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

User:   hao@node252.cluster
Date:   Wed Nov 10 08:56:03 2021
Arch:   x86_64
Pid:    57706
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: 157.58 MiB
  Calculator: 1064.65 MiB
    Density: 76.14 MiB
      Arrays: 15.24 MiB
      Localized functions: 55.10 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.59 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.62 MiB
    Wavefunctions: 974.93 MiB
      Arrays psit_nG: 467.54 MiB
      Eigensolver: 498.14 MiB
      Projections: 1.68 MiB
      Projectors: 7.56 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   O                
                N                
          OMn   N  Mn            
            O  O Mn  O           
        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    1.468157   23.413789    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.245697   24.609069    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.463319   24.804954    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:59:55  +0.81   +inf  -623.489423    3      1      
iter:   2  09:02:44  +0.08  -1.08  -693.107801    3      1      
iter:   3  09:05:34  -0.05  -1.05  -888.333833    37     1      
iter:   4  09:08:22  -0.43  -0.96  -732.678643    36     1      
iter:   5  09:11:11  -0.41  -1.08  -708.821230    26     1      
iter:   6  09:13:58  -0.48  -1.18  -619.205364    4      1      
iter:   7  09:16:48  +0.25  -1.23  -763.845303    38     1      
iter:   8  09:19:37  -0.84  -1.10  -615.278261    36     1      
iter:   9  09:22:25  -1.33  -1.25  -581.856069    3      1      
iter:  10  09:25:13  -1.23  -1.33  -630.444713    4      1      
iter:  11  09:28:01  -0.56  -1.22  -660.432797    35     1      
iter:  12  09:30:47  -0.93  -1.28  -587.047129    38     1      
iter:  13  09:33:33  -1.32  -1.35  -585.701461    36     1      
iter:  14  09:36:17  -1.50  -1.35  -570.710002    4      1      
iter:  15  09:39:01  -1.40  -1.48  -596.512440    36     1      
iter:  16  09:41:45  -1.88  -1.35  -583.996008    33     1      
iter:  17  09:44:31  -1.36  -1.37  -584.667033    37     1      
iter:  18  09:47:15  -1.46  -1.43  -579.840964    4      1      
iter:  19  09:49:58  -1.49  -1.46  -566.489775    4      1      
iter:  20  09:52:42  -1.90  -1.64  -567.652360    4      1      
iter:  21  09:55:26  -2.24  -1.59  -564.460535    3      1      
iter:  22  09:58:10  -2.61  -1.69  -564.072991    3      1      
iter:  23  10:00:54  -2.75  -1.70  -564.159655    3      1      
iter:  24  10:03:39  -2.41  -1.71  -566.653695    3      1      
iter:  25  10:06:23  -1.99  -1.66  -567.828117    37     1      
iter:  26  10:09:08  -2.38  -1.63  -564.726081    4      1      
iter:  27  10:11:50  -2.12  -1.76  -568.966305    3      1      
iter:  28  10:14:36  -2.25  -1.67  -565.440145    3      1      
iter:  29  10:17:21  -2.00  -1.84  -572.292416    3      1      
iter:  30  10:20:06  -2.10  -1.68  -567.301923    3      1      
iter:  31  10:22:51  -1.64  -1.80  -579.452606    37     1      
iter:  32  10:25:36  -1.86  -1.58  -567.420987    37     1      
iter:  33  10:28:22  -1.86  -1.78  -575.329963    3      1      
iter:  34  10:31:07  -2.14  -1.60  -564.885265    4      1      
iter:  35  10:33:52  -2.48  -1.95  -564.159353    3      1      
iter:  36  10:36:38  -2.93  -2.01  -563.958290    3      1      
iter:  37  10:39:23  -2.86  -2.07  -564.531975    3      1      
iter:  38  10:42:07  -2.91  -1.98  -564.117116    3      1      
iter:  39  10:44:52  -2.45  -2.03  -568.833552    3      1      
iter:  40  10:47:37  -2.36  -1.77  -567.607922    4      1      
iter:  41  10:50:22  -2.55  -1.80  -564.272646    3      1      
iter:  42  10:53:07  -2.75  -2.06  -564.371538    3      1      
iter:  43  10:55:52  -2.79  -2.08  -565.156460    3      1      
iter:  44  10:58:37  -2.78  -1.98  -564.182213    4      1      
iter:  45  11:01:23  -3.16  -2.09  -564.180397    3      1      
iter:  46  11:04:09  -3.01  -2.14  -565.253441    3      1      
iter:  47  11:06:54  -2.84  -1.98  -564.368866    3      1      
iter:  48  11:09:38  -2.86  -2.14  -564.523822    3      1      
iter:  49  11:12:21  -2.75  -2.18  -565.332302    3      1      
iter:  50  11:15:06  -2.40  -2.03  -566.558161    4      1      
iter:  51  11:17:51  -2.60  -1.92  -564.045945    4      1      
iter:  52  11:20:36  -3.03  -2.32  -564.151749    3      1      
iter:  53  11:23:21  -3.33  -2.30  -563.953954    3      1      
iter:  54  11:26:07  -3.95  -2.37  -563.921434    3      1      
iter:  55  11:28:51  -3.52  -2.43  -564.365654    3      1      
iter:  56  11:31:35  -3.13  -2.22  -564.629488    3      1      
iter:  57  11:34:20  -3.02  -2.22  -564.045468    3      1      
iter:  58  11:37:05  -3.36  -2.39  -564.067699    3      1      
iter:  59  11:39:48  -3.10  -2.48  -564.360934    3      1      
iter:  60  11:42:32  -3.32  -2.33  -564.037272    3      1      
iter:  61  11:45:16  -3.61  -2.46  -564.167641    3      1      
iter:  62  11:48:02  -3.75  -2.36  -564.044773    3      1      
iter:  63  11:50:46  -3.60  -2.53  -563.972737    3      1      
iter:  64  11:53:30  -3.92  -2.53  -563.945875    3      1      
iter:  65  11:56:15  -3.74  -2.63  -564.027905    3      1      
iter:  66  11:58:59  -3.60  -2.56  -564.054726    3      1      
iter:  67  12:01:45  -3.56  -2.54  -564.287577    3      1      
iter:  68  12:04:29  -3.82  -2.33  -563.966184    3      1      
iter:  69  12:07:13  -3.76  -2.66  -564.000614    3      1      
iter:  70  12:09:57  -4.26  -2.59  -563.955439    3      1      
iter:  71  12:12:40  -4.50  -2.70  -563.939021    2      1      
iter:  72  12:15:25  -4.36  -2.77  -563.954238    3      1      
iter:  73  12:18:10  -4.04  -2.71  -564.089936    2      1      
iter:  74  12:20:55  -4.02  -2.50  -563.996785    2      1      
iter:  75  12:23:41  -3.74  -2.63  -564.012385    3      1      
iter:  76  12:26:27  -4.09  -2.60  -563.939485    3      1      
iter:  77  12:29:14  -4.51  -2.81  -563.925549    2      1      
iter:  78  12:32:00  -5.01  -2.88  -563.922170    2      1      
iter:  79  12:34:45  -5.23  -2.93  -563.929849    2      1      
iter:  80  12:37:29  -5.02  -2.86  -563.929244    2      1      
iter:  81  12:40:14  -4.31  -2.88  -563.979682    3      1      
iter:  82  12:42:59  -4.05  -2.82  -563.945152    3      1      
iter:  83  12:45:44  -3.99  -2.85  -564.009803    2      1      
iter:  84  12:48:29  -3.99  -2.63  -563.970394    2      1      
iter:  85  12:51:14  -4.26  -2.77  -563.959531    3      1      
iter:  86  12:53:59  -4.54  -2.87  -563.929292    2      1      
iter:  87  12:56:44  -4.66  -3.05  -563.928192    2      1      
iter:  88  12:59:29  -4.70  -3.05  -563.933060    3      1      
iter:  89  13:02:15  -4.74  -3.09  -563.947679    2      1      
iter:  90  13:05:01  -4.94  -2.89  -563.927717    2      1      
iter:  91  13:07:47  -5.14  -3.18  -563.931518    2      1      
iter:  92  13:10:34  -4.72  -3.16  -563.935065    2      1      
iter:  93  13:13:21  -4.87  -3.07  -563.937093    2      1      
iter:  94  13:16:07  -4.71  -3.19  -563.929410    2      1      
iter:  95  13:18:54  -4.44  -3.23  -563.994513    2      1      
iter:  96  13:21:41  -4.53  -2.70  -563.928044    2      1      
iter:  97  13:24:27  -5.28  -3.31  -563.927832    2      1      
iter:  98  13:27:14  -4.97  -3.47  -563.928644    2      1      
iter:  99  13:29:59  -5.29  -3.25  -563.927186    2      1      
iter: 100  13:32:46  -5.59  -3.45  -563.925780    2      1      
iter: 101  13:35:32  -5.27  -3.51  -563.937678    3      1      
iter: 102  13:38:17  -5.30  -3.11  -563.927352    2      1      
iter: 103  13:41:01  -5.89  -3.51  -563.926467    2      1      
iter: 104  13:43:45  -6.05  -3.62  -563.926433    2      1      
iter: 105  13:46:30  -6.43  -3.62  -563.925991    2      1      
iter: 106  13:49:14  -6.61  -3.68  -563.926929    2      1      
iter: 107  13:52:00  -6.09  -3.66  -563.927018    2      1      
iter: 108  13:54:46  -5.90  -3.45  -563.925529    2      1      
iter: 109  13:57:33  -6.00  -3.66  -563.926466    2      1      
iter: 110  14:00:21  -6.18  -3.63  -563.926296    2      1      
iter: 111  14:03:10  -6.24  -3.70  -563.926566    2      1      
iter: 112  14:05:58  -6.80  -3.72  -563.925847    2      1      
iter: 113  14:08:47  -6.52  -3.79  -563.927014    2      1      
iter: 114  14:11:33  -6.45  -3.62  -563.927143    2      1      
iter: 115  14:14:21  -6.22  -3.75  -563.926246    2      1      
iter: 116  14:17:08  -6.24  -3.67  -563.926458    2      1      
iter: 117  14:19:56  -5.93  -3.71  -563.925844    2      1      
iter: 118  14:22:41  -6.30  -3.68  -563.926613    2      1      
iter: 119  14:25:25  -6.41  -3.82  -563.926391    2      1      
iter: 120  14:28:08  -6.79  -3.74  -563.925860    2      1      
iter: 121  14:30:51  -6.61  -3.82  -563.926606    2      1      
iter: 122  14:33:35  -6.78  -3.82  -563.926411    2      1      
iter: 123  14:36:19  -6.15  -3.85  -563.927384    2      1      
iter: 124  14:39:03  -6.29  -3.72  -563.925965    2      1      
iter: 125  14:41:46  -6.27  -3.84  -563.926248    2      1      
iter: 126  14:44:30  -6.59  -3.80  -563.926754    2      1      
iter: 127  14:47:14  -6.67  -3.89  -563.926046    2      1      
iter: 128  14:49:58  -7.21  -3.88  -563.926039    2      1      
iter: 129  14:52:42  -6.75  -4.01  -563.926059    2      1      
iter: 130  14:55:25  -6.71  -3.89  -563.926574    2      1      
iter: 131  14:58:09  -6.61  -3.89  -563.926670    2      1      
iter: 132  15:00:54  -6.60  -3.96  -563.925814    2      1      
iter: 133  15:03:40  -6.49  -3.95  -563.926777    2      1      
iter: 134  15:06:24  -6.86  -3.80  -563.926325    2      1      
iter: 135  15:09:10  -7.01  -4.04  -563.926410    2      1      
iter: 136  15:11:56  -7.09  -4.06  -563.926085    2      1      
iter: 137  15:14:43  -7.22  -4.05  -563.926047    2      1      
iter: 138  15:17:28  -6.96  -4.10  -563.926635    2      1      
iter: 139  15:20:13  -6.56  -4.03  -563.926368    2      1      
iter: 140  15:22:57  -6.66  -3.89  -563.926178    2      1      
iter: 141  15:25:43  -7.00  -4.01  -563.926152    2      1      
iter: 142  15:28:28  -7.05  -4.16  -563.926366    2      1      
iter: 143  15:31:14  -7.55  -4.14  -563.926402    2      1      

Converged after 143 iterations.

Dipole moment: (-45.155252, -29.296747, 0.208501) |e|*Ang

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

Kinetic:       +357.081290
Potential:     -476.162852
External:        +0.000000
XC:            -471.648304
Entropy (-ST):   -3.047272
Local:          +28.327102
--------------------------
Free energy:   -565.450038
Extrapolated:  -563.926402

Fermi level: -5.81940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.84882    0.12734
  0   331     -5.82196    0.11253
  0   332     -5.79694    0.09869
  0   333     -5.78569    0.09256

  1   330     -5.89451    0.30196
  1   331     -5.85104    0.25709
  1   332     -5.82866    0.23250
  1   333     -5.81610    0.21856



Forces in eV/Ang:
  0 O    -0.00000    0.00585    1.71185
  1 Mn    0.00000   -0.04419   -2.39725
  2 Mn   -0.00000    0.00249    2.76980
  3 O    -0.92353   -0.00199   -1.01832
  4 O     0.92353   -0.00199   -1.01832
  5 O     0.00000   -0.02454    0.28238
  6 O     0.00000   -0.03670   -0.69670
  7 Mn   -0.00000    0.13624    0.13243
  8 Mn   -0.00000    0.09044   -0.58336
  9 O     0.04332   -0.06989   -0.03760
 10 O    -0.04332   -0.06989   -0.03760
 11 O    -0.00000    0.22550    0.27224
 12 O    -0.00000    0.07440    0.18986
 13 Mn    0.00000   -0.17237   -0.01273
 14 Mn   -0.00000    0.05371   -0.01173
 15 O    -0.03483   -0.01551    0.05902
 16 O     0.03483   -0.01551    0.05902
 17 O     0.00000   -0.04115   -0.17652
 18 O    -0.00000    0.08805    0.10113
 19 Mn    0.00000   -0.02967    0.00285
 20 Mn   -0.00000    0.10801   -0.07445
 21 O    -0.06942    0.08304    0.05621
 22 O     0.06942    0.08304    0.05621
 23 O     0.00000   -0.12608    0.01289
 24 O     0.00000   -0.01186    1.67974
 25 Mn   -0.00000    0.02422   -2.51896
 26 Mn    0.00000   -0.00071    2.77220
 27 O    -0.92169   -0.00045   -1.02182
 28 O     0.92169   -0.00045   -1.02182
 29 O    -0.00000    0.02124    0.45146
 30 O    -0.00000    0.04582   -0.68950
 31 Mn    0.00000   -0.00477    0.17319
 32 Mn    0.00000   -0.08700   -0.23387
 33 O     0.07830    0.03378   -0.08548
 34 O    -0.07830    0.03378   -0.08548
 35 O     0.00000   -0.23711    0.23590
 36 O     0.00000   -0.11560   -0.08514
 37 Mn    0.00000   -0.07859    0.07197
 38 Mn    0.00000    0.00066   -0.01350
 39 O    -0.00048    0.01544   -0.03727
 40 O     0.00048    0.01544   -0.03727
 41 O     0.00000   -0.08578   -0.14362
 42 O     0.00000   -0.00410   -0.00621
 43 Mn    0.00000   -0.20448   -0.35544
 44 Mn    0.00000   -0.16821   -2.98895
 45 O    -0.17246    0.26428    0.87110
 46 O     0.17246    0.26428    0.87110
 47 O     0.00000   -0.07075    0.27784
 48 O    -0.00000    0.00249    1.64659
 49 Mn   -0.00000    0.01127   -2.42707
 50 Mn    0.00000   -0.00084    2.73561
 51 O    -0.91803    0.00210   -1.01813
 52 O     0.91803    0.00210   -1.01813
 53 O    -0.00000    0.00824    0.41146
 54 O     0.00000   -0.00570   -0.61019
 55 Mn    0.00000   -0.13987    0.18887
 56 Mn   -0.00000    0.05230    0.07105
 57 O     0.02107    0.04578    0.01282
 58 O    -0.02107    0.04578    0.01282
 59 O    -0.00000    0.03317    0.18853
 60 O     0.00000   -0.03279   -0.10389
 61 Mn   -0.00000    0.28872    0.49964
 62 Mn    0.00000   -0.13591   -0.02669
 63 O    -0.02444    0.00987   -0.07035
 64 O     0.02444    0.00987   -0.07035
 65 O    -0.00000    0.03613   -0.03408
 66 O     0.00000   -0.08010    0.06782
 67 Mn   -0.00000    0.28235   -0.41604
 68 Mn    0.00000   -0.07341    0.12947
 69 O    -0.24622   -0.20387    0.91557
 70 O     0.24622   -0.20387    0.91557
 71 O    -0.00000    0.08974    0.15741
 72 N    -0.00000    0.54447   -1.53671
 73 N     0.00000   -7.04581    0.82196
 74 O    -0.00000    6.49892    0.78753

