  -3.53  -567.764633    3      1      
iter:  18  17:44:43  -5.22  -3.67  -567.764296    2      1      
iter:  19  17:47:32  -5.46  -3.61  -567.764653    2      1      
iter:  20  17:50:20  -5.37  -3.39  -567.765487    2      1      
iter:  21  17:53:09  -5.45  -3.54  -567.764629    2      1      
iter:  22  17:55:57  -5.80  -3.45  -567.763125    2      1      
iter:  23  17:58:40  -6.11  -3.91  -567.762200    2      1      
iter:  24  18:01:25  -6.30  -3.80  -567.763024    2      1      
iter:  25  18:04:15  -5.91  -3.73  -567.763757    2      1      
iter:  26  18:07:03  -5.87  -3.68  -567.761774    2      1      
iter:  27  18:09:52  -5.73  -3.86  -567.765132    2      1      
iter:  28  18:12:40  -5.74  -3.42  -567.762012    2      1      
iter:  29  18:15:28  -6.01  -3.74  -567.763174    2      1      
iter:  30  18:18:16  -6.31  -3.98  -567.761963    2      1      
iter:  31  18:21:03  -6.51  -4.11  -567.762088    2      1      
iter:  32  18:23:52  -6.60  -3.97  -567.762364    2      1      
iter:  33  18:26:39  -6.23  -4.14  -567.762248    2      1      
iter:  34  18:29:28  -6.11  -3.70  -567.762765    2      1      
iter:  35  18:32:17  -6.17  -3.95  -567.762025    2      1      
iter:  36  18:35:05  -6.30  -3.68  -567.762307    2      1      
iter:  37  18:37:48  -6.64  -3.99  -567.761856    2      1      
iter:  38  18:40:26  -6.97  -4.26  -567.761883    2      1      
iter:  39  18:43:13  -6.73  -4.15  -567.762433    2      1      
iter:  40  18:46:01  -6.56  -3.87  -567.761681    2      1      
iter:  41  18:48:47  -6.35  -3.98  -567.763130    2      1      
iter:  42  18:51:36  -6.35  -3.78  -567.761605    2      1      
iter:  43  18:54:23  -6.61  -4.17  -567.762153    2      1      
iter:  44  18:57:12  -6.89  -4.09  -567.761951    2      1      
iter:  45  19:00:00  -6.96  -4.16  -567.761656    2      1      
iter:  46  19:02:49  -6.92  -4.11  -567.762067    2      1      
iter:  47  19:05:37  -6.83  -4.31  -567.761800    2      1      
iter:  48  19:08:26  -6.80  -3.91  -567.762163    2      1      
iter:  49  19:11:14  -6.73  -4.27  -567.761569    2      1      
iter:  50  19:14:00  -6.83  -4.26  -567.761844    2      1      
iter:  51  19:16:49  -6.88  -4.20  -567.762167    2      1      
iter:  52  19:19:36  -6.93  -4.10  -567.761727    2      1      
iter:  53  19:22:26  -7.11  -4.11  -567.761977    2      1      
iter:  54  19:25:14  -7.25  -4.32  -567.761638    2      1      
iter:  55  19:27:56  -7.22  -4.35  -567.761972    2      1      
iter:  56  19:30:42  -7.00  -4.36  -567.761824    2      1      
iter:  57  19:33:31  -6.91  -4.10  -567.761502    2      1      
iter:  58  19:36:19  -6.87  -4.11  -567.761929    2      1      
iter:  59  19:39:08  -7.11  -4.24  -567.761733    2      1      
iter:  60  19:41:56  -7.29  -4.23  -567.761922    2      1      
iter:  61  19:44:43  -7.53  -4.50  -567.761644    2      1      

Converged after 61 iterations.

Dipole moment: (-45.145318, -28.815143, 0.709806) |e|*Ang

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

Kinetic:       +351.770610
Potential:     -473.268255
External:        +0.000000
XC:            -473.081529
Entropy (-ST):   -3.017140
Local:          +28.326100
--------------------------
Free energy:   -569.270214
Extrapolated:  -567.761644

Fermi level: -5.31166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.34637    0.13020
  0   331     -5.30902    0.10964
  0   332     -5.29436    0.10152
  0   333     -5.28122    0.09433

  1   330     -5.38440    0.29966
  1   331     -5.34276    0.25651
  1   332     -5.32147    0.23312
  1   333     -5.31013    0.22053



