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

User:   hao@node252.cluster
Date:   Wed Nov 10 08:56:03 2021
Arch:   x86_64
Pid:    57722
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: 155.41 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  ON  MnO           
            O    Mn              
        OMn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
        O Mn    O  O             
            O    Mn  O           
        Mn       O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.312698   23.387674    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.388112   24.536657    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.190442   25.284068    ( 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  +0.82   +inf  -625.690219    3      1      
iter:   2  09:02:44  +0.08  -1.08  -691.153335    3      1      
iter:   3  09:05:33  +0.08  -1.05  -964.993359    36     1      
iter:   4  09:08:22  -0.05  -0.92  -902.715567    36     1      
iter:   5  09:11:10  -0.51  -0.92  -729.596203    3      1      
iter:   6  09:13:59  -0.30  -1.18  -685.978678    34     1      
iter:   7  09:16:48  -0.14  -1.12  -704.758419    38     1      
iter:   8  09:19:37  -0.82  -1.12  -666.500625    36     1      
iter:   9  09:22:25  -1.08  -1.14  -631.838878    3      1      
iter:  10  09:25:14  -0.60  -1.21  -669.353444    3      1      
iter:  11  09:28:02  +0.28  -1.13  -935.273226    33     1      
iter:  12  09:30:50  -0.49  -1.01  -583.209682    3      1      
iter:  13  09:33:37  -1.07  -1.33  -573.144294    36     1      
iter:  14  09:36:24  -0.71  -1.42  -628.023813    32     1      
iter:  15  09:39:11  -1.41  -1.25  -578.013121    3      1      
iter:  16  09:41:57  -1.83  -1.41  -570.373155    3      1      
iter:  17  09:44:45  -1.53  -1.47  -567.811655    3      1      
iter:  18  09:47:33  -1.34  -1.54  -572.345225    3      1      
iter:  19  09:50:20  -1.29  -1.54  -589.705587    36     1      
iter:  20  09:53:06  -1.55  -1.40  -580.517359    3      1      
iter:  21  09:55:53  -1.58  -1.47  -578.603237    3      1      
iter:  22  09:58:39  -2.05  -1.48  -568.310055    4      1      
iter:  23  10:01:26  -2.07  -1.64  -577.906852    3      1      
iter:  24  10:04:14  -1.86  -1.52  -567.902456    3      1      
iter:  25  10:07:00  -2.10  -1.69  -566.367295    3      1      
iter:  26  10:09:46  -1.78  -1.83  -573.091805    37     1      
iter:  27  10:12:32  -1.84  -1.68  -567.925891    37     1      
iter:  28  10:15:18  -1.74  -1.88  -575.231884    3      1      
iter:  29  10:18:05  -2.00  -1.72  -572.897556    4      1      
iter:  30  10:20:52  -1.93  -1.74  -567.908561    3      1      
iter:  31  10:23:39  -2.48  -1.95  -567.266718    3      1      
iter:  32  10:26:26  -3.04  -1.94  -566.012088    3      1      
iter:  33  10:29:13  -3.17  -2.13  -566.040121    3      1      
iter:  34  10:31:59  -3.07  -2.15  -566.531907    4      1      
iter:  35  10:34:46  -2.88  -2.07  -566.785568    3      1      
iter:  36  10:37:33  -2.64  -2.09  -566.028375    3      1      
iter:  37  10:40:21  -2.56  -2.31  -566.411236    4      1      
iter:  38  10:43:06  -2.85  -2.24  -567.200001    3      1      
iter:  39  10:45:53  -2.94  -2.07  -565.940059    3      1      
iter:  40  10:48:39  -3.17  -2.40  -565.956276    3      1      
iter:  41  10:51:26  -3.77  -2.35  -565.742811    3      1      
iter:  42  10:54:12  -4.11  -2.51  -565.724396    3      1      
iter:  43  10:56:59  -4.14  -2.51  -565.691321    3      1      