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   O                
                N                
          OMn   N  Mn            
            O  O Mn  O           
        OMn   O    O             
          O                      
       Mn   OnO MnO    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    1.468984   23.409046    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.222610   24.611793    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.479407   24.815285    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:12:36  -1.92   +inf  -575.156514    34     1      
iter:   2  16:15:22  +0.47  -1.65  -1217.871421    36     1      
iter:   3  16:18:08  -1.26  -0.85  -697.648813    37     1      
iter:   4  16:20:53  -1.01  -1.23  -577.796792    2      1      
iter:   5  16:23:36  -0.66  -1.64  -570.942437    32     1      
iter:   6  16:26:20  -0.55  -1.66  -569.598389    3      1      
iter:   7  16:29:05  -0.20  -1.75  -576.429043    2      1      
iter:   8  16:31:48  -0.50  -1.65  -566.944784    38     1      
iter:   9  16:34:32  -0.86  -2.00  -565.137784    4      1      
iter:  10  16:37:16  -1.39  -2.21  -565.785557    3      1      
iter:  11  16:40:00  -1.62  -2.10  -564.779826    3      1      
iter:  12  16:42:44  -2.07  -2.23  -566.184571    4      1      
iter:  13  16:45:28  -1.55  -2.06  -565.944541    4      1      
iter:  14  16:48:12  -2.21  -2.03  -564.346179    4      1      
iter:  15  16:50:56  -2.40  -2.57  -564.419867    3      1      
iter:  16  16:53:39  -2.49  -2.47  -564.403896    3      1      
iter:  17  16:56:24  -2.77  -2.43  -564.334594    3      1      
iter:  18  16:59:09  -2.73  -2.59  -564.331863    3      1      
iter:  19  17:01:53  -2.29  -2.53  -565.420548    3      1      
iter:  20  17:04:38  -2.82  -2.11  -564.552172    4      1      
iter:  21  17:07:23  -3.20  -2.36  -564.274518    3      1      
iter:  22  17:10:07  -3.43  -2.67  -564.217548    3      1      
iter:  23  17:12:52  -3.51  -2.81  -564.233092    2      1      
iter:  24  17:15:35  -3.62  -2.73  -564.254141    3      1      
iter:  25  17:18:20  -3.30  -2.72  -564.211056    3      1      
iter:  26  17:21:05  -2.85  -2.81  -566.056801    3      1      
iter:  27  17:23:51  -3.12  -2.00  -564.206304    3      1      
iter:  28  17:26:37  -3.70  -2.84  -564.193897    3      1      
iter:  29  17:29:24  -4.04  -2.88  -564.173281    3      1      
iter:  30  17:32:08  -4.14  -3.07  -564.171003    3      1      
iter:  31  17:34:51  -4.24  -3.03  -564.170282    2      1      
iter:  32  17:37:35  -4.06  -3.08  -564.168233    3      1      
iter:  33  17:40:20  -3.95  -3.06  -564.169601    3      1      
iter:  34  17:43:06  -4.19  -3.10  -564.158264    3      1      
iter:  35  17:45:51  -4.35  -3.21  -564.153099    3      1      
iter:  36  17:48:33  -4.54  -3.43  -564.159902    3      1      
iter:  37  17:51:06  -4.75  -3.31  -564.153523    2      1      
iter:  38  17:53:51  -4.63  -3.57  -564.181665    2      1      
iter:  39  17:56:37  -4.72  -2.88  -564.153102    2      1      
iter:  40  17:59:21  -5.00  -3.65  -564.153154    2      1      
iter:  41  18:02:06  -5.09  -3.63  -564.155558    2      1      
iter:  42  18:04:50  -5.13  -3.48  -564.153358    2      1      
iter:  43  18:07:34  -5.23  -3.34  -564.153213    3      1      
iter:  44  18:10:18  -5.20  -3.67  -564.155401    2      1      
iter:  45  18:13:03  -5.03  -3.50  -564.160314    2      1      
iter:  46  18:15:48  -5.19  -3.19  -564.154298    2      1      
iter:  47  18:18:33  -5.40  -3.55  -564.152805    2      1      
iter:  48  18:21:18  -5.38  -3.53  -564.156206    2      1      
iter:  49  18:24:03  -5.56  -3.49  -564.152714    2      1      
iter:  50  18:26:48  -6.03  -3.63  -564.152612    2      1      
iter:  51  18:29:33  -5.65  -3.85  -564.153189    2      1      
iter:  52  18:32:18  -5.44  -3.55  -564.153289    2      1      
iter:  53  18:35:01  -5.59  -3.60  -564.155369    2      1      
iter:  54  18:37:44  -5.72  -3.47  -564.151574    2      1      
iter:  55  18:40:28  -5.58  -3.77  -564.155398    2      1      
iter:  56  18:43:12  -5.94  -3.47  -564.152145    2      1      
iter:  57  18:45:57  -6.55  -4.04  -564.152422    2      1      
iter:  58  18:48:42  -6.83  -4.07  -564.152316    2      1      
iter:  59  18:51:27  -6.96  -4.02  -564.151852    2      1      
iter:  60  18:54:11  -6.59  -4.15  -564.153001    2      1      
iter:  61  18:56:56  -5.96  -3.89  -564.153445    2      1      
iter:  62  18:59:40  -5.96  -3.48  -564.152370    2      1      
iter:  63  19:02:25  -6.44  -4.04  -564.151953    2      1      
iter:  64  19:05:10  -6.82  -4.12  -564.151946    2      1      
iter:  65  19:07:56  -7.07  -4.18  -564.152220    2      1      
iter:  66  19:10:42  -7.00  -4.08  -564.151635    2      1      
iter:  67  19:13:26  -6.79  -4.18  -564.152569    2      1      
iter:  68  19:16:09  -6.67  -4.05  -564.152345    2      1      
iter:  69  19:18:53  -6.81  -3.78  -564.152273    2      1      
iter:  70  19:21:39  -6.69  -4.12  -564.152362    2      1      
iter:  71  19:24:26  -6.71  -3.99  -564.152059    2      1      
iter:  72  19:27:11  -6.72  -4.16  -564.152594    2      1      
iter:  73  19:29:53  -6.15  -3.98  -564.151144    2      1      
iter:  74  19:32:35  -6.13  -3.79  -564.152605    2      1      
iter:  75  19:35:19  -6.42  -3.97  -564.152389    2      1      
iter:  76  19:38:02  -7.03  -3.85  -564.152137    2      1      
iter:  77  19:40:45  -7.42  -4.15  -564.152153    2      1      

Converged after 77 iterations.

Dipole moment: (-45.156355, -29.322864, 0.174756) |e|*Ang

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

Kinetic:       +351.976196
Potential:     -472.230950
External:        +0.000000
XC:            -470.612010
Entropy (-ST):   -3.048129
Local:          +28.238676
--------------------------
Free energy:   -565.676217
Extrapolated:  -564.152153

Fermi level: -5.85419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.88354    0.12730
  0   331     -5.85643    0.11235
  0   332     -5.83161    0.09862
  0   333     -5.82049    0.09256

  1   330     -5.92916    0.30183
  1   331     -5.88558    0.25681
  1   332     -5.86372    0.23280
  1   333     -5.85089    0.21856



Forces in eV/Ang:
  0 O    -0.00000    0.00571    1.71801
  1 Mn    0.00000   -0.04431   -2.39542
  2 Mn   -0.00000    0.00221    2.76658
  3 O    -0.92204   -0.00220   -1.01473
  4 O     0.92204   -0.00220   -1.01473
  5 O     0.00000   -0.02470    0.28223
  6 O     0.00000   -0.03666   -0.69829
  7 Mn   -0.00000    0.13628    0.13074
  8 Mn   -0.00000    0.09060   -0.58335
  9 O     0.04261   -0.06998   -0.03742
 10 O    -0.04261   -0.06998   -0.03742
 11 O    -0.00000    0.22567    0.27133
 12 O    -0.00000    0.07520    0.18796
 13 Mn    0.00000   -0.17131   -0.01398
 14 Mn   -0.00000    0.05545   -0.01110
 15 O    -0.03453   -0.01499    0.05807
 16 O     0.03453   -0.01499    0.05807
 17 O     0.00000   -0.04174   -0.17790
 18 O    -0.00000    0.08910    0.10274
 19 Mn    0.00000   -0.02990    0.00841
 20 Mn   -0.00000    0.10692   -0.08166
 21 O    -0.06850    0.08257    0.05351
 22 O     0.06850    0.08257    0.05351
 23 O     0.00000   -0.12716    0.00573
 24 O     0.00000   -0.01166    1.68599
 25 Mn   -0.00000    0.02415   -2.51709
 26 Mn    0.00000   -0.00050    2.76897
 27 O    -0.92015   -0.00048   -1.01830
 28 O     0.92015   -0.00048   -1.01830
 29 O    -0.00000    0.02143    0.45123
 30 O    -0.00000    0.04577   -0.69100
 31 Mn    0.00000   -0.00465    0.17186
 32 Mn    0.00000   -0.08712   -0.23413
 33 O     0.07766    0.03383   -0.08548
 34 O    -0.07766    0.03383   -0.08548
 35 O     0.00000   -0.23729    0.23521
 36 O     0.00000   -0.11528   -0.08740
 37 Mn    0.00000   -0.07579    0.07410
 38 Mn    0.00000   -0.00127   -0.01278
 39 O    -0.00009    0.01547   -0.03812
 40 O     0.00009    0.01547   -0.03812
 41 O     0.00000   -0.08481   -0.12707
 42 O     0.00000   -0.00457   -0.00437
 43 Mn    0.00000   -0.20199   -0.34715
 44 Mn    0.00000   -0.16479   -2.97393
 45 O    -0.17327    0.26633    0.86918
 46 O     0.17327    0.26633    0.86918
 47 O     0.00000   -0.06973    0.26534
 48 O    -0.00000    0.00249    1.65275
 49 Mn   -0.00000    0.01148   -2.42526
 50 Mn    0.00000   -0.00080    2.73218
 51 O    -0.91652    0.00236   -1.01454
 52 O     0.91652    0.00236   -1.01454
 53 O    -0.00000    0.00829    0.41146
 54 O     0.00000   -0.00566   -0.61191
 55 Mn    0.00000   -0.14001    0.18727
 56 Mn   -0.00000    0.05207    0.07066
 57 O     0.02040    0.04579    0.01286
 58 O    -0.02040    0.04579    0.01286
 59 O    -0.00000    0.03309    0.18716
 60 O     0.00000   -0.03366   -0.10489
 61 Mn   -0.00000    0.28650    0.50071
 62 Mn    0.00000   -0.13614   -0.02726
 63 O    -0.02409    0.00900   -0.07158
 64 O     0.02409    0.00900   -0.07158
 65 O    -0.00000    0.03540   -0.03544
 66 O     0.00000   -0.07953    0.06947
 67 Mn   -0.00000    0.28050   -0.40799
 68 Mn    0.00000   -0.07536    0.12467
 69 O    -0.24676   -0.20607    0.91308
 70 O     0.24676   -0.20607    0.91308
 71 O    -0.00000    0.09013    0.14430
 72 N    -0.00000    0.37565   -0.01729
 73 N     0.00000   -4.39533   -0.18711
 74 O    -0.00000    4.05153    0.31950

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   O                
                N                
          OMn   N  Mn            
            O  O Mn  O           
        OMn   O    O             
          O                      
       Mn   OnO MnO    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    1.470541   23.411070    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.187432   24.608536    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.504603   24.829019    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:41:39  -1.62   +inf  -578.933952    37     1      
iter:   2  21:44:25  +0.71  -1.60  -1371.840654    37     1      
iter:   3  21:47:11  -0.88  -0.82  -757.404946    37     1      
iter:   4  21:49:57  -1.01  -1.11  -586.073729    35     1      
iter:   5  21:52:42  -0.30  -1.69  -570.560537    39     1      
iter:   6  21:55:27  -0.17  -1.76  -573.481471    3      1      
iter:   7  21:58:10  -0.44  -1.70  -571.859219    35     1      
iter:   8  22:00:53  -1.46  -1.70  -580.658361    3      1      
iter:   9  22:03:38  -0.90  -1.62  -565.141695    37     1      
iter:  10  22:06:24  -0.99  -2.07  -565.159891    4      1      
iter:  11  22:09:09  -1.06  -2.17  -565.295473    4      1      
iter:  12  22:11:52  -1.54  -2.11  -564.896100    4      1      
iter:  13  22:14:36  -1.56  -2.28  -564.637669    3      1      
iter:  14  22:17:19  -2.02  -2.41  -565.363425    3      1      
iter:  15  22:20:03  -1.56  -2.14  -564.592886    2      1      
iter:  16  22:22:46  -2.05  -2.51  -564.463734    2      1      
iter:  17  22:25:30  -2.25  -2.64  -564.547355    3      1      
iter:  18  22:28:13  -2.11  -2.47  -564.882535    3      1      
iter:  19  22:30:57  -2.54  -2.31  -564.715177    4      1      
iter:  20  22:33:41  -2.40  -2.39  -564.751018    3      1      
iter:  21  22:36:25  -2.53  -2.37  -564.615366    3      1      
iter:  22  22:39:10  -2.85  -2.53  -564.474076    3      1      
iter:  23  22:41:54  -2.97  -2.57  -564.404097    3      1      
iter:  24  22:44:39  -3.16  -2.76  -564.421976    3      1      
iter:  25  22:47:24  -3.13  -2.74  -564.383989    3      1      
iter:  26  22:50:09  -2.71  -2.77  -565.545914    3      1      
iter:  27  22:52:55  -3.11  -2.15  -564.612094    3      1      
iter:  28  22:55:38  -3.43  -2.43  -564.418918    2      1      
iter:  29  22:58:23  -3.51  -2.74  -564.430247    3      1      
iter:  30  23:01:10  -3.53  -2.67  -564.467729    3      1      
iter:  31  23:03:55  -3.79  -2.58  -564.447606    3      1      
iter:  32  23:06:40  -3.70  -2.65  -564.418647    3      1      
iter:  33  23:09:24  -2.58  -2.79  -567.999495    3      1      
iter:  34  23:12:10  -3.01  -1.91  -564.357335    3      1      
iter:  35  23:14:54  -3.44  -2.98  -564.434031    3      1      
iter:  36  23:17:38  -3.79  -2.63  -564.351233    3      1      
iter:  37  23:20:21  -3.96  -3.10  -564.359619    2      1      
iter:  38  23:23:06  -4.17  -2.93  -564.362085    3      1      
iter:  39  23:25:51  -3.79  -2.97  -564.464503    3      1      
iter:  40  23:28:36  -3.91  -2.62  -564.375301    3      1      
iter:  41  23:31:22  -4.28  -2.83  -564.342990    2      1      
iter:  42  23:34:08  -4.56  -3.12  -564.345876    2      1      
iter:  43  23:36:53  -4.45  -3.06  -564.349130    3      1      
iter:  44  23:39:38  -4.67  -3.18  -564.345903    3      1      
iter:  45  23:42:23  -4.77  -3.10  -564.344612    2      1      
iter:  46  23:45:10  -3.77  -3.13  -564.765550    3      1      
iter:  47  23:47:55  -3.89  -2.35  -564.336594    3      1      
iter:  48  23:50:40  -4.48  -3.20  -564.335994    3      1      
iter:  49  23:53:24  -4.76  -3.36  -564.336013    2      1      
iter:  50  23:56:07  -5.13  -3.25  -564.332004    2      1      
iter:  51  23:58:51  -5.50  -3.59  -564.332600    2      1      
iter:  52  00:01:36  -4.75  -3.50  -564.375845    3      1      
iter:  53  00:04:22  -4.58  -2.81  -564.342852    3      1      
iter:  54  00:07:07  -5.19  -3.18  -564.331971    3      1      
iter:  55  00:09:51  -5.28  -3.53  -564.334076    2      1      
iter:  56  00:12:35  -5.38  -3.53  -564.335907    2      1      
iter:  57  00:15:18  -5.96  -3.28  -564.332408    2      1      
iter:  58  00:18:02  -5.58  -3.44  -564.334643    2      1      
iter:  59  00:20:46  -4.64  -3.44  -564.363368    3      1      
iter:  60  00:23:31  -4.69  -2.88  -564.332673    3      1      
iter:  61  00:26:15  -5.34  -3.50  -564.331576    2      1      
iter:  62  00:28:58  -5.05  -3.51  -564.338729    2      1      
iter:  63  00:31:41  -5.23  -3.24  -564.331920    2      1      
iter:  64  00:34:26  -5.50  -3.70  -564.333117    2      1      
iter:  65  00:37:09  -5.31  -3.40  -564.331656    2      1      
iter:  66  00:39:52  -5.38  -3.34  -564.331542    3      1      
iter:  67  00:42:34  -6.01  -3.70  -564.331471    2      1      
iter:  68  00:45:18  -6.09  -3.69  -564.331085    2      1      
iter:  69  00:48:03  -5.77  -3.97  -564.329633    2      1      
iter:  70  00:50:46  -5.96  -3.82  -564.330254    2      1      
iter:  71  00:53:29  -6.25  -4.05  -564.329718    2      1      
iter:  72  00:56:12  -6.28  -3.88  -564.329924    2      1      
iter:  73  00:58:56  -6.10  -4.02  -564.330145    2      1      
iter:  74  01:01:37  -5.95  -3.72  -564.332070    2      1      
iter:  75  01:04:10  -6.34  -3.70  -564.329879    2      1      
iter:  76  01:06:41  -7.14  -4.43  -564.329989    2      1      
iter:  77  01:09:13  -7.48  -4.36  -564.329973    2      1      