Forces in eV/Ang:
  0 O    -0.00000    0.00510    1.69510
  1 Mn    0.00000   -0.04646   -2.37659
  2 Mn   -0.00000    0.00216    2.78189
  3 O    -0.92198   -0.00218   -1.01898
  4 O     0.92198   -0.00218   -1.01898
  5 O     0.00000   -0.02600    0.28115
  6 O     0.00000   -0.03703   -0.69587
  7 Mn   -0.00000    0.13683    0.13161
  8 Mn   -0.00000    0.09275   -0.57506
  9 O     0.04360   -0.07074   -0.03807
 10 O    -0.04360   -0.07074   -0.03807
 11 O    -0.00000    0.22610    0.27271
 12 O    -0.00000    0.05763    0.17731
 13 Mn    0.00000   -0.16547   -0.02714
 14 Mn   -0.00000    0.04760   -0.02093
 15 O    -0.03406   -0.01430    0.05628
 16 O     0.03406   -0.01430    0.05628
 17 O     0.00000   -0.04709   -0.22843
 18 O    -0.00000    0.08881    0.12802
 19 Mn    0.00000   -0.11311   -0.18836
 20 Mn   -0.00000    0.14921   -0.42852
 21 O    -0.10629    0.16087    0.14138
 22 O     0.10629    0.16087    0.14138
 23 O     0.00000   -0.10163    0.17849
 24 O     0.00000   -0.01107    1.66236
 25 Mn   -0.00000    0.02570   -2.50510
 26 Mn    0.00000   -0.00004    2.78414
 27 O    -0.91987   -0.00042   -1.02281
 28 O     0.91987   -0.00042   -1.02281
 29 O    -0.00000    0.02265    0.44138
 30 O    -0.00000    0.04630   -0.68844
 31 Mn    0.00000   -0.00583    0.17279
 32 Mn    0.00000   -0.08811   -0.22499
 33 O     0.08134    0.03460   -0.08738
 34 O    -0.08134    0.03460   -0.08738
 35 O     0.00000   -0.23596    0.23758
 36 O     0.00000   -0.12451   -0.11567
 37 Mn    0.00000   -0.03512    0.08407
 38 Mn    0.00000    0.00443   -0.01539
 39 O     0.00795    0.01454   -0.03460
 40 O    -0.00795    0.01454   -0.03460
 41 O     0.00000   -0.15023    0.20097
 42 O     0.00000   -0.02335    0.01355
 43 Mn    0.00000   -0.21744   -0.54659
 44 Mn    0.00000    0.00297   -2.97804
 45 O    -0.11663    0.02430    1.01625
 46 O     0.11663    0.02430    1.01625
 47 O     0.00000   -0.08430    0.44867
 48 O    -0.00000    0.00253    1.62481
 49 Mn   -0.00000    0.01276   -2.40433
 50 Mn    0.00000   -0.00111    2.74698
 51 O    -0.91645    0.00218   -1.01874
 52 O     0.91645    0.00218   -1.01874
 53 O    -0.00000    0.00713    0.40596
 54 O     0.00000   -0.00537   -0.60841
 55 Mn    0.00000   -0.14057    0.18889
 56 Mn   -0.00000    0.05357    0.06652
 57 O     0.02068    0.04549    0.01336
 58 O    -0.02068    0.04549    0.01336
 59 O    -0.00000    0.03236    0.18604
 60 O     0.00000   -0.04959   -0.06177
 61 Mn   -0.00000    0.33402    0.42982
 62 Mn    0.00000   -0.13506   -0.02664
 63 O    -0.01516    0.01126   -0.07213
 64 O     0.01516    0.01126   -0.07213
 65 O    -0.00000    0.01623   -0.06230
 66 O     0.00000   -0.06740    0.08590
 67 Mn   -0.00000    0.36354   -0.57302
 68 Mn    0.00000   -0.22927    0.10019
 69 O    -0.18602   -0.04004    0.81786
 70 O     0.18602   -0.04004    0.81786
 71 O    -0.00000    0.07858    0.30224
 72 N     0.00000   -0.22379    0.26867
 73 N    -0.00000    0.03751   -0.15214
 74 O    -0.00000    0.11607   -0.25365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.188575   24.533271    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.688398   25.553905    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.743608   23.468885    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:20:27  -3.70   +inf  -568.393719    3      1      
iter:   2  20:23:16  -1.53  -2.29  -647.828867    3      1      
iter:   3  20:26:05  -2.15  -1.33  -573.478242    3      1      
iter:   4  20:28:54  -2.49  -1.87  -568.366004    3      1      
iter:   5  20:31:43  -2.71  -2.28  -567.908282    3      1      
iter:   6  20:34:33  -2.99  -2.61  -567.795585    3      1      
iter:   7  20:37:22  -3.32  -2.93  -567.825605    3      1      
iter:   8  20:40:11  -3.72  -2.86  -567.771493    3      1      
iter:   9  20:43:00  -4.00  -3.31  -567.773694    2      1      
iter:  10  20:45:48  -4.19  -3.19  -567.841076    3      1      
iter:  11  20:48:37  -4.16  -2.71  -567.765948    3      1      
iter:  12  20:51:24  -4.61  -3.50  -567.765367    2      1      
iter:  13  20:54:12  -4.93  -3.64  -567.764195    2      1      
iter:  14  20:56:58  -5.05  -3.93  -567.763777    2      1      
iter:  15  20:59:46  -5.31  -3.67  -567.762765    2      1      
iter:  16  21:02:26  -5.60  -3.78  -567.763178    2      1      
iter:  17  21:05:14  -5.75  -4.23  -567.762928    2      1      
iter:  18  21:08:02  -5.93  -3.84  -567.762516    2      1      
iter:  19  21:10:50  -5.98  -4.07  -567.762645    2      1      
iter:  20  21:13:38  -6.26  -4.12  -567.763031    2      1      
iter:  21  21:16:25  -5.96  -3.98  -567.764316    2      1      
iter:  22  21:19:14  -6.20  -3.67  -567.762633    2      1      
iter:  23  21:22:00  -6.73  -4.17  -567.762451    2      1      
iter:  24  21:24:50  -6.91  -4.32  -567.762584    2      1      
iter:  25  21:27:37  -6.84  -4.40  -567.762721    2      1      
iter:  26  21:30:26  -6.71  -4.15  -567.762329    2      1      
iter:  27  21:33:15  -6.77  -4.16  -567.762579    2      1      
iter:  28  21:36:02  -6.60  -3.94  -567.762920    2      1      
iter:  29  21:38:52  -6.84  -4.10  -567.762606    2      1      
iter:  30  21:41:39  -7.36  -4.37  -567.762499    2      1      
iter:  31  21:44:27  -7.16  -4.53  -567.762461    2      1      
iter:  32  21:47:08  -7.37  -4.39  -567.762583    2      1      
iter:  33  21:49:57  -7.40  -4.47  -567.762487    2      1      

Converged after 33 iterations.

Dipole moment: (-45.145423, -28.815526, 0.714594) |e|*Ang

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

Kinetic:       +351.765216
Potential:     -473.257060
External:        +0.000000
XC:            -473.067717
Entropy (-ST):   -3.016678
Local:          +28.305412
--------------------------
Free energy:   -569.270827
Extrapolated:  -567.762487

Fermi level: -5.30592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.34018    0.12996
  0   331     -5.30300    0.10949
  0   332     -5.28717    0.10073
  0   333     -5.27529    0.09423

  1   330     -5.37797    0.29899
  1   331     -5.33766    0.25720
  1   332     -5.31614    0.23357
  1   333     -5.30448    0.22062



Forces in eV/Ang:
  0 O    -0.00000    0.00467    1.69565
  1 Mn    0.00000   -0.04688   -2.36912
  2 Mn   -0.00000    0.00187    2.78057
  3 O    -0.92163   -0.00249   -1.01830
  4 O     0.92163   -0.00249   -1.01830
  5 O     0.00000   -0.02635    0.28260
  6 O     0.00000   -0.03719   -0.69336
  7 Mn   -0.00000    0.13691    0.13204
  8 Mn   -0.00000    0.09300   -0.57387
  9 O     0.04329   -0.07061   -0.03710
 10 O    -0.04329   -0.07061   -0.03710
 11 O    -0.00000    0.22594    0.27368
 12 O    -0.00000    0.05626    0.17817
 13 Mn    0.00000   -0.16173   -0.02780
 14 Mn   -0.00000    0.04794   -0.01773
 15 O    -0.03348   -0.01497    0.05788
 16 O     0.03348   -0.01497    0.05788
 17 O     0.00000   -0.04763   -0.22459
 18 O    -0.00000    0.08851    0.12709
 19 Mn    0.00000   -0.11246   -0.17059
 20 Mn   -0.00000    0.14361   -0.43204
 21 O    -0.10709    0.16065    0.14688
 22 O     0.10709    0.16065    0.14688
 23 O     0.00000   -0.10377    0.18235
 24 O     0.00000   -0.01073    1.66311
 25 Mn   -0.00000    0.02594   -2.49699
 26 Mn   -0.00000    0.00037    2.78272
 27 O    -0.91956   -0.00035   -1.02218
 28 O     0.91956   -0.00035   -1.02218
 29 O    -0.00000    0.02280    0.44275
 30 O    -0.00000    0.04640   -0.68601
 31 Mn    0.00000   -0.00584    0.17313
 32 Mn    0.00000   -0.08849   -0.22371
 33 O     0.08102    0.03449   -0.08642
 34 O    -0.08102    0.03449   -0.08642
 35 O     0.00000   -0.23604    0.23869
 36 O     0.00000   -0.12374   -0.11534
 37 Mn    0.00000   -0.03333    0.08555
 38 Mn    0.00000    0.00339   -0.01358
 39 O     0.00794    0.01383   -0.03353
 40 O    -0.00794    0.01383   -0.03353
 41 O     0.00000   -0.15051    0.20438
 42 O     0.00000   -0.02332    0.01389
 43 Mn    0.00000   -0.21997   -0.53780
 44 Mn    0.00000   -0.00118   -2.97002
 45 O    -0.11693    0.02225    1.01827
 46 O     0.11693    0.02225    1.01827
 47 O     0.00000   -0.08315    0.45528
 48 O    -0.00000    0.00259    1.62547
 49 Mn   -0.00000    0.01296   -2.39663
 50 Mn    0.00000   -0.00122    2.74554
 51 O    -0.91613    0.00241   -1.01807
 52 O     0.91613    0.00241   -1.01807
 53 O    -0.00000    0.00737    0.40767
 54 O     0.00000   -0.00533   -0.60633
 55 Mn    0.00000   -0.14054    0.18926
 56 Mn   -0.00000    0.05358    0.06758
 57 O     0.02037    0.04545    0.01417
 58 O    -0.02037    0.04545    0.01417
 59 O    -0.00000    0.03273    0.18687
 60 O     0.00000   -0.04886   -0.05919
 61 Mn   -0.00000    0.32824    0.42981
 62 Mn    0.00000   -0.13329   -0.02530
 63 O    -0.01493    0.01227   -0.07093
 64 O     0.01493    0.01227   -0.07093
 65 O    -0.00000    0.01564   -0.05852
 66 O     0.00000   -0.06510    0.08710
 67 Mn   -0.00000    0.36274   -0.56246
 68 Mn    0.00000   -0.22351    0.09807
 69 O    -0.18624   -0.03766    0.81988
 70 O     0.18624   -0.03766    0.81988
 71 O    -0.00000    0.08041    0.30572
 72 N     0.00000   -0.22602    0.26248
 73 N    -0.00000    0.04717   -0.11761
 74 O    -0.00000    0.11018   -0.27351