iter:  44  10:59:46  -3.15  -2.53  -566.970674    3      1      
iter:  45  11:02:33  -3.23  -2.12  -565.611471    3      1      
iter:  46  11:05:21  -3.71  -2.67  -565.602315    2      1      
iter:  47  11:08:08  -4.02  -2.75  -565.631995    3      1      
iter:  48  11:10:54  -4.29  -2.62  -565.593809    2      1      
iter:  49  11:13:40  -4.32  -2.75  -565.592287    3      1      
iter:  50  11:16:27  -3.82  -2.79  -565.679686    3      1      
iter:  51  11:19:14  -3.91  -2.63  -565.592354    2      1      
iter:  52  11:22:02  -4.23  -2.78  -565.635882    2      1      
iter:  53  11:24:49  -4.35  -2.65  -565.583084    2      1      
iter:  54  11:27:36  -4.46  -2.84  -565.586043    3      1      
iter:  55  11:30:24  -4.81  -2.83  -565.585602    2      1      
iter:  56  11:33:12  -4.49  -2.83  -565.617175    3      1      
iter:  57  11:36:00  -4.22  -2.74  -565.583510    3      1      
iter:  58  11:38:45  -4.27  -2.86  -565.604191    2      1      
iter:  59  11:41:31  -4.25  -2.81  -565.631214    2      1      
iter:  60  11:44:19  -4.13  -2.73  -565.596490    3      1      
iter:  61  11:47:06  -4.35  -2.80  -565.578902    3      1      
iter:  62  11:49:53  -4.69  -2.94  -565.582618    3      1      
iter:  63  11:52:39  -4.70  -2.93  -565.576040    2      1      
iter:  64  11:55:26  -5.03  -2.96  -565.571828    2      1      
iter:  65  11:58:12  -4.98  -3.01  -565.574805    2      1      
iter:  66  12:01:00  -4.49  -3.03  -565.596046    3      1      
iter:  67  12:03:47  -4.42  -2.90  -565.594346    3      1      
iter:  68  12:06:33  -4.64  -2.88  -565.606739    2      1      
iter:  69  12:09:19  -4.61  -2.79  -565.571837    2      1      
iter:  70  12:12:06  -5.00  -3.06  -565.569471    2      1      
iter:  71  12:14:53  -5.40  -3.13  -565.570400    2      1      
iter:  72  12:17:39  -5.08  -3.16  -565.571327    2      1      
iter:  73  12:20:25  -4.38  -3.08  -565.601846    3      1      
iter:  74  12:23:11  -4.43  -2.90  -565.601632    3      1      
iter:  75  12:25:58  -4.57  -2.87  -565.583379    2      1      
iter:  76  12:28:45  -4.92  -2.97  -565.569286    2      1      
iter:  77  12:31:31  -5.67  -3.17  -565.569140    2      1      
iter:  78  12:34:16  -5.55  -3.17  -565.569271    3      1      
iter:  79  12:37:03  -5.19  -3.23  -565.572039    2      1      
iter:  80  12:39:49  -4.97  -3.17  -565.585819    3      1      
iter:  81  12:42:35  -4.63  -2.97  -565.586828    2      1      
iter:  82  12:45:22  -4.53  -2.96  -565.576269    2      1      
iter:  83  12:48:08  -4.86  -3.15  -565.573743    3      1      
iter:  84  12:50:55  -5.28  -3.22  -565.567955    2      1      
iter:  85  12:53:40  -5.81  -3.28  -565.568408    2      1      
iter:  86  12:56:26  -5.59  -3.29  -565.568039    2      1      
iter:  87  12:59:12  -5.41  -3.28  -565.568528    3      1      
iter:  88  13:01:58  -5.31  -3.33  -565.569756    2      1      
iter:  89  13:04:45  -5.17  -3.30  -565.576640    2      1      
iter:  90  13:07:32  -5.08  -3.08  -565.569729    3      1      
iter:  91  13:10:19  -5.54  -3.31  -565.568134    2      1      
iter:  92  13:13:06  -5.68  -3.37  -565.569156    2      1      
iter:  93  13:15:53  -5.82  -3.34  -565.566693    2      1      
iter:  94  13:18:40  -5.81  -3.47  -565.567775    2      1      
iter:  95  13:21:27  -5.51  -3.45  -565.571566    2      1      
iter:  96  13:24:14  -5.29  -3.28  -565.570438    2      1      
iter:  97  13:27:02  -5.52  -3.30  -565.570632    2      1      