Converged after 77 iterations.

Dipole moment: (-45.156520, -29.381303, 0.137120) |e|*Ang

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

Kinetic:       +347.037975
Potential:     -468.644307
External:        +0.000000
XC:            -469.445496
Entropy (-ST):   -3.048788
Local:          +28.246249
--------------------------
Free energy:   -565.854367
Extrapolated:  -564.329973

Fermi level: -5.89188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.92120    0.12729
  0   331     -5.89427    0.11244
  0   332     -5.86960    0.09878
  0   333     -5.85816    0.09255

  1   330     -5.96706    0.30203
  1   331     -5.92340    0.25696
  1   332     -5.90107    0.23242
  1   333     -5.88857    0.21855



Forces in eV/Ang:
  0 O    -0.00000    0.00531    1.71494
  1 Mn    0.00000   -0.04465   -2.39777
  2 Mn   -0.00000    0.00212    2.77016
  3 O    -0.92190   -0.00228   -1.01581
  4 O     0.92190   -0.00228   -1.01581
  5 O     0.00000   -0.02482    0.28463
  6 O     0.00000   -0.03669   -0.69702
  7 Mn   -0.00000    0.13622    0.13253
  8 Mn   -0.00000    0.09047   -0.58331
  9 O     0.04422   -0.06990   -0.03700
 10 O    -0.04422   -0.06990   -0.03700
 11 O    -0.00000    0.22546    0.27319
 12 O    -0.00000    0.07474    0.18940
 13 Mn    0.00000   -0.17249   -0.01444
 14 Mn   -0.00000    0.05450   -0.01241
 15 O    -0.03431   -0.01583    0.05792
 16 O     0.03431   -0.01583    0.05792
 17 O     0.00000   -0.04023   -0.17974
 18 O    -0.00000    0.08742    0.09986
 19 Mn    0.00000   -0.03355    0.00395
 20 Mn   -0.00000    0.10360   -0.08947
 21 O    -0.06816    0.08378    0.05566
 22 O     0.06816    0.08378    0.05566
 23 O     0.00000   -0.12802    0.00844
 24 O     0.00000   -0.01133    1.68286
 25 Mn   -0.00000    0.02414   -2.51858
 26 Mn    0.00000   -0.00034    2.77253
 27 O    -0.92011   -0.00046   -1.01932
 28 O     0.92011   -0.00046   -1.01932
 29 O    -0.00000    0.02152    0.45360
 30 O    -0.00000    0.04581   -0.68980
 31 Mn    0.00000   -0.00478    0.17367
 32 Mn    0.00000   -0.08698   -0.23406
 33 O     0.07926    0.03378   -0.08479
 34 O    -0.07926    0.03378   -0.08479
 35 O     0.00000   -0.23708    0.23680
 36 O     0.00000   -0.11567   -0.08646
 37 Mn    0.00000   -0.07729    0.07283
 38 Mn    0.00000   -0.00014   -0.01328
 39 O     0.00084    0.01537   -0.03834
 40 O    -0.00084    0.01537   -0.03834
 41 O     0.00000   -0.08711   -0.14056
 42 O     0.00000   -0.00450   -0.00829
 43 Mn    0.00000   -0.19389   -0.34641
 44 Mn    0.00000   -0.15781   -2.97880
 45 O    -0.17593    0.25809    0.87742
 46 O     0.17593    0.25809    0.87742
 47 O     0.00000   -0.07069    0.25695
 48 O    -0.00000    0.00252    1.64931
 49 Mn   -0.00000    0.01180   -2.42752
 50 Mn    0.00000   -0.00085    2.73597
 51 O    -0.91643    0.00240   -1.01565
 52 O     0.91643    0.00240   -1.01565
 53 O    -0.00000    0.00828    0.41368
 54 O     0.00000   -0.00570   -0.61081
 55 Mn    0.00000   -0.13981    0.18893
 56 Mn   -0.00000    0.05211    0.07037
 57 O     0.02191    0.04581    0.01350
 58 O    -0.02191    0.04581    0.01350
 59 O    -0.00000    0.03318    0.18909
 60 O     0.00000   -0.03341   -0.10319
 61 Mn   -0.00000    0.28797    0.49926
 62 Mn    0.00000   -0.13593   -0.02779
 63 O    -0.02423    0.01031   -0.07143
 64 O     0.02423    0.01031   -0.07143
 65 O    -0.00000    0.03625   -0.03639
 66 O     0.00000   -0.07948    0.06746
 67 Mn   -0.00000    0.27556   -0.40325
 68 Mn    0.00000   -0.07857    0.12789
 69 O    -0.24877   -0.20170    0.91390
 70 O     0.24877   -0.20170    0.91390
 71 O    -0.00000    0.09184    0.14756
 72 N    -0.00000    0.22113    1.20499
 73 N     0.00000   -1.77386   -0.80606
 74 O    -0.00000    1.48393   -0.22259

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   O                
                N                
          OMn   N  Mn            
            O  O Mn  O           
        OMn   O    O             
          O                      
       Mn   OnO MnO    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    1.472309   23.430364    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.157810   24.594288    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.523301   24.837874    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:15:26  -1.82   +inf  -566.250365    4      1      
iter:   2  01:18:14  -0.82  -2.00  -751.350565    4      1      
iter:   3  01:21:00  -1.80  -1.11  -594.088194    3      1      
iter:   4  01:23:46  -1.84  -1.52  -566.430464    4      1      
iter:   5  01:26:30  -2.13  -2.13  -565.214827    3      1      
iter:   6  01:29:13  -2.49  -2.24  -564.862773    4      1      
iter:   7  01:31:57  -2.36  -2.33  -565.956273    4      1      
iter:   8  01:34:42  -2.99  -2.04  -564.465595    3      1      
iter:   9  01:37:28  -2.97  -2.94  -565.162586    3      1      
iter:  10  01:40:13  -2.99  -2.23  -564.724529    3      1      
iter:  11  01:42:56  -3.12  -2.44  -564.774581    3      1      
iter:  12  01:45:40  -3.23  -2.40  -564.644678    3      1      
iter:  13  01:48:24  -3.29  -2.45  -564.442624    3      1      
iter:  14  01:51:06  -3.49  -2.94  -564.451802    2      1      
iter:  15  01:53:49  -3.78  -2.90  -564.445349    3      1      
iter:  16  01:56:32  -3.82  -2.87  -564.458706    3      1      
iter:  17  01:59:15  -3.89  -2.89  -564.488396    3      1      
iter:  18  02:01:59  -3.73  -2.70  -564.534104    3      1      
iter:  19  02:04:42  -3.83  -2.64  -564.428007    3      1      
iter:  20  02:07:26  -4.01  -3.01  -564.428378    2      1      
iter:  21  02:10:11  -4.33  -3.00  -564.444316    3      1      
iter:  22  02:12:54  -4.48  -2.93  -564.418248    2      1      
iter:  23  02:15:39  -4.37  -3.23  -564.437881    2      1      
iter:  24  02:18:24  -4.41  -2.90  -564.431562    2      1      
iter:  25  02:21:08  -4.19  -2.91  -564.441650    3      1      
iter:  26  02:23:53  -4.40  -2.99  -564.429504    3      1      
iter:  27  02:26:38  -4.35  -3.12  -564.443823    2      1      
iter:  28  02:29:23  -4.51  -2.89  -564.418561    2      1      
iter:  29  02:32:08  -4.56  -3.31  -564.438172    2      1      
iter:  30  02:34:53  -4.75  -2.89  -564.420864    3      1      
iter:  31  02:37:38  -4.48  -3.19  -564.423624    3      1      
iter:  32  02:40:22  -4.80  -3.04  -564.409435    3      1      
iter:  33  02:43:08  -4.72  -3.41  -564.431980    3      1      
iter:  34  02:45:53  -4.76  -3.03  -564.415549    2      1      
iter:  35  02:48:38  -4.80  -3.29  -564.427532    2      1      
iter:  36  02:51:23  -5.02  -3.00  -564.409576    2      1      
iter:  37  02:54:08  -4.82  -3.42  -564.421904    3      1      
iter:  38  02:56:52  -5.15  -3.21  -564.411951    3      1      
iter:  39  02:59:36  -5.33  -3.54  -564.410417    2      1      
iter:  40  03:02:20  -5.38  -3.53  -564.410586    2      1      
iter:  41  03:05:03  -5.25  -3.53  -564.418443    2      1      
iter:  42  03:07:48  -5.48  -3.14  -564.411426    2      1      
iter:  43  03:10:33  -5.14  -3.61  -564.412066    2      1      
iter:  44  03:13:18  -5.35  -3.30  -564.408851    3      1      
iter:  45  03:16:03  -5.58  -3.69  -564.410114    2      1      
iter:  46  03:18:48  -5.71  -3.67  -564.410878    2      1      
iter:  47  03:21:33  -5.50  -3.48  -564.414002    2      1      
iter:  48  03:24:19  -5.70  -3.32  -564.408296    2      1      
iter:  49  03:27:03  -5.49  -3.79  -564.413538    3      1      
iter:  50  03:29:47  -5.55  -3.43  -564.409929    2      1      
iter:  51  03:32:32  -5.70  -3.66  -564.408722    2      1      
iter:  52  03:35:16  -5.79  -3.79  -564.409511    2      1      
iter:  53  03:38:01  -5.68  -3.49  -564.409969    2      1      
iter:  54  03:40:45  -5.71  -3.45  -564.410012    2      1      
iter:  55  03:43:30  -5.74  -3.80  -564.409073    2      1      
iter:  56  03:46:15  -5.64  -3.58  -564.409693    2      1      
iter:  57  03:49:00  -5.71  -3.67  -564.409879    2      1      
iter:  58  03:51:42  -5.79  -3.80  -564.412103    2      1      
iter:  59  03:54:26  -5.85  -3.41  -564.411028    2      1      
iter:  60  03:57:10  -5.70  -3.67  -564.408054    2      1      
iter:  61  03:59:55  -5.93  -3.81  -564.409852    2      1      
iter:  62  04:02:40  -5.71  -3.74  -564.409780    2      1      
iter:  63  04:05:24  -5.72  -3.56  -564.408845    2      1      
iter:  64  04:08:09  -5.77  -3.72  -564.409937    2      1      
iter:  65  04:10:53  -6.05  -3.42  -564.408081    2      1      
iter:  66  04:13:38  -5.78  -3.84  -564.410451    2      1      
iter:  67  04:16:20  -6.10  -3.75  -564.408448    2      1      
iter:  68  04:19:04  -5.82  -3.87  -564.410269    2      1      
iter:  69  04:21:48  -5.95  -3.61  -564.409312    2      1      
iter:  70  04:24:32  -5.93  -3.89  -564.410980    2      1      
iter:  71  04:27:16  -6.41  -3.51  -564.409449    2      1      
iter:  72  04:30:00  -6.10  -3.94  -564.407989    2      1      
iter:  73  04:32:44  -6.40  -3.85  -564.408641    2      1      
iter:  74  04:35:27  -6.24  -4.12  -564.408909    2      1      
iter:  75  04:38:09  -6.38  -3.77  -564.408699    2      1      
iter:  76  04:40:42  -6.23  -4.02  -564.409030    2      1      
iter:  77  04:43:14  -6.68  -3.76  -564.408329    2      1      
iter:  78  04:45:46  -6.57  -4.17  -564.409297    2      1      
iter:  79  04:48:18  -6.89  -3.98  -564.408493    2      1      
iter:  80  04:50:51  -6.72  -4.14  -564.408949    2      1      
iter:  81  04:53:23  -6.72  -4.04  -564.408527    2      1      
iter:  82  04:55:56  -6.51  -4.24  -564.408772    2      1      
iter:  83  04:58:29  -6.68  -3.99  -564.408781    2      1      
iter:  84  05:01:02  -6.66  -4.17  -564.408178    2      1      
iter:  85  05:03:34  -6.88  -4.03  -564.408740    2      1      
iter:  86  05:06:07  -6.91  -4.24  -564.408423    2      1      
iter:  87  05:08:39  -6.87  -4.14  -564.408704    2      1      
iter:  88  05:11:12  -6.92  -4.23  -564.408774    2      1      
iter:  89  05:13:45  -6.70  -4.23  -564.408411    2      1      
iter:  90  05:16:18  -6.53  -4.18  -564.409504    2      1      
iter:  91  05:18:51  -6.57  -3.91  -564.408336    2      1      
iter:  92  05:21:24  -6.72  -4.08  -564.408849    2      1      
iter:  93  05:23:57  -6.69  -4.13  -564.408363    2      1      
iter:  94  05:26:29  -7.34  -4.19  -564.408356    2      1      
iter:  95  05:29:02  -6.78  -4.34  -564.408804    2      1      
iter:  96  05:31:34  -6.80  -4.11  -564.408262    2      1      
iter:  97  05:34:07  -6.72  -4.19  -564.408928    2      1      
iter:  98  05:36:39  -6.92  -4.23  -564.408380    2      1      
iter:  99  05:39:11  -6.71  -4.26  -564.408942    2      1      
iter: 100  05:41:44  -7.30  -4.03  -564.408685    2      1      
iter: 101  05:44:17  -7.12  -4.34  -564.408466    2      1      
iter: 102  05:46:50  -7.51  -4.35  -564.408586    2      1      

Converged after 102 iterations.