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.187207   24.531453    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.706592   25.556386    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.727503   23.442605    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:22:53  -2.29   +inf  -572.439061    3      1      
iter:   2  22:25:40  -0.01  -1.82  -943.988183    37     1      
iter:   3  22:28:22  -1.50  -1.00  -666.031136    36     1      
iter:   4  22:31:11  -1.52  -1.36  -585.467719    3      1      
iter:   5  22:33:59  -1.64  -1.66  -570.248919    4      1      
iter:   6  22:36:48  -1.99  -2.03  -569.185274    4      1      
iter:   7  22:39:36  -1.44  -2.17  -583.464833    34     1      
iter:   8  22:42:25  -2.10  -1.59  -568.994585    3      1      
iter:   9  22:45:14  -2.52  -2.14  -568.508347    3      1      
iter:  10  22:48:01  -3.00  -2.21  -567.808380    2      1      
iter:  11  22:50:51  -3.09  -2.81  -567.872492    3      1      
iter:  12  22:53:40  -3.48  -2.68  -567.929403    3      1      
iter:  13  22:56:29  -3.66  -2.64  -567.782164    3      1      
iter:  14  22:59:18  -3.71  -3.01  -567.803227    2      1      
iter:  15  23:02:06  -3.77  -2.94  -567.866278    2      1      
iter:  16  23:04:55  -4.10  -2.67  -567.798814    3      1      
iter:  17  23:07:44  -4.47  -2.88  -567.776306    2      1      
iter:  18  23:10:28  -4.11  -3.16  -567.786097    3      1      
iter:  19  23:13:12  -4.36  -2.87  -567.779482    3      1      
iter:  20  23:16:00  -4.69  -3.03  -567.768029    2      1      
iter:  21  23:18:49  -4.74  -3.29  -567.785782    2      1      
iter:  22  23:21:38  -4.28  -2.94  -567.820227    2      1      
iter:  23  23:24:24  -4.39  -2.80  -567.763209    3      1      
iter:  24  23:27:12  -4.84  -3.34  -567.772605    3      1      
iter:  25  23:29:59  -4.72  -3.15  -567.765275    2      1      
iter:  26  23:32:46  -5.08  -3.23  -567.761147    3      1      
iter:  27  23:35:35  -5.45  -3.37  -567.759679    2      1      
iter:  28  23:38:21  -5.25  -3.63  -567.763687    2      1      
iter:  29  23:41:10  -5.10  -3.31  -567.762153    3      1      
iter:  30  23:43:57  -5.17  -3.50  -567.759163    2      1      
iter:  31  23:46:46  -4.92  -3.41  -567.771714    3      1      
iter:  32  23:49:33  -5.08  -3.12  -567.762600    2      1      
iter:  33  23:52:22  -5.44  -3.40  -567.760632    2      1      
iter:  34  23:55:02  -5.92  -3.46  -567.759579    2      1      
iter:  35  23:57:50  -5.83  -3.62  -567.758531    2      1      
iter:  36  00:00:37  -5.77  -3.59  -567.762488    3      1      
iter:  37  00:03:25  -5.20  -3.41  -567.761339    2      1      
iter:  38  00:06:13  -5.20  -3.38  -567.763474    2      1      
iter:  39  00:09:02  -5.19  -3.23  -567.760452    2      1      
iter:  40  00:11:50  -5.47  -3.45  -567.758390    2      1      
iter:  41  00:14:40  -5.75  -3.64  -567.760265    2      1      
iter:  42  00:17:28  -6.13  -3.56  -567.757638    2      1      
iter:  43  00:20:14  -6.05  -3.85  -567.758975    2      1      
iter:  44  00:23:03  -5.59  -3.60  -567.760804    2      1      
iter:  45  00:25:50  -5.29  -3.51  -567.763721    2      1      
iter:  46  00:28:38  -5.40  -3.24  -567.759357    3      1      
iter:  47  00:31:24  -5.33  -3.57  -567.758343    2      1      
iter:  48  00:34:12  -5.56  -3.43  -567.758277    3      1      
iter:  49  00:37:00  -6.37  -3.76  -567.757622    2      1      
iter:  50  00:39:45  -6.20  -3.89  -567.757834    2      1      
iter:  51  00:42:26  -5.71  -3.66  -567.760986    2      1      
iter:  52  00:45:14  -5.72  -3.43  -567.757408    2      1      
iter:  53  00:48:01  -5.63  -3.83  -567.762414    3      1      
iter:  54  00:50:49  -5.50  -3.37  -567.757128    2      1      
iter:  55  00:53:38  -5.91  -3.78  -567.757133    2      1      
iter:  56  00:56:25  -6.57  -3.98  -567.757316    2      1      
iter:  57  00:59:13  -6.55  -4.10  -567.757017    2      1      
iter:  58  01:01:59  -6.75  -3.84  -567.757258    2      1      
iter:  59  01:04:48  -6.26  -4.03  -567.757053    2      1      
iter:  60  01:07:36  -6.07  -3.69  -567.758160    2      1      
iter:  61  01:10:25  -6.18  -3.79  -567.757508    2      1      
iter:  62  01:13:13  -6.43  -3.84  -567.756925    2      1      
iter:  63  01:16:01  -6.43  -3.96  -567.757822    2      1      
iter:  64  01:18:51  -6.67  -3.88  -567.756998    2      1      
iter:  65  01:21:37  -6.85  -4.14  -567.757308    2      1      
iter:  66  01:24:19  -6.35  -3.94  -567.756651    2      1      
iter:  67  01:27:07  -6.34  -3.87  -567.757171    2      1      
iter:  68  01:29:56  -6.52  -4.10  -567.757438    2      1      
iter:  69  01:32:44  -6.29  -4.08  -567.757106    2      1      
iter:  70  01:35:32  -6.39  -3.69  -567.757225    2      1      
iter:  71  01:38:19  -6.92  -4.04  -567.756918    2      1      
iter:  72  01:41:06  -6.76  -4.26  -567.757639    2      1      
iter:  73  01:43:54  -6.57  -3.92  -567.756803    2      1      
iter:  74  01:46:41  -6.66  -4.16  -567.756873    2      1      
iter:  75  01:49:29  -6.52  -4.22  -567.757683    2      1      
iter:  76  01:52:16  -6.38  -3.87  -567.756831    2      1      
iter:  77  01:55:05  -6.86  -4.15  -567.756965    2      1      
iter:  78  01:57:53  -7.13  -4.02  -567.756684    2      1      
iter:  79  02:00:41  -7.01  -4.29  -567.757134    2      1      
iter:  80  02:03:27  -7.02  -4.17  -567.757005    2      1      
iter:  81  02:06:10  -6.87  -4.09  -567.756758    2      1      
iter:  82  02:08:55  -6.54  -3.96  -567.757213    2      1      
iter:  83  02:11:43  -6.48  -4.07  -567.757213    2      1      
iter:  84  02:14:31  -6.72  -3.93  -567.757336    2      1      
iter:  85  02:17:18  -6.86  -4.12  -567.756792    2      1      
iter:  86  02:20:07  -7.25  -4.33  -567.756841    2      1      
iter:  87  02:22:56  -7.54  -4.47  -567.756981    2      1      