iter:  98  13:29:46  -5.63  -3.28  -565.567122    2      1      
iter:  99  13:32:33  -5.85  -3.39  -565.567434    2      1      
iter: 100  13:35:20  -6.24  -3.48  -565.566897    2      1      
iter: 101  13:38:07  -6.14  -3.54  -565.568601    2      1      
iter: 102  13:40:53  -5.47  -3.35  -565.568887    2      1      
iter: 103  13:43:39  -5.46  -3.44  -565.568476    2      1      
iter: 104  13:46:25  -5.45  -3.44  -565.570931    3      1      
iter: 105  13:49:11  -5.57  -3.36  -565.566847    2      1      
iter: 106  13:51:58  -6.18  -3.56  -565.567159    2      1      
iter: 107  13:54:45  -6.66  -3.53  -565.566760    2      1      
iter: 108  13:57:33  -6.25  -3.66  -565.567393    2      1      
iter: 109  14:00:22  -5.98  -3.60  -565.568348    2      1      
iter: 110  14:03:10  -5.68  -3.47  -565.567400    2      1      
iter: 111  14:05:59  -5.50  -3.43  -565.568721    3      1      
iter: 112  14:08:47  -5.60  -3.50  -565.568507    2      1      
iter: 113  14:11:34  -6.09  -3.47  -565.566873    2      1      
iter: 114  14:14:22  -6.49  -3.68  -565.567004    2      1      
iter: 115  14:17:10  -6.60  -3.68  -565.566695    2      1      
iter: 116  14:19:57  -6.17  -3.72  -565.568149    2      1      
iter: 117  14:22:43  -5.78  -3.62  -565.567174    2      1      
iter: 118  14:25:30  -5.61  -3.55  -565.570314    2      1      
iter: 119  14:28:15  -5.90  -3.32  -565.566941    2      1      
iter: 120  14:31:02  -6.17  -3.70  -565.566708    2      1      
iter: 121  14:33:52  -6.61  -3.76  -565.567024    2      1      
iter: 122  14:36:38  -6.77  -3.73  -565.566685    2      1      
iter: 123  14:39:25  -6.27  -3.72  -565.567840    2      1      
iter: 124  14:42:11  -5.78  -3.65  -565.569291    2      1      
iter: 125  14:44:57  -5.90  -3.45  -565.567205    2      1      
iter: 126  14:47:43  -6.05  -3.74  -565.567726    2      1      
iter: 127  14:50:29  -6.28  -3.62  -565.566569    2      1      
iter: 128  14:53:15  -6.77  -3.82  -565.566889    2      1      
iter: 129  14:56:01  -6.89  -3.88  -565.566620    2      1      
iter: 130  14:58:49  -6.46  -3.84  -565.567562    2      1      
iter: 131  15:01:35  -6.25  -3.64  -565.566997    2      1      
iter: 132  15:04:22  -6.20  -3.79  -565.567164    2      1      
iter: 133  15:07:07  -6.16  -3.72  -565.567437    2      1      
iter: 134  15:09:53  -6.43  -3.83  -565.566728    2      1      
iter: 135  15:12:40  -6.92  -3.82  -565.566951    2      1      
iter: 136  15:15:26  -7.15  -3.89  -565.566759    2      1      
iter: 137  15:18:12  -6.87  -3.94  -565.566845    2      1      
iter: 138  15:20:57  -6.70  -3.95  -565.567312    2      1      
iter: 139  15:23:44  -6.39  -3.73  -565.566645    2      1      
iter: 140  15:26:31  -6.21  -3.85  -565.567790    2      1      
iter: 141  15:29:17  -6.40  -3.80  -565.566778    2      1      
iter: 142  15:32:01  -6.98  -3.95  -565.566922    2      1      
iter: 143  15:34:41  -7.12  -4.01  -565.566877    2      1      
iter: 144  15:37:20  -7.13  -3.98  -565.566820    2      1      
iter: 145  15:39:59  -7.00  -4.01  -565.567085    2      1      
iter: 146  15:42:37  -6.47  -4.04  -565.566692    2      1      
iter: 147  15:45:15  -6.35  -3.82  -565.567241    2      1      
iter: 148  15:47:53  -6.60  -3.87  -565.566734    2      1      
iter: 149  15:50:32  -6.75  -3.99  -565.566859    2      1      
iter: 150  15:53:11  -6.99  -3.99  -565.566884    2      1      
iter: 151  15:55:50  -7.66  -4.05  -565.566778    2      1      