Dipole moment: (-45.156054, -29.459211, 0.133651) |e|*Ang

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

Kinetic:       +346.977928
Potential:     -468.797501
External:        +0.000000
XC:            -469.320004
Entropy (-ST):   -3.046025
Local:          +28.254004
--------------------------
Free energy:   -565.931598
Extrapolated:  -564.408586

Fermi level: -5.89525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.92496    0.12749
  0   331     -5.89785    0.11255
  0   332     -5.87388    0.09928
  0   333     -5.86183    0.09271

  1   330     -5.97086    0.30245
  1   331     -5.92641    0.25656
  1   332     -5.90420    0.23216
  1   333     -5.89210    0.21872



Forces in eV/Ang:
  0 O    -0.00000    0.00577    1.71683
  1 Mn    0.00000   -0.04448   -2.39974
  2 Mn   -0.00000    0.00264    2.77152
  3 O    -0.92199   -0.00204   -1.01497
  4 O     0.92199   -0.00204   -1.01497
  5 O     0.00000   -0.02457    0.28323
  6 O     0.00000   -0.03660   -0.69634
  7 Mn   -0.00000    0.13636    0.13238
  8 Mn   -0.00000    0.09010   -0.58334
  9 O     0.04283   -0.07010   -0.03761
 10 O    -0.04283   -0.07010   -0.03761
 11 O    -0.00000    0.22562    0.27184
 12 O    -0.00000    0.07489    0.18785
 13 Mn    0.00000   -0.17509   -0.01465
 14 Mn   -0.00000    0.05442   -0.01433
 15 O    -0.03465   -0.01420    0.05806
 16 O     0.03465   -0.01420    0.05806
 17 O     0.00000   -0.03799   -0.17838
 18 O    -0.00000    0.08851    0.10346
 19 Mn    0.00000   -0.04325   -0.02175
 20 Mn   -0.00000    0.10380   -0.12793
 21 O    -0.06880    0.08835    0.06184
 22 O     0.06880    0.08835    0.06184
 23 O     0.00000   -0.12565    0.03096
 24 O     0.00000   -0.01149    1.68460
 25 Mn   -0.00000    0.02450   -2.52130
 26 Mn    0.00000   -0.00061    2.77405
 27 O    -0.92019   -0.00024   -1.01851
 28 O     0.92019   -0.00024   -1.01851
 29 O    -0.00000    0.02146    0.45236
 30 O    -0.00000    0.04582   -0.68944
 31 Mn    0.00000   -0.00480    0.17334
 32 Mn    0.00000   -0.08642   -0.23452
 33 O     0.07793    0.03392   -0.08550
 34 O    -0.07793    0.03392   -0.08550
 35 O     0.00000   -0.23722    0.23540
 36 O     0.00000   -0.11712   -0.08598
 37 Mn    0.00000   -0.08110    0.07334
 38 Mn    0.00000    0.00096   -0.01440
 39 O     0.00055    0.01558   -0.03783
 40 O    -0.00055    0.01558   -0.03783
 41 O     0.00000   -0.08965   -0.13803
 42 O     0.00000   -0.00642   -0.00476
 43 Mn    0.00000   -0.18165   -0.35956
 44 Mn    0.00000   -0.14266   -2.97986
 45 O    -0.17585    0.25323    0.88681
 46 O     0.17585    0.25323    0.88681
 47 O     0.00000   -0.07135    0.26094
 48 O    -0.00000    0.00218    1.65136
 49 Mn   -0.00000    0.01126   -2.43012
 50 Mn    0.00000   -0.00109    2.73737
 51 O    -0.91648    0.00196   -1.01477
 52 O     0.91648    0.00196   -1.01477
 53 O    -0.00000    0.00810    0.41225
 54 O     0.00000   -0.00575   -0.60994
 55 Mn    0.00000   -0.14001    0.18866
 56 Mn   -0.00000    0.05216    0.07045
 57 O     0.02061    0.04585    0.01276
 58 O    -0.02061    0.04585    0.01276
 59 O    -0.00000    0.03317    0.18834
 60 O     0.00000   -0.03355   -0.10559
 61 Mn   -0.00000    0.29526    0.49944
 62 Mn    0.00000   -0.13743   -0.02811
 63 O    -0.02380    0.00851   -0.07116
 64 O     0.02380    0.00851   -0.07116
 65 O    -0.00000    0.03649   -0.03627
 66 O     0.00000   -0.08029    0.06760
 67 Mn   -0.00000    0.27333   -0.40928
 68 Mn    0.00000   -0.08846    0.12171
 69 O    -0.24780   -0.20396    0.91130
 70 O     0.24780   -0.20396    0.91130
 71 O    -0.00000    0.09078    0.15527
 72 N    -0.00000    0.44644    0.55876
 73 N     0.00000   -0.92256    0.08045
 74 O    -0.00000    0.48009   -0.46419

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   O                
               N                 
          OMn   N  Mn            
            O  O Mn  O           
        OMn   O    O             
          O                      
       Mn   OnO MnO    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    1.478389   23.443114    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.133011   24.591716    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.532794   24.843561    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:53:03  -2.23   +inf  -565.442960    4      1      
iter:   2  05:55:50  -1.39  -2.15  -671.741525    34     1      
iter:   3  05:58:36  -1.91  -1.25  -573.052399    4      1      
iter:   4  06:01:24  -1.93  -1.83  -565.911972    38     1      
iter:   5  06:04:11  -2.49  -2.10  -564.877331    3      1      
iter:   6  06:06:58  -2.73  -2.36  -565.233190    3      1      
iter:   7  06:09:45  -2.96  -2.23  -564.516637    3      1      
iter:   8  06:12:32  -3.32  -2.73  -564.567356    3      1      
iter:   9  06:15:18  -3.22  -2.60  -564.571229    3      1      
iter:  10  06:18:06  -3.57  -2.65  -564.569695    3      1      
iter:  11  06:20:53  -3.21  -2.66  -564.673781    3      1      
iter:  12  06:23:39  -3.54  -2.51  -564.631335    3      1      
iter:  13  06:26:25  -3.86  -2.52  -564.474801    3      1      
iter:  14  06:29:10  -4.19  -2.93  -564.443802    3      1      
iter:  15  06:31:55  -4.56  -3.27  -564.458479    2      1      
iter:  16  06:34:39  -4.65  -3.00  -564.443223    2      1      
iter:  17  06:37:23  -4.27  -3.26  -564.456739    3      1      
iter:  18  06:40:07  -3.91  -3.04  -564.649561    2      1      
iter:  19  06:42:51  -3.97  -2.51  -564.470510    3      1      
iter:  20  06:45:36  -4.24  -2.86  -564.469551    3      1      
iter:  21  06:48:21  -4.48  -2.89  -564.440031    2      1      
iter:  22  06:51:05  -4.96  -3.33  -564.438658    2      1      
iter:  23  06:53:48  -5.19  -3.51  -564.438435    2      1      
iter:  24  06:56:32  -4.80  -3.43  -564.449770    2      1      
iter:  25  06:59:16  -4.50  -3.09  -564.476035    3      1      
iter:  26  07:01:59  -4.32  -2.88  -564.486183    3      1      
iter:  27  07:04:42  -4.46  -2.75  -564.444777    3      1      
iter:  28  07:07:27  -4.64  -3.29  -564.439171    2      1      
iter:  29  07:10:10  -5.31  -3.32  -564.435763    2      1      
iter:  30  07:12:54  -5.67  -3.72  -564.436284    1      1      
iter:  31  07:15:37  -5.26  -3.68  -564.437346    2      1      
iter:  32  07:18:22  -4.98  -3.28  -564.453395    3      1      
iter:  33  07:21:06  -5.06  -3.03  -564.437041    2      1      
iter:  34  07:23:50  -4.76  -3.51  -564.445434    2      1      
iter:  35  07:26:34  -4.98  -3.15  -564.438185    2      1      
iter:  36  07:29:19  -5.76  -3.45  -564.435213    2      1      
iter:  37  07:32:03  -5.78  -3.66  -564.437216    2      1      
iter:  38  07:34:46  -5.72  -3.63  -564.435154    2      1      
iter:  39  07:37:31  -5.82  -3.60  -564.436263    2      1      
iter:  40  07:40:15  -5.34  -3.60  -564.439942    2      1      
iter:  41  07:43:00  -5.15  -3.26  -564.439204    2      1      
iter:  42  07:45:44  -5.45  -3.33  -564.436698    2      1      
iter:  43  07:48:30  -5.68  -3.73  -564.434561    2      1      
iter:  44  07:51:15  -5.83  -3.66  -564.436202    2      1      
iter:  45  07:53:59  -6.13  -3.70  -564.434946    2      1      
iter:  46  07:56:42  -6.10  -3.96  -564.435838    2      1      
iter:  47  07:59:28  -5.64  -3.67  -564.439343    2      1      
iter:  48  08:02:13  -5.60  -3.33  -564.434053    2      1      
iter:  49  08:04:58  -5.64  -3.79  -564.437998    3      1      
iter:  50  08:07:43  -5.70  -3.57  -564.435105    2      1      
iter:  51  08:10:29  -5.87  -3.80  -564.434944    2      1      
iter:  52  08:13:13  -6.42  -3.93  -564.435095    2      1      
iter:  53  08:15:58  -6.00  -3.73  -564.436277    2      1      
iter:  54  08:18:43  -5.97  -3.54  -564.435818    2      1      
iter:  55  08:21:28  -5.91  -3.88  -564.434326    2      1      
iter:  56  08:24:12  -5.95  -3.70  -564.435073    2      1      
iter:  57  08:26:58  -5.81  -3.92  -564.435266    2      1      
iter:  58  08:29:43  -6.17  -3.81  -564.435132    2      1      
iter:  59  08:32:27  -6.17  -3.93  -564.435868    2      1      
iter:  60  08:35:11  -6.26  -3.58  -564.434244    2      1      
iter:  61  08:37:55  -6.35  -4.11  -564.435632    2      1      
iter:  62  08:40:39  -6.58  -3.83  -564.434805    2      1      
iter:  63  08:43:23  -6.02  -3.98  -564.434859    2      1      
iter:  64  08:46:10  -6.17  -3.77  -564.434597    2      1      
iter:  65  08:48:55  -6.17  -3.94  -564.435899    2      1      
iter:  66  08:51:40  -6.25  -3.65  -564.435289    2      1      
iter:  67  08:54:25  -6.50  -4.00  -564.434279    2      1      
iter:  68  08:57:09  -7.04  -4.11  -564.434556    2      1      
iter:  69  08:59:54  -6.60  -4.38  -564.435076    2      1      
iter:  70  09:02:36  -6.66  -3.84  -564.434773    2      1      
iter:  71  09:05:19  -6.43  -4.27  -564.434505    2      1      
iter:  72  09:08:04  -6.36  -3.85  -564.434378    2      1      
iter:  73  09:10:48  -6.39  -4.05  -564.435553    2      1      
iter:  74  09:13:32  -6.67  -3.93  -564.434748    2      1      
iter:  75  09:16:11  -6.92  -4.16  -564.434617    2      1      
iter:  76  09:18:46  -7.20  -4.13  -564.434547    2      1      
iter:  77  09:21:30  -6.99  -4.39  -564.434938    2      1      
iter:  78  09:24:14  -6.70  -4.20  -564.434813    2      1      
iter:  79  09:26:57  -6.38  -4.07  -564.434087    2      1      
iter:  80  09:29:40  -6.46  -3.90  -564.434519    2      1      
iter:  81  09:32:24  -6.64  -4.12  -564.434814    2      1      
iter:  82  09:35:08  -6.99  -3.93  -564.434661    2      1      
iter:  83  09:37:47  -7.33  -4.53  -564.434463    2      1      
iter:  84  09:40:20  -7.14  -4.51  -564.434689    2      1      
iter:  85  09:42:52  -6.93  -4.29  -564.435081    2      1      
iter:  86  09:45:24  -6.69  -4.15  -564.434773    2      1      
iter:  87  09:47:56  -6.60  -4.01  -564.434726    2      1      
iter:  88  09:50:28  -6.75  -3.95  -564.434263    2      1      
iter:  89  09:52:59  -7.12  -4.39  -564.434650    2      1      
iter:  90  09:55:31  -7.37  -4.28  -564.434449    2      1      
iter:  91  09:58:03  -7.64  -4.47  -564.434391    2      1      

Converged after 91 iterations.

Dipole moment: (-45.155445, -29.521489, 0.147394) |e|*Ang

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

Kinetic:       +346.248654
Potential:     -468.343898
External:        +0.000000
XC:            -469.068863
Entropy (-ST):   -3.043597
Local:          +28.251515
--------------------------
Free energy:   -565.956190
Extrapolated:  -564.434391

Fermi level: -5.88083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.91069    0.12758
  0   331     -5.88372    0.11272
  0   332     -5.85938    0.09924
  0   333     -5.84753    0.09278

  1   330     -5.95655    0.30256
  1   331     -5.91204    0.25662
  1   332     -5.88988    0.23228
  1   333     -5.87748    0.21851



Forces in eV/Ang:
  0 O    -0.00000    0.00544    1.71724
  1 Mn    0.00000   -0.04453   -2.39608
  2 Mn   -0.00000    0.00216    2.77161
  3 O    -0.92260   -0.00215   -1.01458
  4 O     0.92260   -0.00215   -1.01458
  5 O     0.00000   -0.02493    0.28364
  6 O     0.00000   -0.03656   -0.69616
  7 Mn   -0.00000    0.13650    0.13264
  8 Mn   -0.00000    0.09002   -0.58252
  9 O     0.04320   -0.07010   -0.03724
 10 O    -0.04320   -0.07010   -0.03724
 11 O    -0.00000    0.22526    0.27204
 12 O    -0.00000    0.07555    0.18931
 13 Mn    0.00000   -0.17359   -0.01653
 14 Mn   -0.00000    0.05366   -0.01389
 15 O    -0.03471   -0.01601    0.05767
 16 O     0.03471   -0.01601    0.05767
 17 O     0.00000   -0.03851   -0.17983
 18 O    -0.00000    0.08802    0.10346
 19 Mn    0.00000   -0.05066   -0.03505
 20 Mn   -0.00000    0.10139   -0.15732
 21 O    -0.06995    0.09187    0.06851
 22 O     0.06995    0.09187    0.06851
 23 O     0.00000   -0.12677    0.04481
 24 O     0.00000   -0.01158    1.68508
 25 Mn   -0.00000    0.02433   -2.51703
 26 Mn    0.00000   -0.00046    2.77402
 27 O    -0.92077   -0.00051   -1.01812
 28 O     0.92077   -0.00051   -1.01812
 29 O    -0.00000    0.02151    0.45282
 30 O    -0.00000    0.04569   -0.68898
 31 Mn    0.00000   -0.00494    0.17362
 32 Mn    0.00000   -0.08676   -0.23385
 33 O     0.07822    0.03384   -0.08507
 34 O    -0.07822    0.03384   -0.08507
 35 O     0.00000   -0.23688    0.23578
 36 O     0.00000   -0.11589   -0.08456
 37 Mn    0.00000   -0.08080    0.07377
 38 Mn    0.00000    0.00020   -0.01410
 39 O    -0.00028    0.01526   -0.03836
 40 O     0.00028    0.01526   -0.03836
 41 O     0.00000   -0.08665   -0.15061
 42 O     0.00000   -0.00671   -0.00465
 43 Mn    0.00000   -0.17735   -0.37300
 44 Mn    0.00000   -0.13125   -2.99914
 45 O    -0.17469    0.24388    0.89698
 46 O     0.17469    0.24388    0.89698
 47 O     0.00000   -0.07201    0.26377
 48 O    -0.00000    0.00263    1.65190
 49 Mn   -0.00000    0.01144   -2.42558
 50 Mn    0.00000   -0.00076    2.73739
 51 O    -0.91712    0.00232   -1.01439
 52 O     0.91712    0.00232   -1.01439
 53 O    -0.00000    0.00854    0.41282
 54 O     0.00000   -0.00568   -0.60982
 55 Mn    0.00000   -0.13998    0.18885
 56 Mn   -0.00000    0.05222    0.07142
 57 O     0.02102    0.04593    0.01323
 58 O    -0.02102    0.04593    0.01323
 59 O    -0.00000    0.03321    0.18835
 60 O     0.00000   -0.03333   -0.10490
 61 Mn   -0.00000    0.28984    0.50066
 62 Mn    0.00000   -0.13497   -0.02782
 63 O    -0.02397    0.01031   -0.07178
 64 O     0.02397    0.01031   -0.07178
 65 O    -0.00000    0.03642   -0.03691
 66 O     0.00000   -0.07879    0.06776
 67 Mn   -0.00000    0.27541   -0.41814
 68 Mn    0.00000   -0.09158    0.11464
 69 O    -0.24622   -0.19865    0.91360
 70 O     0.24622   -0.19865    0.91360
 71 O    -0.00000    0.09304    0.16290
 72 N    -0.00000    0.47963    0.58998
 73 N     0.00000   -0.43133    0.16873
 74 O     0.00000   -0.14155   -0.58038