Converged after 87 iterations.

Dipole moment: (-45.145052, -28.823889, 0.751239) |e|*Ang

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

Kinetic:       +351.077777
Potential:     -472.724112
External:        +0.000000
XC:            -472.896409
Entropy (-ST):   -3.015839
Local:          +28.293683
--------------------------
Free energy:   -569.264900
Extrapolated:  -567.756981

Fermi level: -5.27011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.30477    0.13018
  0   331     -5.26743    0.10962
  0   332     -5.25210    0.10113
  0   333     -5.23954    0.09426

  1   330     -5.34229    0.29911
  1   331     -5.30170    0.25703
  1   332     -5.28010    0.23331
  1   333     -5.26869    0.22065



Forces in eV/Ang:
  0 O    -0.00000    0.00565    1.69633
  1 Mn    0.00000   -0.04625   -2.37586
  2 Mn   -0.00000    0.00274    2.77938
  3 O    -0.92255   -0.00194   -1.01975
  4 O     0.92255   -0.00194   -1.01975
  5 O     0.00000   -0.02566    0.27799
  6 O     0.00000   -0.03724   -0.69884
  7 Mn   -0.00000    0.13698    0.13084
  8 Mn   -0.00000    0.09342   -0.57439
  9 O     0.04343   -0.07044   -0.03852
 10 O    -0.04343   -0.07044   -0.03852
 11 O    -0.00000    0.22620    0.27236
 12 O    -0.00000    0.05492    0.17609
 13 Mn    0.00000   -0.16406   -0.02660
 14 Mn   -0.00000    0.04773   -0.02010
 15 O    -0.03360   -0.01359    0.05788
 16 O     0.03360   -0.01359    0.05788
 17 O     0.00000   -0.04628   -0.22803
 18 O    -0.00000    0.08837    0.12986
 19 Mn    0.00000   -0.11434   -0.17952
 20 Mn   -0.00000    0.15167   -0.43453
 21 O    -0.10686    0.16108    0.14935
 22 O     0.10686    0.16108    0.14935
 23 O     0.00000   -0.10342    0.18717
 24 O     0.00000   -0.01141    1.66362
 25 Mn   -0.00000    0.02610   -2.50564
 26 Mn    0.00000   -0.00037    2.78176
 27 O    -0.92040   -0.00024   -1.02351
 28 O     0.92040   -0.00024   -1.02351
 29 O    -0.00000    0.02235    0.43777
 30 O    -0.00000    0.04647   -0.69153
 31 Mn    0.00000   -0.00587    0.17198
 32 Mn    0.00000   -0.08886   -0.22443
 33 O     0.08127    0.03459   -0.08802
 34 O    -0.08127    0.03459   -0.08802
 35 O     0.00000   -0.23629    0.23733
 36 O     0.00000   -0.12390   -0.11789
 37 Mn    0.00000   -0.03182    0.08283
 38 Mn    0.00000    0.00453   -0.01439
 39 O     0.00834    0.01411   -0.03322
 40 O    -0.00834    0.01411   -0.03322
 41 O     0.00000   -0.15171    0.21624
 42 O     0.00000   -0.02354    0.01530
 43 Mn    0.00000   -0.21645   -0.53943
 44 Mn    0.00000   -0.02025   -2.95693
 45 O    -0.11479    0.01574    1.01337
 46 O     0.11479    0.01574    1.01337
 47 O     0.00000   -0.08308    0.45364
 48 O    -0.00000    0.00231    1.62591
 49 Mn   -0.00000    0.01218   -2.40373
 50 Mn    0.00000   -0.00137    2.74447
 51 O    -0.91706    0.00177   -1.01953
 52 O     0.91706    0.00177   -1.01953
 53 O    -0.00000    0.00698    0.40253
 54 O     0.00000   -0.00533   -0.61109
 55 Mn    0.00000   -0.14075    0.18807
 56 Mn   -0.00000    0.05363    0.06647
 57 O     0.02054    0.04515    0.01268
 58 O    -0.02054    0.04515    0.01268
 59 O    -0.00000    0.03255    0.18515
 60 O     0.00000   -0.04875   -0.05900
 61 Mn   -0.00000    0.33139    0.42339
 62 Mn    0.00000   -0.13519   -0.02614
 63 O    -0.01421    0.01072   -0.07095
 64 O     0.01421    0.01072   -0.07095
 65 O    -0.00000    0.01529   -0.06174
 66 O     0.00000   -0.06525    0.08832
 67 Mn   -0.00000    0.36200   -0.56447
 68 Mn    0.00000   -0.22924    0.09704
 69 O    -0.18370   -0.03216    0.81490
 70 O     0.18370   -0.03216    0.81490
 71 O    -0.00000    0.08037    0.31260
 72 N    -0.00000    0.35620   -1.04328
 73 N     0.00000   -0.16613    0.33146
 74 O     0.00000   -0.27709    0.58717