Converged after 151 iterations.

Dipole moment: (-45.151361, -29.396636, 0.494243) |e|*Ang

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

Kinetic:       +366.460077
Potential:     -483.412146
External:        +0.000000
XC:            -475.248902
Entropy (-ST):   -3.034560
Local:          +28.151474
--------------------------
Free energy:   -567.084058
Extrapolated:  -565.566778

Fermi level: -5.52912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.56339    0.12996
  0   331     -5.53386    0.11374
  0   332     -5.50951    0.10025
  0   333     -5.49490    0.09228

  1   330     -5.60727    0.30489
  1   331     -5.55968    0.25592
  1   332     -5.53692    0.23088
  1   333     -5.52573    0.21846



Forces in eV/Ang:
  0 O    -0.00000    0.00772    1.69907
  1 Mn    0.00000   -0.04292   -2.39317
  2 Mn   -0.00000    0.00440    2.78323
  3 O    -0.92382   -0.00058   -1.01960
  4 O     0.92382   -0.00058   -1.01960
  5 O     0.00000   -0.02341    0.28145
  6 O     0.00000   -0.03561   -0.69600
  7 Mn   -0.00000    0.13792    0.13385
  8 Mn   -0.00000    0.09243   -0.58180
  9 O     0.04481   -0.06921   -0.03901
 10 O    -0.04481   -0.06921   -0.03901
 11 O    -0.00000    0.22630    0.27108
 12 O    -0.00000    0.07052    0.17571
 13 Mn    0.00000   -0.16773   -0.02332
 14 Mn   -0.00000    0.05220   -0.01359
 15 O    -0.03402   -0.01476    0.05772
 16 O     0.03402   -0.01476    0.05772
 17 O     0.00000   -0.00503   -0.14307
 18 O    -0.00000    0.10041    0.10713
 19 Mn    0.00000   -0.05166   -0.04778
 20 Mn    0.00000   -0.10552    0.04908
 21 O    -0.03699    0.03454   -0.08428
 22 O     0.03699    0.03454   -0.08428
 23 O     0.00000   -0.10261    0.06468
 24 O     0.00000   -0.01455    1.66485
 25 Mn   -0.00000    0.02613   -2.51752
 26 Mn    0.00000   -0.00269    2.78557
 27 O    -0.92178   -0.00049   -1.02301
 28 O     0.92178   -0.00049   -1.02301
 29 O    -0.00000    0.02029    0.45280
 30 O    -0.00000    0.04518   -0.68900
 31 Mn    0.00000   -0.00474    0.17535
 32 Mn    0.00000   -0.08808   -0.23506
 33 O     0.07996    0.03350   -0.08708
 34 O    -0.07996    0.03350   -0.08708
 35 O     0.00000   -0.23727    0.23597
 36 O     0.00000   -0.11028   -0.07595
 37 Mn    0.00000   -0.11295    0.07758
 38 Mn    0.00000   -0.00028   -0.02199
 39 O     0.00011    0.01711   -0.03765
 40 O    -0.00011    0.01711   -0.03765
 41 O     0.00000   -0.09418   -0.24221
 42 O     0.00000   -0.00811    0.00690
 43 Mn    0.00000   -0.22821   -0.44380
 44 Mn    0.00000   -0.14718   -2.97745
 45 O    -0.17628    0.29024    0.92726
 46 O     0.17628    0.29024    0.92726
 47 O     0.00000   -0.07797    0.34436
 48 O    -0.00000    0.00294    1.63373
 49 Mn   -0.00000    0.00755   -2.42101
 50 Mn    0.00000   -0.00071    2.74826
 51 O    -0.91826    0.00073   -1.01934
 52 O     0.91826    0.00073   -1.01934
 53 O    -0.00000    0.00947    0.41049
 54 O     0.00000   -0.00574   -0.60765
 55 Mn    0.00000   -0.14166    0.19002
 56 Mn   -0.00000    0.05207    0.07212
 57 O     0.02264    0.04539    0.01115
 58 O    -0.02264    0.04539    0.01115
 59 O    -0.00000    0.03299    0.18661
 60 O     0.00000   -0.03541   -0.11207
 61 Mn   -0.00000    0.30368    0.49074
 62 Mn    0.00000   -0.13634   -0.02865
 63 O    -0.02471    0.00891   -0.07183
 64 O     0.02471    0.00891   -0.07183
 65 O    -0.00000    0.03095   -0.02919
 66 O     0.00000   -0.09399    0.06718
 67 Mn   -0.00000    0.32510   -0.49276
 68 Mn   -0.00000    0.06926    0.14806
 69 O    -0.25319   -0.23088    0.92854
 70 O     0.25319   -0.23088    0.92854
 71 O    -0.00000    0.08067    0.21467
 72 N     0.00000   -4.15671   -2.36033
 73 N     0.00000   -2.64940  -10.09977
 74 O    -0.00000    6.99578   12.50216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.306491   23.381217    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.372765   24.507175    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.226100   25.302193    ( 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  16:12:39  -1.21   +inf  -568.412479    36     1      