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   O                
               N                 
          OMn   N  Mn            
            O  O Mn  O           
        OMn   O    O             
          O                      
       Mn   OnO MnO    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    1.486899   23.458369    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.108783   24.591256    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.536145   24.847644    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:04:12  -2.37   +inf  -565.574927    3      1      
iter:   2  10:07:00  -1.13  -2.16  -671.619096    4      1      
iter:   3  10:09:46  -1.90  -1.33  -571.192275    3      1      
iter:   4  10:12:32  -2.38  -1.83  -567.002550    34     1      
iter:   5  10:15:18  -2.59  -1.95  -564.658751    3      1      
iter:   6  10:18:04  -2.79  -2.58  -564.520156    3      1      
iter:   7  10:20:48  -3.19  -2.70  -564.503256    3      1      
iter:   8  10:23:32  -3.55  -2.81  -564.484928    3      1      
iter:   9  10:26:15  -3.61  -2.98  -564.490653    2      1      
iter:  10  10:28:59  -3.73  -2.88  -564.513756    2      1      
iter:  11  10:31:44  -3.73  -2.75  -564.534520    3      1      
iter:  12  10:34:28  -3.80  -2.79  -564.642443    3      1      
iter:  13  10:37:13  -3.97  -2.50  -564.468752    3      1      
iter:  14  10:39:56  -4.46  -3.03  -564.457515    3      1      
iter:  15  10:42:40  -4.64  -3.36  -564.459097    2      1      
iter:  16  10:45:24  -4.78  -3.35  -564.460717    2      1      
iter:  17  10:48:08  -4.61  -3.22  -564.463749    3      1      
iter:  18  10:50:52  -4.17  -3.10  -564.554023    2      1      
iter:  19  10:53:37  -4.32  -2.62  -564.464661    3      1      
iter:  20  10:56:21  -4.81  -3.20  -564.457847    3      1      
iter:  21  10:59:04  -5.06  -3.29  -564.453883    2      1      
iter:  22  11:01:48  -5.24  -3.53  -564.454108    2      1      
iter:  23  11:04:32  -5.14  -3.61  -564.457371    2      1      
iter:  24  11:07:15  -4.77  -3.43  -564.490864    2      1      
iter:  25  11:09:58  -4.73  -2.84  -564.456559    2      1      
iter:  26  11:12:42  -4.85  -3.25  -564.457357    3      1      
iter:  27  11:15:25  -5.13  -3.36  -564.454622    2      1      
iter:  28  11:18:07  -5.35  -3.59  -564.452360    2      1      
iter:  29  11:20:52  -5.57  -3.66  -564.452357    2      1      
iter:  30  11:23:35  -5.31  -3.53  -564.460962    2      1      
iter:  31  11:26:20  -5.21  -3.13  -564.457789    3      1      
iter:  32  11:29:03  -5.17  -3.35  -564.453131    2      1      
iter:  33  11:31:47  -5.37  -3.46  -564.452099    2      1      
iter:  34  11:34:31  -5.36  -3.69  -564.454520    2      1      
iter:  35  11:37:15  -5.60  -3.52  -564.453848    2      1      
iter:  36  11:39:59  -5.55  -3.60  -564.455991    2      1      
iter:  37  11:42:44  -5.61  -3.34  -564.452011    2      1      
iter:  38  11:45:28  -5.57  -3.57  -564.453565    3      1      
iter:  39  11:48:13  -5.74  -3.63  -564.452474    2      1      
iter:  40  11:50:58  -5.51  -3.84  -564.452483    2      1      
iter:  41  11:53:43  -5.70  -3.51  -564.452073    2      1      
iter:  42  11:56:26  -5.74  -3.57  -564.453023    2      1      
iter:  43  11:59:09  -5.76  -3.62  -564.453987    2      1      
iter:  44  12:01:52  -5.79  -3.59  -564.451637    2      1      
iter:  45  12:04:36  -5.98  -3.72  -564.451561    2      1      
iter:  46  12:07:20  -5.85  -3.95  -564.453536    2      1      
iter:  47  12:10:05  -5.99  -3.55  -564.452617    2      1      
iter:  48  12:12:51  -6.07  -3.74  -564.451520    2      1      
iter:  49  12:15:36  -5.87  -3.85  -564.451693    2      1      
iter:  50  12:18:21  -5.86  -3.73  -564.453292    2      1      
iter:  51  12:21:06  -6.00  -3.65  -564.451967    2      1      
iter:  52  12:23:49  -6.01  -4.04  -564.452011    2      1      
iter:  53  12:26:32  -6.26  -3.67  -564.451455    2      1      
iter:  54  12:29:16  -6.46  -3.86  -564.451928    2      1      
iter:  55  12:31:59  -6.11  -4.01  -564.452159    2      1      
iter:  56  12:34:44  -6.00  -3.94  -564.451431    2      1      
iter:  57  12:37:28  -6.10  -3.73  -564.451345    2      1      
iter:  58  12:40:11  -6.10  -3.98  -564.452683    2      1      
iter:  59  12:42:55  -6.30  -3.63  -564.452018    2      1      
iter:  60  12:45:39  -6.69  -4.03  -564.451306    2      1      
iter:  61  12:48:23  -6.56  -4.17  -564.451543    2      1      
iter:  62  12:51:08  -6.38  -4.01  -564.452269    2      1      
iter:  63  12:53:51  -6.36  -3.90  -564.451735    2      1      
iter:  64  12:56:36  -6.22  -4.02  -564.452071    2      1      
iter:  65  12:59:20  -6.25  -3.69  -564.451024    2      1      
iter:  66  13:02:03  -6.56  -3.96  -564.451786    2      1      
iter:  67  13:04:46  -6.83  -4.02  -564.451565    2      1      
iter:  68  13:07:28  -6.74  -4.26  -564.451321    2      1      
iter:  69  13:10:11  -6.74  -4.14  -564.451544    2      1      
iter:  70  13:12:54  -6.50  -4.06  -564.451959    2      1      
iter:  71  13:15:37  -6.37  -3.84  -564.452376    2      1      
iter:  72  13:18:21  -6.42  -3.99  -564.451235    2      1      
iter:  73  13:21:04  -6.68  -3.91  -564.451311    2      1      
iter:  74  13:23:47  -6.80  -4.14  -564.451472    2      1      
iter:  75  13:26:31  -6.99  -4.28  -564.451369    2      1      
iter:  76  13:29:14  -6.91  -4.23  -564.451406    2      1      
iter:  77  13:31:57  -6.72  -4.18  -564.450992    2      1      
iter:  78  13:34:39  -6.47  -4.11  -564.452392    2      1      
iter:  79  13:37:22  -6.56  -3.82  -564.451758    2      1      
iter:  80  13:40:06  -6.70  -4.08  -564.451504    2      1      
iter:  81  13:42:51  -6.96  -4.20  -564.451529    2      1      
iter:  82  13:45:35  -7.20  -4.29  -564.451456    2      1      
iter:  83  13:48:19  -7.19  -4.41  -564.451763    2      1      
iter:  84  13:51:04  -6.70  -4.27  -564.451208    2      1      
iter:  85  13:53:48  -6.78  -3.92  -564.451311    2      1      
iter:  86  13:56:32  -6.82  -4.11  -564.451444    2      1      
iter:  87  13:59:16  -6.96  -4.26  -564.451381    2      1      
iter:  88  14:01:59  -7.23  -4.36  -564.451440    2      1      
iter:  89  14:04:44  -7.46  -4.47  -564.451225    2      1      

Converged after 89 iterations.

Dipole moment: (-45.154702, -29.587692, 0.175285) |e|*Ang

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

Kinetic:       +345.959324
Potential:     -468.188078
External:        +0.000000
XC:            -468.952283
Entropy (-ST):   -3.039791
Local:          +28.249707
--------------------------
Free energy:   -565.971120
Extrapolated:  -564.451225

Fermi level: -5.85299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.88314    0.12773
  0   331     -5.85631    0.11296
  0   332     -5.83261    0.09983
  0   333     -5.82002    0.09296

  1   330     -5.92932    0.30314
  1   331     -5.88378    0.25616
  1   332     -5.86165    0.23184
  1   333     -5.84980    0.21867



Forces in eV/Ang:
  0 O    -0.00000    0.00527    1.71617
  1 Mn    0.00000   -0.04471   -2.39790
  2 Mn   -0.00000    0.00202    2.77270
  3 O    -0.92301   -0.00229   -1.01477
  4 O     0.92301   -0.00229   -1.01477
  5 O     0.00000   -0.02496    0.28342
  6 O     0.00000   -0.03645   -0.69636
  7 Mn   -0.00000    0.13661    0.13257
  8 Mn   -0.00000    0.08992   -0.58322
  9 O     0.04320   -0.07012   -0.03779
 10 O    -0.04320   -0.07012   -0.03779
 11 O    -0.00000    0.22550    0.27086
 12 O    -0.00000    0.07621    0.18753
 13 Mn    0.00000   -0.17682   -0.01634
 14 Mn   -0.00000    0.05375   -0.01661
 15 O    -0.03494   -0.01491    0.05676
 16 O     0.03494   -0.01491    0.05676
 17 O     0.00000   -0.03731   -0.18093
 18 O    -0.00000    0.08870    0.10642
 19 Mn    0.00000   -0.05823   -0.05804
 20 Mn   -0.00000    0.10461   -0.18668
 21 O    -0.07119    0.09689    0.07600
 22 O     0.07119    0.09689    0.07600
 23 O     0.00000   -0.12484    0.06163
 24 O     0.00000   -0.01138    1.68388
 25 Mn   -0.00000    0.02447   -2.51837
 26 Mn    0.00000   -0.00029    2.77508
 27 O    -0.92121   -0.00050   -1.01830
 28 O     0.92121   -0.00050   -1.01830
 29 O    -0.00000    0.02158    0.45267
 30 O    -0.00000    0.04567   -0.68924
 31 Mn    0.00000   -0.00500    0.17353
 32 Mn    0.00000   -0.08661   -0.23499
 33 O     0.07823    0.03391   -0.08552
 34 O    -0.07823    0.03391   -0.08552
 35 O     0.00000   -0.23700    0.23461
 36 O     0.00000   -0.11718   -0.08457
 37 Mn    0.00000   -0.08407    0.07286
 38 Mn    0.00000    0.00102   -0.01598
 39 O    -0.00010    0.01551   -0.03899
 40 O     0.00010    0.01551   -0.03899
 41 O     0.00000   -0.08882   -0.15667
 42 O     0.00000   -0.00773   -0.00179
 43 Mn    0.00000   -0.17128   -0.38943
 44 Mn    0.00000   -0.11898   -3.01187
 45 O    -0.17597    0.24073    0.90657
 46 O     0.17597    0.24073    0.90657
 47 O     0.00000   -0.07331    0.27023
 48 O    -0.00000    0.00261    1.65085
 49 Mn   -0.00000    0.01148   -2.42749
 50 Mn    0.00000   -0.00079    2.73854
 51 O    -0.91753    0.00244   -1.01457
 52 O     0.91753    0.00244   -1.01457
 53 O    -0.00000    0.00847    0.41229
 54 O     0.00000   -0.00573   -0.61010
 55 Mn    0.00000   -0.14013    0.18873
 56 Mn   -0.00000    0.05233    0.07087
 57 O     0.02103    0.04586    0.01273
 58 O    -0.02103    0.04586    0.01273
 59 O    -0.00000    0.03318    0.18717
 60 O     0.00000   -0.03350   -0.10825
 61 Mn   -0.00000    0.29707    0.50019
 62 Mn    0.00000   -0.13658   -0.02943
 63 O    -0.02403    0.00908   -0.07258
 64 O     0.02403    0.00908   -0.07258
 65 O    -0.00000    0.03694   -0.03723
 66 O     0.00000   -0.07931    0.06888
 67 Mn   -0.00000    0.27743   -0.43043
 68 Mn    0.00000   -0.09942    0.11031
 69 O    -0.24667   -0.19995    0.91558
 70 O     0.24667   -0.19995    0.91558
 71 O    -0.00000    0.09228    0.17493
 72 N    -0.00000    0.59670    0.65258
 73 N     0.00000   -0.06420    0.24321
 74 O     0.00000   -0.51505   -0.69126