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.186904   24.528666    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.704378   25.555732    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.729835   23.450049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:29:12  -3.28   +inf  -568.034540    3      1      
iter:   2  02:32:01  -2.25  -2.45  -576.475610    36     1      
iter:   3  02:34:49  -2.61  -1.75  -568.957442    37     1      
iter:   4  02:37:39  -3.08  -2.11  -567.930551    3      1      
iter:   5  02:40:28  -3.41  -2.58  -567.793220    3      1      
iter:   6  02:43:16  -3.77  -3.06  -567.764788    3      1      
iter:   7  02:46:04  -4.01  -3.48  -567.768947    2      1      
iter:   8  02:48:50  -4.42  -3.36  -567.771459    3      1      
iter:   9  02:51:27  -4.31  -3.26  -567.798141    2      1      
iter:  10  02:54:05  -4.33  -2.84  -567.792763    2      1      
iter:  11  02:56:52  -4.41  -2.93  -567.771810    2      1      
iter:  12  02:59:41  -4.79  -3.18  -567.767058    3      1      
iter:  13  03:02:29  -5.22  -3.53  -567.764108    2      1      
iter:  14  03:05:18  -5.39  -3.70  -567.762544    2      1      
iter:  15  03:08:06  -5.75  -3.74  -567.764071    2      1      
iter:  16  03:10:53  -5.46  -3.58  -567.767820    2      1      
iter:  17  03:13:42  -5.24  -3.30  -567.765827    2      1      
iter:  18  03:16:29  -5.24  -3.43  -567.762713    2      1      
iter:  19  03:19:19  -5.55  -3.51  -567.762300    2      1      
iter:  20  03:22:06  -5.72  -3.77  -567.763534    2      1      
iter:  21  03:24:55  -6.12  -3.78  -567.762432    2      1      
iter:  22  03:27:42  -6.14  -3.76  -567.762734    2      1      
iter:  23  03:30:31  -6.04  -3.75  -567.762216    2      1      
iter:  24  03:33:18  -5.73  -3.88  -567.764361    2      1      
iter:  25  03:36:06  -5.85  -3.58  -567.762640    2      1      
iter:  26  03:38:47  -5.74  -3.89  -567.762555    2      1      
iter:  27  03:41:36  -5.99  -3.57  -567.762580    2      1      
iter:  28  03:44:24  -6.36  -3.85  -567.762310    2      1      
iter:  29  03:47:13  -6.40  -3.92  -567.762267    2      1      
iter:  30  03:50:00  -6.23  -4.00  -567.761971    2      1      
iter:  31  03:52:49  -6.24  -3.80  -567.762185    2      1      
iter:  32  03:55:37  -5.88  -4.08  -567.764275    2      1      
iter:  33  03:58:26  -5.95  -3.64  -567.762472    2      1      
iter:  34  04:01:15  -6.29  -3.67  -567.761950    2      1      
iter:  35  04:04:02  -6.41  -3.95  -567.761866    2      1      
iter:  36  04:06:50  -6.49  -4.17  -567.762466    2      1      
iter:  37  04:09:36  -6.66  -3.88  -567.761906    2      1      
iter:  38  04:12:25  -6.34  -4.16  -567.761859    2      1      
iter:  39  04:15:12  -6.09  -3.81  -567.763391    2      1      
iter:  40  04:17:59  -6.27  -3.67  -567.762458    2      1      
iter:  41  04:20:47  -6.33  -3.97  -567.762285    2      1      
iter:  42  04:23:29  -6.45  -3.99  -567.761846    2      1      
iter:  43  04:26:14  -6.81  -4.00  -567.762013    2      1      
iter:  44  04:29:03  -6.88  -4.44  -567.762228    2      1      
iter:  45  04:31:51  -6.52  -4.18  -567.761981    2      1      
iter:  46  04:34:39  -6.62  -3.81  -567.761853    2      1      
iter:  47  04:37:27  -6.49  -4.07  -567.761985    2      1      
iter:  48  04:40:13  -6.50  -4.00  -567.762463    2      1      
iter:  49  04:43:02  -6.75  -3.97  -567.761829    2      1      
iter:  50  04:45:49  -7.15  -4.43  -567.761767    2      1      
iter:  51  04:48:38  -6.82  -4.30  -567.762330    2      1      
iter:  52  04:51:26  -6.97  -4.06  -567.762005    2      1      
iter:  53  04:54:14  -6.82  -4.30  -567.762020    2      1      
iter:  54  04:57:02  -6.76  -4.02  -567.761660    2      1      
iter:  55  04:59:50  -6.81  -4.09  -567.761990    2      1      
iter:  56  05:02:39  -7.16  -4.46  -567.762032    2      1      
iter:  57  05:05:25  -7.16  -4.47  -567.761797    2      1      
iter:  58  05:08:04  -7.31  -4.24  -567.761864    2      1      
iter:  59  05:10:51  -7.21  -4.39  -567.761969    2      1      
iter:  60  05:13:40  -7.20  -4.22  -567.762155    2      1      
iter:  61  05:16:27  -7.07  -4.28  -567.761788    2      1      
iter:  62  05:19:16  -7.18  -4.51  -567.761750    2      1      
iter:  63  05:22:02  -7.24  -4.42  -567.762001    2      1      
iter:  64  05:24:51  -7.28  -4.37  -567.761890    2      1      
iter:  65  05:27:38  -7.37  -4.45  -567.761858    2      1      
iter:  66  05:30:25  -7.55  -4.27  -567.761708    2      1      

Converged after 66 iterations.

Dipole moment: (-45.145003, -28.820861, 0.734737) |e|*Ang

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

Kinetic:       +351.228560
Potential:     -472.824757
External:        +0.000000
XC:            -472.980682
Entropy (-ST):   -3.016524
Local:          +28.323433
--------------------------
Free energy:   -569.269970
Extrapolated:  -567.761708

Fermi level: -5.28566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.32048    0.13026
  0   331     -5.28287    0.10956
  0   332     -5.26797    0.10131
  0   333     -5.25532    0.09438

  1   330     -5.35802    0.29929
  1   331     -5.31669    0.25643
  1   332     -5.29578    0.23346
  1   333     -5.28414    0.22054



Forces in eV/Ang:
  0 O    -0.00000    0.00397    1.69514
  1 Mn    0.00000   -0.04720   -2.37265
  2 Mn   -0.00000    0.00112    2.78257
  3 O    -0.92094   -0.00246   -1.01830
  4 O     0.92094   -0.00246   -1.01830
  5 O     0.00000   -0.02672    0.28279
  6 O     0.00000   -0.03725   -0.69318
  7 Mn   -0.00000    0.13684    0.13192
  8 Mn   -0.00000    0.09249   -0.57371
  9 O     0.04262   -0.07085   -0.03744
 10 O    -0.04262   -0.07085   -0.03744
 11 O    -0.00000    0.22603    0.27274
 12 O    -0.00000    0.05575    0.17591
 13 Mn    0.00000   -0.16243   -0.02820
 14 Mn   -0.00000    0.04773   -0.02024
 15 O    -0.03377   -0.01473    0.05631
 16 O     0.03377   -0.01473    0.05631
 17 O     0.00000   -0.04741   -0.23104
 18 O    -0.00000    0.08764    0.12745
 19 Mn    0.00000   -0.11408   -0.18871
 20 Mn   -0.00000    0.15235   -0.43294
 21 O    -0.10656    0.16085    0.14602
 22 O     0.10656    0.16085    0.14602
 23 O     0.00000   -0.10245    0.18386
 24 O     0.00000   -0.01056    1.66253
 25 Mn   -0.00000    0.02534   -2.49906
 26 Mn   -0.00000    0.00042    2.78450
 27 O    -0.91886   -0.00082   -1.02215
 28 O     0.91886   -0.00082   -1.02215
 29 O    -0.00000    0.02292    0.44272
 30 O    -0.00000    0.04634   -0.68535
 31 Mn    0.00000   -0.00622    0.17312
 32 Mn    0.00000   -0.08842   -0.22353
 33 O     0.08049    0.03444   -0.08674
 34 O    -0.08049    0.03444   -0.08674
 35 O     0.00000   -0.23605    0.23747
 36 O     0.00000   -0.12368   -0.11844
 37 Mn    0.00000   -0.03188    0.08309
 38 Mn    0.00000    0.00396   -0.01439
 39 O     0.00838    0.01414   -0.03462
 40 O    -0.00838    0.01414   -0.03462
 41 O     0.00000   -0.15085    0.20589
 42 O     0.00000   -0.02315    0.01263
 43 Mn    0.00000   -0.21709   -0.54521
 44 Mn    0.00000   -0.01115   -2.97881
 45 O    -0.11352    0.01457    1.01468
 46 O     0.11352    0.01457    1.01468
 47 O     0.00000   -0.08405    0.45089
 48 O    -0.00000    0.00322    1.62429
 49 Mn   -0.00000    0.01379   -2.39900
 50 Mn    0.00000   -0.00054    2.74776
 51 O    -0.91543    0.00286   -1.01809
 52 O     0.91543    0.00286   -1.01809
 53 O    -0.00000    0.00759    0.40790
 54 O     0.00000   -0.00522   -0.60609
 55 Mn    0.00000   -0.14014    0.18913
 56 Mn   -0.00000    0.05382    0.06728
 57 O     0.01972    0.04575    0.01395
 58 O    -0.01972    0.04575    0.01395
 59 O    -0.00000    0.03247    0.18578
 60 O     0.00000   -0.04859   -0.05961
 61 Mn   -0.00000    0.32800    0.42445
 62 Mn    0.00000   -0.13395   -0.02634
 63 O    -0.01459    0.01185   -0.07235
 64 O     0.01459    0.01185   -0.07235
 65 O    -0.00000    0.01584   -0.06468
 66 O     0.00000   -0.06674    0.08607
 67 Mn   -0.00000    0.36304   -0.57238
 68 Mn    0.00000   -0.23080    0.09681
 69 O    -0.18295   -0.03077    0.81497
 70 O     0.18295   -0.03077    0.81497
 71 O    -0.00000    0.07978    0.31130
 72 N    -0.00000    0.15060   -0.45543
 73 N     0.00000   -0.07646    0.07203
 74 O     0.00000   -0.08844    0.29718