iter:   2  16:15:26  -1.40  -2.03  -597.168792    38     1      
iter:   3  16:18:13  -1.44  -1.54  -583.574080    35     1      
iter:   4  16:21:00  -1.51  -1.61  -612.446947    3      1      
iter:   5  16:23:46  -2.02  -1.40  -568.163003    37     1      
iter:   6  16:26:34  -2.17  -2.05  -567.476204    3      1      
iter:   7  16:29:21  -2.38  -2.17  -567.717729    4      1      
iter:   8  16:32:08  -2.55  -2.05  -566.549311    3      1      
iter:   9  16:34:55  -2.15  -2.37  -568.203443    4      1      
iter:  10  16:37:41  -1.89  -2.01  -566.679483    4      1      
iter:  11  16:40:28  -2.56  -2.29  -567.016557    4      1      
iter:  12  16:43:14  -2.49  -2.24  -566.405577    3      1      
iter:  13  16:46:01  -2.67  -2.50  -567.233635    3      1      
iter:  14  16:48:47  -2.99  -2.10  -566.147793    3      1      
iter:  15  16:51:33  -3.22  -2.92  -566.147269    3      1      
iter:  16  16:54:19  -3.33  -2.81  -566.149621    3      1      
iter:  17  16:57:06  -3.26  -2.82  -566.192125    3      1      
iter:  18  16:59:54  -3.35  -2.68  -566.161908    3      1      
iter:  19  17:02:42  -3.35  -2.78  -566.681792    3      1      
iter:  20  17:05:30  -3.38  -2.25  -566.191181    2      1      
iter:  21  17:08:17  -3.61  -2.73  -566.228523    2      1      
iter:  22  17:11:04  -3.92  -2.60  -566.151941    3      1      
iter:  23  17:13:52  -4.12  -2.79  -566.127914    3      1      
iter:  24  17:16:39  -4.27  -2.93  -566.112041    3      1      
iter:  25  17:19:26  -4.13  -3.08  -566.208886    3      1      
iter:  26  17:22:15  -3.85  -2.58  -566.185394    2      1      
iter:  27  17:25:03  -3.73  -2.74  -566.197624    2      1      
iter:  28  17:27:49  -3.83  -2.67  -566.203065    3      1      
iter:  29  17:30:36  -4.00  -2.69  -566.112502    3      1      
iter:  30  17:33:23  -4.54  -3.00  -566.103083    3      1      
iter:  31  17:36:09  -5.04  -3.10  -566.098990    2      1      
iter:  32  17:38:56  -4.51  -3.25  -566.115943    2      1      
iter:  33  17:41:42  -4.33  -3.02  -566.129357    2      1      
iter:  34  17:44:29  -4.18  -2.89  -566.141447    3      1      
iter:  35  17:47:16  -4.09  -2.81  -566.128597    3      1      
iter:  36  17:49:54  -4.24  -2.93  -566.132263    3      1      
iter:  37  17:52:38  -4.77  -2.82  -566.094093    2      1      
iter:  38  17:55:25  -4.97  -3.47  -566.094624    2      1      
iter:  39  17:58:12  -5.13  -3.37  -566.096733    2      1      
iter:  40  18:01:00  -4.60  -3.24  -566.116565    3      1      
iter:  41  18:03:46  -4.42  -3.03  -566.108976    2      1      
iter:  42  18:06:33  -4.21  -3.02  -566.185374    2      1      
iter:  43  18:09:20  -4.52  -2.65  -566.095307    2      1      
iter:  44  18:12:07  -4.84  -3.32  -566.094519    2      1      
iter:  45  18:14:54  -5.35  -3.39  -566.093766    2      1      
iter:  46  18:17:41  -5.32  -3.43  -566.093215    2      1      
iter:  47  18:20:27  -5.05  -3.31  -566.099538    3      1      
iter:  48  18:23:14  -4.40  -3.23  -566.182217    3      1      
iter:  49  18:26:01  -4.51  -2.68  -566.097257    2      1      
iter:  50  18:28:48  -4.77  -3.29  -566.100187    2      1      
iter:  51  18:31:36  -5.12  -3.14  -566.090936    2      1      
iter:  52  18:34:23  -5.55  -3.58  -566.091990    2      1      
iter:  53  18:37:09  -5.87  -3.67  -566.090988    2      1      
iter:  54  18:39:55  -5.12  -3.56  -566.109140    2      1      
iter:  55  18:42:42  -5.02  -3.02  -566.093831    2      1      
iter:  56  18:45:28  -5.05  -3.37  -566.100912    3      1      
iter:  57  18:48:15  -5.07  -3.14  -566.093960    2      1      
iter:  58  18:51:02  -5.27  -3.55  -566.090990    2      1      
iter:  59  18:53:48  -5.95  -3.50  -566.090977    2      1      