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   O                
               N                 
          OMn   N  Mn            
            O  O Mn  O           
        OMn   O    O             
          O                      
       Mn   OnO MnO    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    1.497445   23.475856    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.085848   24.591767    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.535316   24.850898    ( 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  14:23:51  -2.42   +inf  -564.960967    3      1      
iter:   2  14:26:35  -1.65  -2.39  -609.694314    37     1      
iter:   3  14:29:17  -2.33  -1.41  -568.297843    4      1      
iter:   4  14:32:01  -2.48  -1.93  -566.213496    4      1      
iter:   5  14:34:43  -2.86  -2.06  -564.553532    3      1      
iter:   6  14:37:27  -2.97  -2.75  -564.520675    3      1      
iter:   7  14:40:10  -3.28  -2.84  -564.548746    3      1      
iter:   8  14:42:54  -3.74  -2.75  -564.511522    3      1      
iter:   9  14:45:37  -3.80  -2.88  -564.518675    2      1      
iter:  10  14:48:21  -3.88  -2.82  -564.490654    2      1      
iter:  11  14:51:05  -4.06  -2.96  -564.485619    2      1      
iter:  12  14:53:47  -4.18  -3.18  -564.478245    2      1      
iter:  13  14:56:30  -4.27  -3.19  -564.472304    2      1      
iter:  14  14:59:14  -4.57  -3.36  -564.473426    2      1      
iter:  15  15:01:59  -4.55  -3.27  -564.472018    2      1      
iter:  16  15:04:43  -4.50  -3.35  -564.486369    3      1      
iter:  17  15:07:28  -4.63  -3.11  -564.469925    3      1      
iter:  18  15:10:13  -5.23  -3.58  -564.470728    2      1      
iter:  19  15:12:58  -5.25  -3.46  -564.469153    2      1      
iter:  20  15:15:43  -5.28  -3.62  -564.472360    2      1      
iter:  21  15:18:28  -5.40  -3.55  -564.468720    2      1      
iter:  22  15:21:11  -5.65  -3.80  -564.469561    2      1      
iter:  23  15:23:55  -5.66  -3.61  -564.469743    2      1      
iter:  24  15:26:40  -5.81  -3.80  -564.469612    2      1      
iter:  25  15:29:24  -5.89  -3.73  -564.469226    2      1      
iter:  26  15:32:09  -6.05  -3.66  -564.469110    2      1      
iter:  27  15:34:54  -6.01  -3.93  -564.469700    2      1      
iter:  28  15:37:39  -6.25  -4.00  -564.469210    2      1      
iter:  29  15:40:26  -6.27  -4.13  -564.468594    2      1      
iter:  30  15:43:11  -6.36  -3.90  -564.469477    2      1      
iter:  31  15:45:55  -6.42  -3.92  -564.469519    2      1      
iter:  32  15:48:40  -6.66  -3.86  -564.469188    2      1      
iter:  33  15:51:25  -6.69  -4.07  -564.468787    2      1      
iter:  34  15:54:10  -6.63  -4.19  -564.469255    2      1      
iter:  35  15:56:54  -6.57  -4.18  -564.469832    2      1      
iter:  36  15:59:37  -6.35  -3.99  -564.468897    2      1      
iter:  37  16:02:21  -6.42  -3.98  -564.469445    2      1      
iter:  38  16:05:04  -6.71  -3.77  -564.469020    2      1      
iter:  39  16:07:50  -7.12  -4.21  -564.469274    2      1      
iter:  40  16:10:35  -7.13  -4.36  -564.469017    2      1      
iter:  41  16:13:19  -7.00  -4.27  -564.468863    2      1      
iter:  42  16:16:03  -6.68  -4.15  -564.469561    2      1      
iter:  43  16:18:48  -6.43  -4.08  -564.469507    2      1      
iter:  44  16:21:19  -6.48  -3.81  -564.469391    1      1      
iter:  45  16:23:57  -6.83  -3.91  -564.468868    2      1      
iter:  46  16:26:28  -7.05  -4.17  -564.469109    2      1      
iter:  47  16:29:08  -7.35  -4.34  -564.469237    2      1      
iter:  48  16:31:49  -7.33  -4.36  -564.468989    2      1      
iter:  49  16:34:30  -6.85  -4.20  -564.469370    2      1      
iter:  50  16:37:10  -6.57  -4.09  -564.469351    2      1      
iter:  51  16:39:52  -6.68  -3.86  -564.469488    2      1      
iter:  52  16:42:33  -6.75  -4.25  -564.469145    2      1      
iter:  53  16:45:13  -7.11  -4.19  -564.468945    2      1      
iter:  54  16:47:53  -7.60  -4.34  -564.469149    2      1      

Converged after 54 iterations.

Dipole moment: (-45.153963, -29.652564, 0.204693) |e|*Ang

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

Kinetic:       +346.029988
Potential:     -468.281650
External:        +0.000000
XC:            -468.946850
Entropy (-ST):   -3.035238
Local:          +28.246983
--------------------------
Free energy:   -565.986768
Extrapolated:  -564.469149

Fermi level: -5.82310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.85351    0.12788
  0   331     -5.82654    0.11302
  0   332     -5.80234    0.09962
  0   333     -5.79016    0.09297

  1   330     -5.89926    0.30299
  1   331     -5.85448    0.25681
  1   332     -5.83207    0.23218
  1   333     -5.81992    0.21869



Forces in eV/Ang:
  0 O    -0.00000    0.00541    1.71378
  1 Mn    0.00000   -0.04439   -2.39851
  2 Mn   -0.00000    0.00213    2.77275
  3 O    -0.92205   -0.00208   -1.01602
  4 O     0.92205   -0.00208   -1.01602
  5 O     0.00000   -0.02476    0.28212
  6 O     0.00000   -0.03654   -0.69708
  7 Mn   -0.00000    0.13649    0.13257
  8 Mn   -0.00000    0.08975   -0.58312
  9 O     0.04350   -0.06999   -0.03777
 10 O    -0.04350   -0.06999   -0.03777
 11 O    -0.00000    0.22542    0.27207
 12 O    -0.00000    0.07644    0.18885
 13 Mn    0.00000   -0.17745   -0.01650
 14 Mn   -0.00000    0.05342   -0.01531
 15 O    -0.03490   -0.01527    0.05813
 16 O     0.03490   -0.01527    0.05813
 17 O     0.00000   -0.03703   -0.17756
 18 O    -0.00000    0.08908    0.10883
 19 Mn    0.00000   -0.06518   -0.06624
 20 Mn   -0.00000    0.10373   -0.22017
 21 O    -0.07368    0.10175    0.08700
 22 O     0.07368    0.10175    0.08700
 23 O     0.00000   -0.12463    0.07611
 24 O     0.00000   -0.01167    1.68142
 25 Mn   -0.00000    0.02441   -2.51899
 26 Mn    0.00000   -0.00056    2.77509
 27 O    -0.92027   -0.00054   -1.01958
 28 O     0.92027   -0.00054   -1.01958
 29 O    -0.00000    0.02132    0.45128
 30 O    -0.00000    0.04578   -0.69000
 31 Mn    0.00000   -0.00506    0.17302
 32 Mn    0.00000   -0.08652   -0.23511
 33 O     0.07849    0.03387   -0.08558
 34 O    -0.07849    0.03387   -0.08558
 35 O     0.00000   -0.23690    0.23576
 36 O     0.00000   -0.11805   -0.08195
 37 Mn    0.00000   -0.08551    0.07472
 38 Mn    0.00000    0.00124   -0.01508
 39 O    -0.00022    0.01538   -0.03770
 40 O     0.00022    0.01538   -0.03770
 41 O     0.00000   -0.08954   -0.15582
 42 O     0.00000   -0.00833    0.00143
 43 Mn    0.00000   -0.16835   -0.40007
 44 Mn    0.00000   -0.10511   -3.02321
 45 O    -0.17875    0.23852    0.91707
 46 O     0.17875    0.23852    0.91707
 47 O     0.00000   -0.07337    0.27649
 48 O    -0.00000    0.00273    1.64859
 49 Mn   -0.00000    0.01124   -2.42762
 50 Mn    0.00000   -0.00063    2.73851
 51 O    -0.91659    0.00229   -1.01582
 52 O     0.91659    0.00229   -1.01582
 53 O    -0.00000    0.00846    0.41069
 54 O     0.00000   -0.00571   -0.61062
 55 Mn    0.00000   -0.14005    0.18863
 56 Mn   -0.00000    0.05268    0.07099
 57 O     0.02131    0.04576    0.01277
 58 O    -0.02131    0.04576    0.01277
 59 O    -0.00000    0.03328    0.18829
 60 O     0.00000   -0.03316   -0.10789
 61 Mn   -0.00000    0.29818    0.50210
 62 Mn    0.00000   -0.13625   -0.02844
 63 O    -0.02425    0.00947   -0.07132
 64 O     0.02425    0.00947   -0.07132
 65 O    -0.00000    0.03777   -0.03321
 66 O     0.00000   -0.07828    0.07081
 67 Mn   -0.00000    0.27932   -0.43443
 68 Mn    0.00000   -0.10272    0.10264
 69 O    -0.24909   -0.20188    0.91895
 70 O     0.24909   -0.20188    0.91895
 71 O    -0.00000    0.09303    0.18599
 72 N    -0.00000    0.58214    0.53104
 73 N    -0.00000    0.01506    0.47687
 74 O     0.00000   -0.75948   -0.74446

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   O                
               N                 
          OMn   N  Mn            
            O  O Mn  O           
        OMn   O    O             
          O                      
       Mn   OnO MnO    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    1.511184   23.495226    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.061193   24.597072    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.528267   24.853876    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:05:06  -2.35   +inf  -564.964125    3      1      
iter:   2  19:07:50  -1.68  -2.28  -629.594485    34     1      
iter:   3  19:10:33  -2.14  -1.39  -566.772908    4      1      
iter:   4  19:13:17  -2.45  -2.03  -564.721638    3      1      
iter:   5  19:15:58  -2.83  -2.52  -564.589644    3      1      
iter:   6  19:18:40  -3.13  -2.71  -564.519920    3      1      
iter:   7  19:21:20  -3.57  -2.95  -564.504525    3      1      
iter:   8  19:23:59  -3.76  -3.14  -564.541542    3      1      
iter:   9  19:26:41  -3.77  -2.84  -564.549552    3      1      
iter:  10  19:29:22  -3.79  -2.77  -564.547566    3      1      
iter:  11  19:32:03  -4.05  -2.86  -564.537575    3      1      
iter:  12  19:34:43  -4.13  -2.82  -564.528521    3      1      
iter:  13  19:37:24  -4.36  -2.92  -564.498903    3      1      
iter:  14  19:40:03  -4.57  -3.29  -564.496609    3      1      
iter:  15  19:42:43  -4.82  -3.34  -564.503942    2      1      
iter:  16  19:45:22  -4.72  -3.14  -564.501279    3      1      
iter:  17  19:48:03  -4.62  -3.16  -564.512409    3      1      
iter:  18  19:50:43  -4.49  -3.08  -564.505287    2      1      
iter:  19  19:53:23  -4.73  -3.06  -564.497093    3      1      
iter:  20  19:56:03  -5.04  -3.34  -564.497079    3      1      
iter:  21  19:58:44  -5.29  -3.34  -564.492695    2      1      
iter:  22  20:01:24  -5.34  -3.66  -564.494111    2      1      
iter:  23  20:04:05  -5.28  -3.55  -564.494260    2      1      
iter:  24  20:06:46  -5.10  -3.37  -564.501066    3      1      
iter:  25  20:09:27  -5.11  -3.20  -564.494567    2      1      
iter:  26  20:12:08  -5.26  -3.39  -564.494155    3      1      
iter:  27  20:14:49  -5.50  -3.47  -564.493095    2      1      
iter:  28  20:17:30  -5.63  -3.77  -564.492377    2      1      
iter:  29  20:20:12  -5.79  -3.63  -564.493269    2      1      
iter:  30  20:22:53  -5.61  -3.75  -564.492655    2      1      
iter:  31  20:25:35  -5.51  -3.46  -564.494185    3      1      
iter:  32  20:28:16  -5.53  -3.48  -564.493236    2      1      
iter:  33  20:30:57  -5.59  -3.58  -564.492488    2      1      
iter:  34  20:33:37  -5.69  -3.62  -564.493125    2      1      
iter:  35  20:36:18  -6.06  -3.63  -564.491357    2      1      
iter:  36  20:38:59  -5.99  -3.90  -564.493468    2      1      
iter:  37  20:41:41  -5.88  -3.62  -564.492269    2      1      
iter:  38  20:44:24  -5.89  -3.70  -564.492394    2      1      
iter:  39  20:47:05  -5.80  -3.77  -564.492640    2      1      
iter:  40  20:49:47  -5.75  -3.66  -564.492503    2      1      
iter:  41  20:52:28  -6.06  -3.55  -564.492630    2      1      
iter:  42  20:55:08  -6.09  -3.81  -564.491516    2      1      
iter:  43  20:57:49  -6.11  -3.76  -564.491877    2      1      
iter:  44  21:00:31  -6.25  -3.88  -564.491647    2      1      
iter:  45  21:03:13  -6.09  -3.91  -564.492074    2      1      
iter:  46  21:05:54  -5.88  -3.70  -564.493688    2      1      
iter:  47  21:08:34  -6.07  -3.55  -564.491413    2      1      
iter:  48  21:11:15  -6.19  -3.81  -564.492541    2      1      
iter:  49  21:13:55  -6.23  -3.84  -564.491814    2      1      
iter:  50  21:16:37  -6.48  -4.01  -564.491883    2      1      
iter:  51  21:19:18  -6.44  -4.05  -564.491935    2      1      
iter:  52  21:21:58  -6.19  -3.86  -564.491783    2      1      
iter:  53  21:24:39  -6.29  -3.67  -564.492269    2      1      
iter:  54  21:27:19  -6.39  -3.88  -564.491409    2      1      
iter:  55  21:30:00  -6.36  -4.01  -564.491609    2      1      
iter:  56  21:32:41  -6.59  -4.10  -564.491524    2      1      
iter:  57  21:35:21  -6.70  -4.09  -564.491683    2      1      
iter:  58  21:38:00  -6.45  -3.94  -564.492444    2      1      
iter:  59  21:40:39  -6.53  -3.87  -564.491355    2      1      
iter:  60  21:43:18  -6.67  -4.04  -564.491797    2      1      
iter:  61  21:45:58  -6.60  -4.19  -564.491652    2      1      
iter:  62  21:48:37  -6.69  -4.10  -564.491692    2      1      
iter:  63  21:51:17  -6.77  -4.10  -564.491674    2      1      
iter:  64  21:53:57  -6.66  -3.98  -564.491176    2      1      
iter:  65  21:56:37  -6.66  -4.02  -564.491887    2      1      
iter:  66  21:59:17  -6.85  -4.20  -564.491554    2      1      
iter:  67  22:01:57  -6.75  -4.25  -564.491718    2      1      
iter:  68  22:04:37  -6.73  -4.08  -564.491642    2      1      
iter:  69  22:07:16  -6.78  -4.12  -564.491723    2      1      
iter:  70  22:09:55  -6.85  -3.99  -564.492096    2      1      
iter:  71  22:12:34  -6.74  -4.11  -564.491272    2      1      
iter:  72  22:15:14  -6.85  -4.22  -564.491525    2      1      
iter:  73  22:17:53  -6.82  -4.27  -564.491568    2      1      
iter:  74  22:20:34  -6.83  -4.04  -564.491545    2      1      
iter:  75  22:23:10  -6.77  -4.20  -564.491644    2      1      
iter:  76  22:25:40  -7.01  -4.05  -564.491263    2      1      
iter:  77  22:28:09  -6.84  -4.16  -564.491882    2      1      
iter:  78  22:30:38  -6.93  -4.28  -564.491655    2      1      
iter:  79  22:33:06  -6.92  -4.21  -564.491775    2      1      
iter:  80  22:35:35  -7.06  -4.07  -564.491610    2      1      
iter:  81  22:38:03  -6.84  -4.34  -564.491563    2      1      
iter:  82  22:40:30  -7.12  -4.22  -564.491851    2      1      
iter:  83  22:42:59  -7.05  -4.29  -564.491339    2      1      
iter:  84  22:45:27  -7.15  -4.34  -564.491536    2      1      
iter:  85  22:47:55  -7.20  -4.20  -564.491469    2      1      
iter:  86  22:50:23  -7.51  -4.24  -564.491499    2      1      

Converged after 86 iterations.