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.186683   24.524434    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.706530   25.554524    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.729622   23.455254    ( 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  05:36:42  -3.24   +inf  -568.308224    4      1      
iter:   2  05:39:32  -1.85  -2.33  -587.405102    37     1      
iter:   3  05:42:21  -2.33  -1.66  -572.517300    38     1      
iter:   4  05:45:08  -2.70  -1.88  -568.660340    3      1      
iter:   5  05:47:55  -3.09  -2.22  -567.841962    2      1      
iter:   6  05:50:43  -3.24  -2.76  -567.785957    3      1      
iter:   7  05:53:23  -3.42  -3.05  -567.823593    3      1      
iter:   8  05:56:11  -3.96  -2.88  -567.768637    3      1      
iter:   9  05:58:58  -4.27  -3.43  -567.805057    3      1      
iter:  10  06:01:46  -4.07  -2.87  -567.850317    2      1      
iter:  11  06:04:33  -4.19  -2.71  -567.771286    2      1      
iter:  12  06:07:20  -4.39  -3.25  -567.780488    3      1      
iter:  13  06:10:08  -4.79  -3.08  -567.764624    2      1      
iter:  14  06:12:54  -4.89  -3.44  -567.765094    2      1      
iter:  15  06:15:43  -5.07  -3.60  -567.762946    2      1      
iter:  16  06:18:29  -5.27  -3.51  -567.765789    2      1      
iter:  17  06:21:19  -5.23  -3.37  -567.765037    2      1      
iter:  18  06:24:06  -5.26  -3.44  -567.764547    2      1      
iter:  19  06:26:56  -5.00  -3.63  -567.769216    3      1      
iter:  20  06:29:44  -5.27  -3.24  -567.762383    2      1      
iter:  21  06:32:33  -5.77  -3.67  -567.762977    2      1      
iter:  22  06:35:21  -6.03  -3.95  -567.762255    2      1      
iter:  23  06:38:00  -6.34  -3.73  -567.762054    2      1      
iter:  24  06:40:48  -6.08  -3.85  -567.762850    2      1      
iter:  25  06:43:37  -6.21  -3.93  -567.761820    2      1      
iter:  26  06:46:25  -5.89  -4.08  -567.762981    2      1      
iter:  27  06:49:14  -6.09  -3.90  -567.762364    2      1      
iter:  28  06:52:03  -6.24  -3.74  -567.762637    2      1      
iter:  29  06:54:51  -6.46  -3.92  -567.762507    2      1      
iter:  30  06:57:39  -6.58  -3.93  -567.761766    2      1      
iter:  31  07:00:26  -6.95  -4.10  -567.762172    2      1      
iter:  32  07:03:14  -6.63  -4.13  -567.761995    2      1      
iter:  33  07:06:03  -6.32  -3.96  -567.762719    2      1      
iter:  34  07:08:49  -6.39  -3.87  -567.762067    2      1      
iter:  35  07:11:38  -6.42  -4.03  -567.762190    2      1      
iter:  36  07:14:25  -6.28  -3.86  -567.762846    2      1      
iter:  37  07:17:14  -6.59  -4.01  -567.761920    2      1      
iter:  38  07:19:57  -7.03  -4.33  -567.762167    2      1      
iter:  39  07:22:40  -6.89  -4.26  -567.761919    2      1      
iter:  40  07:25:28  -6.97  -3.99  -567.761944    2      1      
iter:  41  07:28:17  -6.73  -4.36  -567.762212    2      1      
iter:  42  07:31:05  -6.57  -4.01  -567.761671    2      1      
iter:  43  07:33:54  -6.58  -4.03  -567.762352    2      1      
iter:  44  07:36:41  -6.89  -4.20  -567.761915    2      1      
iter:  45  07:39:30  -6.71  -4.10  -567.762434    2      1      
iter:  46  07:42:17  -6.87  -3.97  -567.762046    2      1      
iter:  47  07:45:05  -7.35  -4.46  -567.762016    2      1      
iter:  48  07:47:53  -7.39  -4.51  -567.762180    2      1      
iter:  49  07:50:41  -7.08  -4.35  -567.761737    2      1      
iter:  50  07:53:30  -7.13  -4.31  -567.762118    2      1      
iter:  51  07:56:18  -6.97  -4.38  -567.762012    2      1      
iter:  52  07:59:06  -6.98  -3.96  -567.761985    2      1      
iter:  53  08:01:53  -7.42  -4.49  -567.761946    2      1      

Converged after 53 iterations.

Dipole moment: (-45.145122, -28.816930, 0.718710) |e|*Ang

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

Kinetic:       +351.838703
Potential:     -473.292737
External:        +0.000000
XC:            -473.126465
Entropy (-ST):   -3.016172
Local:          +28.326638
--------------------------
Free energy:   -569.270032
Extrapolated:  -567.761946

Fermi level: -5.30263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.33763    0.13036
  0   331     -5.29982    0.10955
  0   332     -5.28542    0.10157
  0   333     -5.27227    0.09437

  1   330     -5.37516    0.29945
  1   331     -5.33367    0.25643
  1   332     -5.31254    0.23322
  1   333     -5.30114    0.22056