iter:  60  18:56:34  -5.89  -3.75  -566.091480    2      1      
iter:  61  18:59:20  -5.66  -3.51  -566.091593    2      1      
iter:  62  19:02:07  -5.55  -3.64  -566.095007    2      1      
iter:  63  19:04:55  -5.34  -3.27  -566.091680    2      1      
iter:  64  19:07:42  -5.16  -3.53  -566.096648    3      1      
iter:  65  19:10:30  -5.44  -3.37  -566.090888    3      1      
iter:  66  19:13:17  -6.06  -3.67  -566.091100    2      1      
iter:  67  19:16:04  -5.99  -3.79  -566.090632    2      1      
iter:  68  19:18:51  -5.98  -3.74  -566.091624    2      1      
iter:  69  19:21:39  -5.92  -3.54  -566.091728    2      1      
iter:  70  19:24:28  -5.46  -3.70  -566.091014    2      1      
iter:  71  19:27:16  -5.37  -3.47  -566.093263    3      1      
iter:  72  19:30:02  -5.68  -3.48  -566.090614    2      1      
iter:  73  19:32:49  -5.79  -3.72  -566.091986    2      1      
iter:  74  19:35:38  -5.97  -3.57  -566.091116    2      1      
iter:  75  19:38:25  -6.50  -3.79  -566.090645    2      1      
iter:  76  19:41:12  -6.04  -3.89  -566.092005    2      1      
iter:  77  19:43:52  -5.61  -3.74  -566.091655    3      1      
iter:  78  19:46:32  -5.75  -3.46  -566.091217    3      1      
iter:  79  19:49:12  -5.73  -3.78  -566.092243    2      1      
iter:  80  19:51:51  -5.87  -3.42  -566.090119    2      1      
iter:  81  19:54:30  -6.36  -3.91  -566.090374    2      1      
iter:  82  19:57:09  -6.67  -4.06  -566.090029    2      1      
iter:  83  19:59:48  -6.06  -3.99  -566.092104    2      1      
iter:  84  20:02:28  -6.16  -3.63  -566.090381    2      1      
iter:  85  20:05:07  -5.89  -3.94  -566.093134    2      1      
iter:  86  20:07:46  -5.98  -3.43  -566.091152    2      1      
iter:  87  20:10:24  -6.17  -3.89  -566.090311    2      1      
iter:  88  20:13:04  -6.74  -4.12  -566.090527    2      1      
iter:  89  20:15:43  -6.49  -4.25  -566.090140    2      1      
iter:  90  20:18:22  -6.67  -3.86  -566.090473    2      1      
iter:  91  20:21:01  -6.34  -4.15  -566.091044    2      1      
iter:  92  20:23:40  -6.51  -3.63  -566.090212    2      1      
iter:  93  20:26:18  -6.35  -3.96  -566.090697    2      1      
iter:  94  20:28:57  -6.58  -4.10  -566.090313    2      1      
iter:  95  20:31:37  -6.39  -4.17  -566.091402    2      1      
iter:  96  20:34:16  -6.51  -3.84  -566.090277    2      1      
iter:  97  20:36:55  -6.61  -4.21  -566.090591    2      1      
iter:  98  20:39:33  -7.09  -3.90  -566.090478    2      1      
iter:  99  20:42:13  -6.70  -4.14  -566.090197    2      1      
iter: 100  20:44:52  -6.64  -4.13  -566.090455    2      1      
iter: 101  20:47:30  -6.55  -4.09  -566.090021    2      1      
iter: 102  20:50:09  -6.48  -3.92  -566.090601    2      1      
iter: 103  20:52:48  -6.60  -4.21  -566.090641    2      1      
iter: 104  20:55:28  -7.04  -4.05  -566.090400    2      1      
iter: 105  20:58:07  -7.02  -4.22  -566.090565    2      1      
iter: 106  21:00:46  -6.95  -4.30  -566.090416    2      1      
iter: 107  21:03:25  -7.09  -4.19  -566.090745    2      1      
iter: 108  21:06:04  -6.70  -4.15  -566.090133    2      1      
iter: 109  21:08:43  -6.75  -4.15  -566.090091    2      1      
iter: 110  21:11:22  -6.80  -4.24  -566.090402    2      1      
iter: 111  21:14:01  -7.04  -4.20  -566.090257    2      1      
iter: 112  21:16:40  -7.00  -4.35  -566.090461    2      1      
iter: 113  21:19:19  -7.33  -4.19  -566.090195    2      1      
iter: 114  21:21:58  -6.75  -4.37  -566.090882    2      1      
iter: 115  21:24:37  -6.91  -4.10  -566.090392    2      1      
iter: 116  21:27:16  -6.86  -4.45  -566.090393    2      1      
iter: 117  21:29:55  -7.13  -4.11  -566.090436    2      1      
iter: 118  21:32:34  -7.20  -4.48  -566.090321    2      1      
iter: 119  21:35:13  -7.64  -4.38  -566.090453    2      1      