Dipole moment: (-45.153196, -29.719519, 0.233455) |e|*Ang

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

Kinetic:       +345.869811
Potential:     -468.180747
External:        +0.000000
XC:            -468.911933
Entropy (-ST):   -3.031956
Local:          +28.247348
--------------------------
Free energy:   -566.007477
Extrapolated:  -564.491499

Fermi level: -5.79410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.82469    0.12797
  0   331     -5.79782    0.11317
  0   332     -5.77384    0.09989
  0   333     -5.76138    0.09309

  1   330     -5.87060    0.30330
  1   331     -5.82553    0.25685
  1   332     -5.80283    0.23191
  1   333     -5.79113    0.21891



Forces in eV/Ang:
  0 O    -0.00000    0.00437    1.71324
  1 Mn    0.00000   -0.04503   -2.39741
  2 Mn   -0.00000    0.00137    2.77332
  3 O    -0.92349   -0.00254   -1.01632
  4 O     0.92349   -0.00254   -1.01632
  5 O     0.00000   -0.02537    0.28205
  6 O     0.00000   -0.03666   -0.69793
  7 Mn   -0.00000    0.13639    0.13242
  8 Mn   -0.00000    0.08935   -0.58345
  9 O     0.04367   -0.07018   -0.03804
 10 O    -0.04367   -0.07018   -0.03804
 11 O    -0.00000    0.22540    0.27169
 12 O    -0.00000    0.07670    0.18865
 13 Mn    0.00000   -0.17901   -0.01607
 14 Mn   -0.00000    0.05317   -0.01613
 15 O    -0.03495   -0.01491    0.05812
 16 O     0.03495   -0.01491    0.05812
 17 O     0.00000   -0.03544   -0.17781
 18 O    -0.00000    0.08962    0.11056
 19 Mn    0.00000   -0.07087   -0.07888
 20 Mn   -0.00000    0.10606   -0.24238
 21 O    -0.07442    0.10601    0.09341
 22 O     0.07442    0.10601    0.09341
 23 O     0.00000   -0.12337    0.09213
 24 O     0.00000   -0.01083    1.68080
 25 Mn   -0.00000    0.02457   -2.51600
 26 Mn    0.00000    0.00010    2.77560
 27 O    -0.92166   -0.00066   -1.01986
 28 O     0.92166   -0.00066   -1.01986
 29 O    -0.00000    0.02170    0.45137
 30 O    -0.00000    0.04591   -0.69075
 31 Mn    0.00000   -0.00516    0.17287
 32 Mn    0.00000   -0.08604   -0.23576
 33 O     0.07867    0.03384   -0.08570
 34 O    -0.07867    0.03384   -0.08570
 35 O     0.00000   -0.23690    0.23542
 36 O     0.00000   -0.11864   -0.08050
 37 Mn    0.00000   -0.08801    0.07490
 38 Mn    0.00000    0.00169   -0.01554
 39 O    -0.00028    0.01542   -0.03748
 40 O     0.00028    0.01542   -0.03748
 41 O     0.00000   -0.09070   -0.15780
 42 O     0.00000   -0.00927    0.00356
 43 Mn    0.00000   -0.16518   -0.41097
 44 Mn    0.00000   -0.09534   -3.02398
 45 O    -0.17939    0.23584    0.92334
 46 O     0.17939    0.23584    0.92334
 47 O     0.00000   -0.07408    0.28406
 48 O    -0.00000    0.00289    1.64798
 49 Mn   -0.00000    0.01171   -2.42620
 50 Mn    0.00000   -0.00053    2.73930
 51 O    -0.91806    0.00286   -1.01613
 52 O     0.91806    0.00286   -1.01613
 53 O    -0.00000    0.00860    0.41044
 54 O     0.00000   -0.00568   -0.61198
 55 Mn    0.00000   -0.13995    0.18845
 56 Mn   -0.00000    0.05281    0.07088
 57 O     0.02150    0.04599    0.01250
 58 O    -0.02150    0.04599    0.01250
 59 O    -0.00000    0.03333    0.18800
 60 O     0.00000   -0.03387   -0.10917
 61 Mn   -0.00000    0.30198    0.50336
 62 Mn    0.00000   -0.13693   -0.02884
 63 O    -0.02416    0.00915   -0.07129
 64 O     0.02416    0.00915   -0.07129
 65 O    -0.00000    0.03791   -0.03328
 66 O     0.00000   -0.07835    0.07160
 67 Mn   -0.00000    0.28119   -0.44274
 68 Mn    0.00000   -0.10658    0.09772
 69 O    -0.24951   -0.20302    0.91886
 70 O     0.24951   -0.20302    0.91886
 71 O    -0.00000    0.09314    0.19732
 72 N    -0.00000    0.59667    0.60752
 73 N    -0.00000    0.21541    0.32092
 74 O     0.00000   -0.85577   -0.76031

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   O                
               N                 
          OMn   N  Mn            
            O  O Mn  O           
        OMn   O    O             
          O                      
       Mn   OnO MnO    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    1.527657   23.517463    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.036991   24.603315    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.516545   24.856384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:36:44  -2.31   +inf  -564.710034    3      1      
iter:   2  23:39:27  -2.10  -2.51  -589.483289    4      1      
iter:   3  23:42:12  -2.44  -1.53  -565.117770    3      1      
iter:   4  23:44:57  -2.84  -2.35  -564.721526    3      1      
iter:   5  23:47:41  -3.24  -2.51  -564.572693    3      1      
iter:   6  23:50:24  -3.43  -2.84  -564.527680    2      1      
iter:   7  23:53:06  -3.77  -3.11  -564.530974    2      1      
iter:   8  23:55:48  -3.89  -3.23  -564.549221    3      1      
iter:   9  23:58:27  -3.68  -2.91  -564.567307    2      1      
iter:  10  00:01:08  -3.71  -2.87  -564.681504    3      1      
iter:  11  00:03:49  -3.76  -2.58  -564.573924    3      1      
iter:  12  00:06:29  -4.12  -2.77  -564.565071    3      1      
iter:  13  00:09:09  -4.53  -2.83  -564.522345    3      1      
iter:  14  00:11:49  -4.70  -3.30  -564.519146    2      1      
iter:  15  00:14:29  -4.76  -3.55  -564.519843    2      1      
iter:  16  00:17:09  -4.53  -3.40  -564.545503    3      1      
iter:  17  00:19:50  -4.40  -2.90  -564.536918    3      1      
iter:  18  00:22:30  -4.37  -3.10  -564.573702    3      1      
iter:  19  00:25:11  -4.66  -2.77  -564.523813    2      1      
iter:  20  00:27:51  -4.94  -3.18  -564.516416    2      1      
iter:  21  00:30:32  -5.39  -3.61  -564.516355    2      1      
iter:  22  00:33:13  -5.17  -3.74  -564.522411    3      1      
iter:  23  00:35:54  -5.19  -3.31  -564.516749    2      1      
iter:  24  00:38:36  -4.85  -3.48  -564.537808    3      1      
iter:  25  00:41:18  -4.94  -3.05  -564.521481    2      1      
iter:  26  00:44:00  -5.16  -3.28  -564.519103    2      1      
iter:  27  00:46:42  -5.66  -3.48  -564.516682    2      1      
iter:  28  00:49:23  -5.69  -3.74  -564.516062    2      1      
iter:  29  00:52:05  -5.88  -3.60  -564.517006    2      1      
iter:  30  00:54:49  -5.58  -3.89  -564.517833    2      1      
iter:  31  00:57:30  -5.38  -3.57  -564.518598    2      1      
iter:  32  01:00:12  -5.32  -3.39  -564.518409    2      1      
iter:  33  01:02:54  -5.50  -3.41  -564.517682    2      1      
iter:  34  01:05:36  -5.55  -3.61  -564.519309    3      1      
iter:  35  01:08:18  -5.83  -3.54  -564.515922    2      1      
iter:  36  01:10:59  -6.27  -3.92  -564.516067    2      1      
iter:  37  01:13:40  -5.85  -3.98  -564.517330    2      1      
iter:  38  01:16:21  -5.73  -3.57  -564.517881    2      1      
iter:  39  01:19:01  -5.63  -3.60  -564.516996    2      1      
iter:  40  01:21:41  -5.55  -3.63  -564.516040    2      1      
iter:  41  01:24:21  -5.66  -3.52  -564.517359    3      1      
iter:  42  01:27:03  -6.25  -3.72  -564.516576    2      1      
iter:  43  01:29:44  -6.13  -3.88  -564.516579    2      1      
iter:  44  01:32:26  -6.33  -3.79  -564.516114    2      1      
iter:  45  01:35:08  -6.19  -4.04  -564.516739    2      1      
iter:  46  01:37:48  -6.04  -3.90  -564.517522    2      1      
iter:  47  01:40:29  -5.80  -3.74  -564.516613    2      1      
iter:  48  01:43:03  -6.12  -3.60  -564.515957    2      1      
iter:  49  01:45:42  -6.32  -3.81  -564.516014    2      1      
iter:  50  01:48:23  -6.75  -3.87  -564.516035    2      1      
iter:  51  01:51:05  -6.85  -4.27  -564.515861    2      1      
iter:  52  01:53:46  -6.75  -4.29  -564.515654    2      1      
iter:  53  01:56:27  -5.94  -3.98  -564.517775    2      1      
iter:  54  01:59:08  -6.07  -3.77  -564.516616    2      1      
iter:  55  02:01:48  -6.28  -3.87  -564.516894    2      1      
iter:  56  02:04:28  -6.61  -3.75  -564.515878    2      1      
iter:  57  02:07:09  -7.03  -4.34  -564.515940    2      1      
iter:  58  02:09:50  -7.37  -4.39  -564.516105    2      1      
iter:  59  02:12:30  -6.84  -4.40  -564.516001    2      1      
iter:  60  02:15:10  -6.38  -4.27  -564.516190    2      1      
iter:  61  02:17:49  -6.12  -3.83  -564.516894    2      1      
iter:  62  02:20:29  -6.22  -3.61  -564.516399    2      1      
iter:  63  02:23:09  -6.34  -4.19  -564.516441    2      1      
iter:  64  02:25:48  -6.82  -4.04  -564.515901    2      1      
iter:  65  02:28:29  -7.25  -4.35  -564.516087    2      1      
iter:  66  02:31:09  -7.04  -4.42  -564.516012    2      1      
iter:  67  02:33:48  -7.17  -4.21  -564.515860    2      1      
iter:  68  02:36:25  -7.05  -4.47  -564.516106    2      1      
iter:  69  02:38:53  -6.79  -4.22  -564.515773    2      1      
iter:  70  02:41:22  -6.75  -4.06  -564.516220    2      1      
iter:  71  02:43:51  -7.22  -4.24  -564.515933    2      1      
iter:  72  02:46:20  -7.05  -4.43  -564.516120    2      1      
iter:  73  02:48:49  -7.27  -4.18  -564.516137    2      1      
iter:  74  02:51:19  -7.43  -4.50  -564.515990    2      1      

Converged after 74 iterations.

Dipole moment: (-45.152865, -29.778512, 0.246947) |e|*Ang

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

Kinetic:       +345.949147
Potential:     -468.231810
External:        +0.000000
XC:            -468.968348
Entropy (-ST):   -3.030529
Local:          +28.250286
--------------------------
Free energy:   -566.031254
Extrapolated:  -564.515990

Fermi level: -5.77997

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.81078    0.12809
  0   331     -5.78360    0.11313
  0   332     -5.75989    0.09999
  0   333     -5.74743    0.09319

  1   330     -5.85647    0.30330
  1   331     -5.81111    0.25654
  1   332     -5.78899    0.23224
  1   333     -5.77695    0.21886



Forces in eV/Ang:
  0 O    -0.00000    0.00703    1.71270
  1 Mn    0.00000   -0.04230   -2.39443
  2 Mn   -0.00000    0.00369    2.77416
  3 O    -0.92147   -0.00084   -1.01548
  4 O     0.92147   -0.00084   -1.01548
  5 O     0.00000   -0.02385    0.28288
  6 O     0.00000   -0.03629   -0.69533
  7 Mn   -0.00000    0.13730    0.13246
  8 Mn   -0.00000    0.09052   -0.58297
  9 O     0.04285   -0.06969   -0.03740
 10 O    -0.04285   -0.06969   -0.03740
 11 O    -0.00000    0.22565    0.27232
 12 O    -0.00000    0.07700    0.18748
 13 Mn    0.00000   -0.17842   -0.01694
 14 Mn   -0.00000    0.05352   -0.01677
 15 O    -0.03477   -0.01494    0.05754
 16 O     0.03477   -0.01494    0.05754
 17 O     0.00000   -0.03444   -0.17822
 18 O    -0.00000    0.09033    0.11103
 19 Mn    0.00000   -0.07427   -0.08954
 20 Mn   -0.00000    0.10900   -0.25560
 21 O    -0.07562    0.10945    0.09611
 22 O     0.07562    0.10945    0.09611
 23 O     0.00000   -0.12081    0.09938
 24 O     0.00000   -0.01363    1.68006
 25 Mn   -0.00000    0.02453   -2.51784
 26 Mn    0.00000   -0.00234    2.77644
 27 O    -0.91947   -0.00076   -1.01891
 28 O     0.91947   -0.00076   -1.01891
 29 O    -0.00000    0.02023    0.45223
 30 O    -0.00000    0.04556   -0.68802
 31 Mn    0.00000   -0.00510    0.17318
 32 Mn    0.00000   -0.08706   -0.23552
 33 O     0.07798    0.03393   -0.08513
 34 O    -0.07798    0.03393   -0.08513
 35 O     0.00000   -0.23695    0.23592
 36 O     0.00000   -0.11895   -0.08036
 37 Mn    0.00000   -0.08915    0.07612
 38 Mn    0.00000    0.00120   -0.01581
 39 O     0.00003    0.01576   -0.03787
 40 O    -0.00003    0.01576   -0.03787
 41 O     0.00000   -0.09094   -0.15705
 42 O     0.00000   -0.00976    0.00415
 43 Mn    0.00000   -0.16322   -0.41804
 44 Mn    0.00000   -0.08766   -3.02551
 45 O    -0.18164    0.23673    0.92706
 46 O     0.18164    0.23673    0.92706
 47 O     0.00000   -0.07456    0.28817
 48 O    -0.00000    0.00296    1.64818
 49 Mn   -0.00000    0.00904   -2.42297
 50 Mn    0.00000   -0.00040    2.73927
 51 O    -0.91598    0.00125   -1.01527
 52 O     0.91598    0.00125   -1.01527
 53 O    -0.00000    0.00869    0.41112
 54 O     0.00000   -0.00568   -0.60771
 55 Mn    0.00000   -0.14100    0.18853
 56 Mn   -0.00000    0.05268    0.07179
 57 O     0.02066    0.04543    0.01321
 58 O    -0.02066    0.04543    0.01321
 59 O    -0.00000    0.03323    0.18871
 60 O     0.00000   -0.03431   -0.10981
 61 Mn   -0.00000    0.30084    0.50487
 62 Mn    0.00000   -0.13725   -0.02925
 63 O    -0.02403    0.00910   -0.07169
 64 O     0.02403    0.00910   -0.07169
 65 O    -0.00000    0.03797   -0.03423
 66 O     0.00000   -0.07939    0.07139
 67 Mn   -0.00000    0.28234   -0.44814
 68 Mn    0.00000   -0.10920    0.09517
 69 O    -0.25139   -0.20691    0.91837
 70 O     0.25139   -0.20691    0.91837
 71 O    -0.00000    0.09157    0.20250
 72 N    -0.00000    0.42504    0.66491
 73 N    -0.00000    0.35740    0.20656
 74 O     0.00000   -0.73605   -0.68582