Forces in eV/Ang:
  0 O    -0.00000    0.00580    1.69494
  1 Mn    0.00000   -0.04632   -2.37754
  2 Mn   -0.00000    0.00254    2.78209
  3 O    -0.92167   -0.00198   -1.01927
  4 O     0.92167   -0.00198   -1.01927
  5 O     0.00000   -0.02550    0.28022
  6 O     0.00000   -0.03697   -0.69654
  7 Mn   -0.00000    0.13708    0.13123
  8 Mn   -0.00000    0.09367   -0.57459
  9 O     0.04322   -0.07051   -0.03858
 10 O    -0.04322   -0.07051   -0.03858
 11 O    -0.00000    0.22646    0.27260
 12 O    -0.00000    0.05640    0.17604
 13 Mn    0.00000   -0.16463   -0.02708
 14 Mn   -0.00000    0.04772   -0.02138
 15 O    -0.03378   -0.01348    0.05644
 16 O     0.03378   -0.01348    0.05644
 17 O     0.00000   -0.04709   -0.23078
 18 O    -0.00000    0.08873    0.12926
 19 Mn    0.00000   -0.11361   -0.19204
 20 Mn   -0.00000    0.15377   -0.43190
 21 O    -0.10691    0.16100    0.14440
 22 O     0.10691    0.16100    0.14440
 23 O     0.00000   -0.10137    0.18155
 24 O     0.00000   -0.01154    1.66207
 25 Mn   -0.00000    0.02596   -2.50731
 26 Mn    0.00000   -0.00032    2.78434
 27 O    -0.91949   -0.00035   -1.02305
 28 O     0.91949   -0.00035   -1.02305
 29 O    -0.00000    0.02233    0.44013
 30 O    -0.00000    0.04624   -0.68919
 31 Mn    0.00000   -0.00570    0.17261
 32 Mn    0.00000   -0.08878   -0.22447
 33 O     0.08110    0.03484   -0.08792
 34 O    -0.08110    0.03484   -0.08792
 35 O     0.00000   -0.23618    0.23742
 36 O     0.00000   -0.12449   -0.11756
 37 Mn    0.00000   -0.03250    0.08300
 38 Mn    0.00000    0.00471   -0.01494
 39 O     0.00866    0.01465   -0.03424
 40 O    -0.00866    0.01465   -0.03424
 41 O     0.00000   -0.15203    0.21240
 42 O     0.00000   -0.02347    0.01418
 43 Mn    0.00000   -0.21803   -0.54779
 44 Mn    0.00000   -0.00604   -2.98382
 45 O    -0.11411    0.01882    1.01467
 46 O     0.11411    0.01882    1.01467
 47 O     0.00000   -0.08417    0.45132
 48 O    -0.00000    0.00228    1.62445
 49 Mn   -0.00000    0.01236   -2.40554
 50 Mn    0.00000   -0.00121    2.74702
 51 O    -0.91607    0.00193   -1.01898
 52 O     0.91607    0.00193   -1.01898
 53 O    -0.00000    0.00688    0.40463
 54 O     0.00000   -0.00538   -0.60885
 55 Mn    0.00000   -0.14101    0.18856
 56 Mn   -0.00000    0.05331    0.06641
 57 O     0.02032    0.04500    0.01280
 58 O    -0.02032    0.04500    0.01280
 59 O    -0.00000    0.03225    0.18579
 60 O     0.00000   -0.04943   -0.05994
 61 Mn   -0.00000    0.33323    0.42433
 62 Mn    0.00000   -0.13576   -0.02679
 63 O    -0.01432    0.01046   -0.07204
 64 O     0.01432    0.01046   -0.07204
 65 O    -0.00000    0.01562   -0.06450
 66 O     0.00000   -0.06743    0.08686
 67 Mn   -0.00000    0.36437   -0.57591
 68 Mn    0.00000   -0.23239    0.09764
 69 O    -0.18368   -0.03470    0.81583
 70 O     0.18368   -0.03470    0.81583
 71 O    -0.00000    0.07842    0.30775
 72 N     0.00000   -0.11807    0.21191
 73 N     0.00000   -0.05165   -0.06080
 74 O    -0.00000    0.14983   -0.20478

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.185593   24.520398    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.715464   25.555739    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.723749   23.448173    ( 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  08:15:28  -3.17   +inf  -568.717245    2      1      
iter:   2  08:18:15  -1.32  -2.18  -681.594218    3      1      
iter:   3  08:21:02  -2.12  -1.22  -585.077774    4      1      
iter:   4  08:23:51  -2.11  -1.64  -569.195354    3      1      
iter:   5  08:26:40  -2.44  -2.13  -568.341604    4      1      
iter:   6  08:29:29  -2.75  -2.29  -567.818914    3      1      
iter:   7  08:32:15  -2.62  -2.85  -568.477806    3      1      
iter:   8  08:35:04  -3.27  -2.24  -567.801328    3      1      
iter:   9  08:37:51  -3.61  -2.93  -567.782674    2      1      
iter:  10  08:40:38  -3.91  -3.00  -567.784641    3      1      
iter:  11  08:43:26  -4.13  -3.10  -567.771837    3      1      
iter:  12  08:46:13  -4.32  -3.20  -567.766838    3      1      
iter:  13  08:49:02  -4.63  -3.52  -567.764838    2      1      
iter:  14  08:51:48  -4.80  -3.63  -567.762573    2      1      
iter:  15  08:54:29  -5.11  -3.84  -567.766716    2      1      
iter:  16  08:57:18  -5.13  -3.42  -567.763572    2      1      
iter:  17  09:00:06  -5.39  -3.61  -567.763148    2      1      
iter:  18  09:02:53  -5.37  -3.95  -567.762763    2      1      
iter:  19  09:05:41  -5.64  -3.66  -567.762896    2      1      
iter:  20  09:08:30  -6.04  -3.74  -567.762514    2      1      
iter:  21  09:11:18  -5.73  -3.95  -567.762628    2      1      
iter:  22  09:14:05  -6.01  -3.74  -567.762903    2      1      
iter:  23  09:16:53  -6.36  -3.98  -567.762228    2      1      
iter:  24  09:19:41  -6.45  -3.86  -567.762029    2      1      
iter:  25  09:22:29  -6.03  -4.02  -567.762096    2      1      
iter:  26  09:25:16  -6.26  -3.86  -567.762230    2      1      
iter:  27  09:28:04  -6.44  -4.08  -567.762141    2      1      
iter:  28  09:30:52  -6.40  -3.86  -567.761536    2      1      
iter:  29  09:33:38  -6.32  -3.91  -567.762510    2      1      
iter:  30  09:36:23  -6.53  -3.89  -567.762192    2      1      
iter:  31  09:39:07  -6.72  -4.23  -567.761876    2      1      
iter:  32  09:41:55  -6.81  -4.26  -567.761726    2      1      
iter:  33  09:44:43  -6.95  -4.27  -567.761751    2      1      
iter:  34  09:47:32  -6.87  -4.14  -567.762186    2      1      
iter:  35  09:50:19  -6.71  -4.19  -567.761879    2      1      
iter:  36  09:53:08  -6.95  -3.93  -567.761472    2      1      
iter:  37  09:55:56  -7.12  -4.30  -567.761747    2      1      
iter:  38  09:58:44  -7.00  -4.44  -567.761879    2      1      
iter:  39  10:01:31  -7.20  -4.18  -567.761810    2      1      
iter:  40  10:04:18  -7.14  -4.26  -567.761482    2      1      
iter:  41  10:07:06  -6.53  -4.24  -567.762253    2      1      
iter:  42  10:09:53  -6.64  -3.81  -567.761809    2      1      
iter:  43  10:12:42  -7.35  -4.40  -567.761713    2      1      
iter:  44  10:15:29  -7.29  -4.51  -567.761610    2      1      
iter:  45  10:18:13  -7.61  -4.51  -567.761545    2      1      

Converged after 45 iterations.