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   O                
               N                 
          OMn   N  Mn            
            O  O Mn  O           
        OMn   O    O             
          O                      
       Mn   OnO MnO    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    1.545777   23.543978    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.014392   24.610158    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.500604   24.858060    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:14:21  -2.24   +inf  -565.096831    3      1      
iter:   2  03:17:04  -1.56  -2.32  -628.838610    4      1      
iter:   3  03:19:46  -2.09  -1.40  -567.203950    3      1      
iter:   4  03:22:28  -2.54  -2.04  -565.231763    4      1      
iter:   5  03:25:09  -2.82  -2.25  -564.681511    3      1      
iter:   6  03:27:50  -3.07  -2.58  -564.570551    3      1      
iter:   7  03:30:31  -3.46  -3.00  -564.553604    2      1      
iter:   8  03:33:12  -3.57  -3.18  -564.590205    3      1      
iter:   9  03:35:52  -3.51  -2.89  -564.568235    3      1      
iter:  10  03:38:32  -3.60  -2.97  -564.613870    3      1      
iter:  11  03:41:12  -3.82  -2.82  -564.617403    3      1      
iter:  12  03:43:52  -3.86  -2.76  -564.703034    3      1      
iter:  13  03:46:32  -4.05  -2.56  -564.547261    2      1      
iter:  14  03:49:12  -4.45  -3.34  -564.544284    2      1      
iter:  15  03:51:52  -4.87  -3.35  -564.542910    2      1      
iter:  16  03:54:30  -4.79  -3.69  -564.545967    2      1      
iter:  17  03:57:11  -4.83  -3.39  -564.545669    2      1      
iter:  18  03:59:51  -4.59  -3.26  -564.576883    2      1      
iter:  19  04:02:32  -4.74  -2.90  -564.543991    2      1      
iter:  20  04:05:13  -4.90  -3.41  -564.548170    2      1      
iter:  21  04:07:54  -5.34  -3.33  -564.541659    2      1      
iter:  22  04:10:34  -5.44  -3.70  -564.541957    2      1      
iter:  23  04:13:15  -5.51  -3.51  -564.543517    3      1      
iter:  24  04:15:56  -5.37  -3.63  -564.545610    3      1      
iter:  25  04:18:36  -5.31  -3.29  -564.543619    2      1      
iter:  26  04:21:17  -5.16  -3.50  -564.544279    2      1      
iter:  27  04:23:57  -5.36  -3.39  -564.542549    2      1      
iter:  28  04:26:36  -5.57  -3.69  -564.544017    2      1      
iter:  29  04:29:18  -5.63  -3.48  -564.541191    2      1      
iter:  30  04:31:59  -5.90  -3.68  -564.542867    2      1      
iter:  31  04:34:40  -5.86  -3.57  -564.541150    2      1      
iter:  32  04:37:21  -5.70  -3.85  -564.542496    2      1      
iter:  33  04:40:01  -5.59  -3.67  -564.541535    2      1      
iter:  34  04:42:41  -5.56  -3.67  -564.543270    2      1      
iter:  35  04:45:22  -5.58  -3.36  -564.542768    3      1      
iter:  36  04:48:02  -5.98  -3.67  -564.540945    2      1      
iter:  37  04:50:43  -6.11  -3.84  -564.541476    2      1      
iter:  38  04:53:23  -6.29  -3.99  -564.541216    2      1      
iter:  39  04:56:02  -5.92  -3.89  -564.542073    2      1      
iter:  40  04:58:42  -5.75  -3.70  -564.544117    2      1      
iter:  41  05:01:23  -5.70  -3.43  -564.541077    2      1      
iter:  42  05:04:04  -6.02  -3.62  -564.541816    2      1      
iter:  43  05:06:45  -6.15  -3.95  -564.540780    2      1      
iter:  44  05:09:25  -6.62  -4.05  -564.540991    2      1      
iter:  45  05:12:06  -6.39  -4.07  -564.541116    2      1      
iter:  46  05:14:47  -6.18  -3.84  -564.541797    2      1      
iter:  47  05:17:28  -6.04  -3.57  -564.542208    2      1      
iter:  48  05:20:10  -6.20  -3.78  -564.540634    2      1      
iter:  49  05:22:51  -6.19  -3.97  -564.541485    2      1      
iter:  50  05:25:32  -6.53  -4.00  -564.541078    2      1      
iter:  51  05:28:13  -6.69  -4.13  -564.541296    2      1      
iter:  52  05:30:54  -6.55  -3.86  -564.541353    2      1      
iter:  53  05:33:35  -6.57  -3.87  -564.540735    2      1      
iter:  54  05:36:15  -6.61  -3.94  -564.541419    2      1      
iter:  55  05:38:57  -6.38  -4.12  -564.540901    2      1      
iter:  56  05:41:37  -6.50  -3.95  -564.541026    2      1      
iter:  57  05:44:19  -6.70  -4.13  -564.541095    2      1      
iter:  58  05:46:59  -6.71  -3.93  -564.541095    2      1      
iter:  59  05:49:41  -6.78  -4.09  -564.541393    2      1      
iter:  60  05:52:22  -6.87  -4.14  -564.540775    2      1      
iter:  61  05:55:03  -6.80  -4.19  -564.541243    2      1      
iter:  62  05:57:44  -6.70  -4.07  -564.541000    2      1      
iter:  63  06:00:25  -6.74  -4.19  -564.541246    2      1      
iter:  64  06:03:06  -6.78  -3.88  -564.540877    2      1      
iter:  65  06:05:47  -6.74  -4.19  -564.540677    2      1      
iter:  66  06:08:28  -6.81  -4.06  -564.541215    2      1      
iter:  67  06:11:10  -7.08  -4.34  -564.541014    2      1      
iter:  68  06:13:51  -6.97  -4.10  -564.541056    2      1      
iter:  69  06:16:33  -6.89  -4.25  -564.541057    2      1      
iter:  70  06:19:15  -6.97  -4.03  -564.541195    2      1      
iter:  71  06:21:57  -6.73  -4.17  -564.541419    2      1      
iter:  72  06:24:39  -6.71  -4.12  -564.540694    2      1      
iter:  73  06:27:21  -7.00  -4.15  -564.540970    2      1      
iter:  74  06:30:03  -7.08  -4.15  -564.540885    2      1      
iter:  75  06:32:43  -7.06  -4.37  -564.541044    2      1      
iter:  76  06:35:24  -7.18  -4.15  -564.540869    2      1      
iter:  77  06:38:03  -7.01  -4.17  -564.540787    2      1      
iter:  78  06:40:44  -6.71  -4.19  -564.541503    2      1      
iter:  79  06:43:26  -6.91  -4.13  -564.541121    2      1      
iter:  80  06:46:10  -7.09  -4.14  -564.541049    2      1      
iter:  81  06:48:53  -7.14  -4.34  -564.540912    2      1      
iter:  82  06:51:35  -7.39  -4.45  -564.541061    2      1      
iter:  83  06:54:14  -7.43  -4.32  -564.541104    2      1      

Converged after 83 iterations.

Dipole moment: (-45.152638, -29.831588, 0.250562) |e|*Ang

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

Kinetic:       +346.649223
Potential:     -468.742101
External:        +0.000000
XC:            -469.189085
Entropy (-ST):   -3.029891
Local:          +28.255804
--------------------------
Free energy:   -566.056050
Extrapolated:  -564.541104

Fermi level: -5.77747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.80848    0.12820
  0   331     -5.78162    0.11341
  0   332     -5.75820    0.10044
  0   333     -5.74489    0.09317

  1   330     -5.85445    0.30376
  1   331     -5.80838    0.25629
  1   332     -5.78591    0.23159
  1   333     -5.77452    0.21894



Forces in eV/Ang:
  0 O    -0.00000    0.00544    1.71132
  1 Mn    0.00000   -0.04424   -2.40282
  2 Mn   -0.00000    0.00241    2.77301
  3 O    -0.92226   -0.00212   -1.01666
  4 O     0.92226   -0.00212   -1.01666
  5 O     0.00000   -0.02461    0.28097
  6 O     0.00000   -0.03652   -0.69879
  7 Mn   -0.00000    0.13659    0.13179
  8 Mn   -0.00000    0.08973   -0.58409
  9 O     0.04305   -0.06998   -0.03886
 10 O    -0.04305   -0.06998   -0.03886
 11 O    -0.00000    0.22578    0.27080
 12 O    -0.00000    0.07734    0.18549
 13 Mn    0.00000   -0.18249   -0.01603
 14 Mn   -0.00000    0.05315   -0.01839
 15 O    -0.03492   -0.01343    0.05755
 16 O     0.03492   -0.01343    0.05755
 17 O     0.00000   -0.03290   -0.17608
 18 O    -0.00000    0.09075    0.11336
 19 Mn    0.00000   -0.07683   -0.09232
 20 Mn   -0.00000    0.10866   -0.26263
 21 O    -0.07756    0.11241    0.09811
 22 O     0.07756    0.11241    0.09811
 23 O     0.00000   -0.12105    0.10180
 24 O     0.00000   -0.01156    1.67844
 25 Mn   -0.00000    0.02499   -2.52335
 26 Mn    0.00000   -0.00058    2.77541
 27 O    -0.92035   -0.00040   -1.02014
 28 O     0.92035   -0.00040   -1.02014
 29 O    -0.00000    0.02124    0.45052
 30 O    -0.00000    0.04595   -0.69188
 31 Mn    0.00000   -0.00511    0.17218
 32 Mn    0.00000   -0.08607   -0.23692
 33 O     0.07812    0.03397   -0.08648
 34 O    -0.07812    0.03397   -0.08648
 35 O     0.00000   -0.23711    0.23457
 36 O     0.00000   -0.12050   -0.08027
 37 Mn    0.00000   -0.09434    0.07491
 38 Mn    0.00000    0.00275   -0.01770
 39 O     0.00004    0.01581   -0.03780
 40 O    -0.00004    0.01581   -0.03780
 41 O     0.00000   -0.09335   -0.16475
 42 O     0.00000   -0.01028    0.00675
 43 Mn    0.00000   -0.16359   -0.42477
 44 Mn    0.00000   -0.08307   -3.03806
 45 O    -0.18196    0.23307    0.93246
 46 O     0.18196    0.23307    0.93246
 47 O     0.00000   -0.07452    0.29080
 48 O    -0.00000    0.00247    1.64645
 49 Mn   -0.00000    0.01050   -2.43238
 50 Mn    0.00000   -0.00089    2.73867
 51 O    -0.91677    0.00218   -1.01643
 52 O     0.91677    0.00218   -1.01643
 53 O    -0.00000    0.00834    0.40865
 54 O     0.00000   -0.00575   -0.61254
 55 Mn    0.00000   -0.14038    0.18779
 56 Mn   -0.00000    0.05289    0.07055
 57 O     0.02086    0.04566    0.01169
 58 O    -0.02086    0.04566    0.01169
 59 O    -0.00000    0.03330    0.18731
 60 O     0.00000   -0.03439   -0.11335
 61 Mn   -0.00000    0.31171    0.50329
 62 Mn    0.00000   -0.13913   -0.03010
 63 O    -0.02411    0.00765   -0.07182
 64 O     0.02411    0.00765   -0.07182
 65 O    -0.00000    0.03833   -0.03245
 66 O     0.00000   -0.07901    0.07294
 67 Mn   -0.00000    0.28449   -0.45233
 68 Mn    0.00000   -0.10752    0.09538
 69 O    -0.25082   -0.20600    0.92027
 70 O     0.25082   -0.20600    0.92027
 71 O    -0.00000    0.09228    0.20379
 72 N    -0.00000    0.27348    0.43756
 73 N    -0.00000    0.16071    0.24323
 74 O     0.00000   -0.59352   -0.47979

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   O                
               N                 
          OMn   N  Mn            
            O  O Mn  O           
        OMn   O    O             
          O                      
       Mn   OnO MnO    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    1.562965   23.570023    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    0.991471   24.618252    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.483627   24.859763    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:51:38  -2.22   +inf  -566.065269    3      1      
iter:   2  07:54:22  -1.21  -2.09  -711.692846    36     1      
iter:   3  07:57:06  -2.00  -1.13  -592.854577    3      1      
iter:   4  07:59:48  -1.82  -1.58  -567.895225    4      1      
iter:   5  08:02:28  -2.21  -1.97  -565.609085    4      1      
iter:   6  08:05:09  -2.46  -2.17  -564.690365    3      1      
iter:   7  08:07:50  -2.31  -2.62  -566.023034    3      1      
iter:   8  08:10:32  -2.91  -2.08  -564.666753    3      1      
iter:   9  08:13:12  -3.23  -2.63  -564.575699    3      1      
iter:  10  08:15:52  -3.51  -3.05  -564.581783    2      1      
iter:  11  08:18:32  -3.50  -3.05  -564.693658    3      1      
iter:  12  08:21:13  -3.68  -2.61  -564.587368    3      1      
iter:  13  08:23:54  -3.73  -2.99  -564.577085    3      1      
iter:  14  08:26:34  -3.97  -3.06  -564.657245    3      1      
iter:  15  08:29:11  -4.06  -2.67  -564.575201    2      1      
iter:  16  08:31:46  -4.49  -3.12  -564.559752    2      1      
iter:  17  08:34:27  -4.58  -3.46  -564.572920    3      1      
iter:  18  08:37:09  -4.74  -3.14  -564.562968    2      1      
iter:  19  08:39:50  -4.80  -3.25  -564.562651    2      1      
iter:  20  08:42:32  -4.50  -3.35  -564.584346    3      1      
iter:  21  08:45:13  -4.52  -2.94  -564.564793    3      1      
iter:  22  08:47:55  -4.86  -3.25  -564.563974    2      1      
iter:  23  08:50:36  -4.91  -3.29  -564.569193    2      1      
iter:  24  08:53:17  -5.13  -3.07  -564.559140    3      1      
iter:  25  08:55:58  -5.45  -3.64  -564.559024    2      1      
iter:  26  08:58:39  -5.29  -3.74  -564.563448    2      1      
iter:  27  09:01:20  -5.15  -3.26  -564.560988    2      1      
iter:  28  09:04:01  -4.96  -3.35  -564.562274    2      1      
iter:  29  09:06:41  -5.12  -3.25  -564.564543    3      1      
iter:  30  09:09:21  -5.26  -3.33  -564.558908    2      1      
iter:  31  09:12:02  -5.67  -3.60  -564.557552    2      1      
iter:  32  09:14:44  -5.94  -3.64  -564.557310    2      1      
iter:  33  09:17:27  -5.80  -3.72  -564.558050    2      1      
iter:  34  09:20:08  -5.41  -3.72  -564.563240    2      1      
iter:  35  09:22:50  -5.45  -3.29  -564.558581    2      1      
iter:  36  09:25:31  -5.46  -3.42  -564.557923    2      1      
iter:  37  09:28:11  -5.63  -3.61  -564.558439    2      1      
iter:  38  09:30:51  -5.96  -3.70  -564.557958    2      1      
iter:  39  09:33:32  -6.14  -3.76  -564.557449    2      1      
iter:  40  09:36:14  -5.88  -3.73  -564.557292    2      1      
iter:  41  09:38:55  -5.96  -3.65  -564.558270    2      1      
iter:  42  09:41:35  -5.86  -3.82  -564.557800    2      1      
iter:  43  09:44:15  -5.73  -3.78  -564.558816    2      1      
iter:  44  09:46:56  -5.83  -3.45  -564.557057    2      1      
iter:  45  09:49:38  -6.08  -3.70  -564.557162    2      1      
iter:  46  09:52:20  -6.14  -3.97  -564.558111    2      1      
iter:  47  09:55:01  -6.33  -3.70  -564.556696    2      1      
iter:  48  09:57:42  -6.39  -3.90  -564.557186    2      1      
iter:  49  10:00:23  -5.90  -3.79  -564.558861    2      1      
iter:  50  10:03:04  -5.90  -3.56  -564.557993    2      1      
iter:  51  10:05:46  -6.06  -3.78  -564.557228    2      1      
iter:  52  10:08:27  -6.18  -3.76  -564.556425    2      1      
iter:  53  10:11:08  -6.36  -3.88  -564.557273    2      1      
iter:  54  10:13:48  -6.70  -4.03  -564.556978    2      1      
iter:  55  10:16:28  -6.31  -4.12  -564.557709    2      1      
iter:  56  10:19:09  -6.26  -3.63  -564.557014    2      1      
iter:  57  10:21:51  -6.22  -3.75  -564.557330    2      1      
iter:  58  10:24:31  -6.32  -3.94  -564.557739    2      1      
iter:  59  10:27:11  -6.29  -3.98  -564.556589    2      1      
iter:  60  10:29:53  -6.62  -4.02  -564.556915    2      1      
iter:  61  10:32:35  -6.55  -3.95  -564.556983    2      1      
iter:  62  10:35:16  -6.60  -3.95  -564.557077    2      1      
iter:  63  10:37:57  -6.55  -4.08  -564.556829    2      1      
iter:  64  10:40:39  -6.70  -3.95  -564.556472    2      1      
iter:  65  10:43:21  -6.39  -4.01  -564.557592    2      1      
iter:  66  10:46:02  -6.52  -3.90  -564.556998    2      1      
iter:  67  10:48:43  -6.60  -4.04  -564.557073    2      1      
iter:  68  10:51:24  -6.69  -4.02  -564.556794    2      1      
iter:  69  10:54:05  -6.67  -4.01  -564.556970    2      1      