Dipole moment: (-45.145138, -28.817463, 0.724818) |e|*Ang

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

Kinetic:       +351.838846
Potential:     -473.290365
External:        +0.000000
XC:            -473.109729
Entropy (-ST):   -3.015907
Local:          +28.307656
--------------------------
Free energy:   -569.269498
Extrapolated:  -567.761545

Fermi level: -5.29671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.33181    0.13041
  0   331     -5.29381    0.10950
  0   332     -5.27953    0.10160
  0   333     -5.26643    0.09442

  1   330     -5.36925    0.29947
  1   331     -5.32752    0.25619
  1   332     -5.30668    0.23329
  1   333     -5.29530    0.22066



Forces in eV/Ang:
  0 O    -0.00000    0.00496    1.69471
  1 Mn    0.00000   -0.04679   -2.37505
  2 Mn   -0.00000    0.00198    2.78085
  3 O    -0.92088   -0.00226   -1.01903
  4 O     0.92088   -0.00226   -1.01903
  5 O     0.00000   -0.02617    0.28212
  6 O     0.00000   -0.03698   -0.69472
  7 Mn   -0.00000    0.13712    0.13152
  8 Mn   -0.00000    0.09318   -0.57469
  9 O     0.04330   -0.07059   -0.03865
 10 O    -0.04330   -0.07059   -0.03865
 11 O    -0.00000    0.22640    0.27206
 12 O    -0.00000    0.05492    0.17436
 13 Mn    0.00000   -0.16412   -0.02740
 14 Mn   -0.00000    0.04837   -0.02169
 15 O    -0.03429   -0.01342    0.05605
 16 O     0.03429   -0.01342    0.05605
 17 O     0.00000   -0.04738   -0.22937
 18 O    -0.00000    0.08882    0.13006
 19 Mn    0.00000   -0.11386   -0.19349
 20 Mn   -0.00000    0.15514   -0.42934
 21 O    -0.10679    0.16102    0.14442
 22 O     0.10679    0.16102    0.14442
 23 O     0.00000   -0.10114    0.18551
 24 O     0.00000   -0.01098    1.66230
 25 Mn   -0.00000    0.02599   -2.50348
 26 Mn    0.00000    0.00011    2.78293
 27 O    -0.91867   -0.00037   -1.02273
 28 O     0.91867   -0.00037   -1.02273
 29 O    -0.00000    0.02276    0.44185
 30 O    -0.00000    0.04632   -0.68724
 31 Mn    0.00000   -0.00600    0.17276
 32 Mn    0.00000   -0.08874   -0.22467
 33 O     0.08115    0.03463   -0.08808
 34 O    -0.08115    0.03463   -0.08808
 35 O     0.00000   -0.23623    0.23698
 36 O     0.00000   -0.12412   -0.11939
 37 Mn    0.00000   -0.03190    0.08201
 38 Mn    0.00000    0.00410   -0.01533
 39 O     0.00835    0.01448   -0.03523
 40 O    -0.00835    0.01448   -0.03523
 41 O     0.00000   -0.15262    0.21586
 42 O     0.00000   -0.02374    0.01444
 43 Mn    0.00000   -0.21880   -0.54806
 44 Mn    0.00000   -0.01155   -2.98326
 45 O    -0.11185    0.01570    1.01499
 46 O     0.11185    0.01570    1.01499
 47 O     0.00000   -0.08371    0.45862
 48 O    -0.00000    0.00264    1.62418
 49 Mn   -0.00000    0.01284   -2.40233
 50 Mn    0.00000   -0.00110    2.74598
 51 O    -0.91528    0.00220   -1.01871
 52 O     0.91528    0.00220   -1.01871
 53 O    -0.00000    0.00720    0.40688
 54 O     0.00000   -0.00540   -0.60744
 55 Mn    0.00000   -0.14072    0.18883
 56 Mn   -0.00000    0.05368    0.06599
 57 O     0.02033    0.04526    0.01267
 58 O    -0.02033    0.04526    0.01267
 59 O    -0.00000    0.03231    0.18520
 60 O     0.00000   -0.04872   -0.06009
 61 Mn   -0.00000    0.33351    0.42164
 62 Mn    0.00000   -0.13570   -0.02746
 63 O    -0.01469    0.01044   -0.07276
 64 O     0.01469    0.01044   -0.07276
 65 O    -0.00000    0.01523   -0.06305
 66 O     0.00000   -0.06698    0.08791
 67 Mn   -0.00000    0.36567   -0.57658
 68 Mn    0.00000   -0.23298    0.10001
 69 O    -0.18162   -0.03100    0.81720
 70 O     0.18162   -0.03100    0.81720
 71 O    -0.00000    0.07769    0.31185
 72 N     0.00000   -0.16498    0.32248
 73 N     0.00000   -0.03402   -0.09293
 74 O    -0.00000    0.08426   -0.32199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   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    4.181986   24.518328    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.726827   25.558261    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.710249   23.430038    ( 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  10:29:31  -2.67   +inf  -568.329707    3      1      
iter:   2  10:32:18  -1.58  -2.27  -642.668418    4      1      
iter:   3  10:35:06  -2.14  -1.34  -571.217346    3      1      
iter:   4  10:37:55  -2.51  -1.92  -568.209583    3      1      
iter:   5  10:40:44  -2.65  -2.33  -567.853471    3      1      
iter:   6  10:43:33  -2.99  -2.69  -567.793901    3      1      
iter:   7  10:46:23  -3.37  -2.90  -567.796976    3      1      
iter:   8  10:49:11  -3.71  -2.96  -567.765215    3      1      
iter:   9  10:52:01  -3.86  -3.40  -567.783167    2      1      
iter:  10  10:54:49  -3.93  -3.11  -567.784207    3      1      
iter:  11  10:57:32  -4.11  -2.98  -567.785326    3      1      
iter:  12  11:00:18  -4.31  -3.00  -567.796521    3      1      
iter:  13  11:03:08  -4.44  -2.96  -567.767427    2      1      
iter:  14  11:05:56  -4.63  -3.24  -567.765206    3      1      
iter:  15  11:08:46  -5.07  -3.48  -567.762171    2      1      
iter:  16  11:11:35  -5.27  -3.72  -567.762968    2      1      
iter:  17  11:14:23  -4.99  -3.72  -567.769833    3      1      
iter:  18  11:17:12  -4.88  -3.24  -567.766889    3      1      
iter:  19  11:20:00  -5.07  -3.22  -567.765234    3      1      
iter:  20  11:22:49  -5.00  -3.55  -567.769879    2      1      
iter:  21  11:25:36  -5.22  -3.16  -567.762395    3      1      
iter:  22  11:28:24  -5.82  -3.72  -567.760981    2      1      
iter:  23  11:31:12  -5.85  -3.94  -567.761586    2      1      
iter:  24  11:34:00  -5.69  -3.69  -567.763383    3      1      
iter:  25  11:36:45  -5.71  -3.56  -567.760489    2      1      
iter:  26  11:39:29  -5.33  -3.85  -567.770713    2      1      
iter:  27  11:42:18  -5.39  -3.22  -567.761740    2      1      
iter:  28  11:45:05  -5.69  -3.56  -567.761832    2      1      