Converged after 119 iterations.

Dipole moment: (-45.151934, -29.402472, 0.333335) |e|*Ang

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

Kinetic:       +360.538919
Potential:     -479.460632
External:        +0.000000
XC:            -473.955087
Entropy (-ST):   -3.034347
Local:          +28.303520
--------------------------
Free energy:   -567.607626
Extrapolated:  -566.090453

Fermi level: -5.69341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.72780    0.13003
  0   331     -5.69758    0.11343
  0   332     -5.67300    0.09982
  0   333     -5.65909    0.09223

  1   330     -5.77109    0.30445
  1   331     -5.72446    0.25645
  1   332     -5.70177    0.23152
  1   333     -5.69003    0.21847



Forces in eV/Ang:
  0 O    -0.00000    0.00539    1.70941
  1 Mn    0.00000   -0.04546   -2.39763
  2 Mn   -0.00000    0.00243    2.77430
  3 O    -0.92161   -0.00219   -1.01718
  4 O     0.92161   -0.00219   -1.01718
  5 O     0.00000   -0.02475    0.27982
  6 O     0.00000   -0.03650   -0.69777
  7 Mn   -0.00000    0.13646    0.13200
  8 Mn   -0.00000    0.09103   -0.58280
  9 O     0.04324   -0.06993   -0.03849
 10 O    -0.04324   -0.06993   -0.03849
 11 O    -0.00000    0.22595    0.27122
 12 O    -0.00000    0.07046    0.17689
 13 Mn    0.00000   -0.16735   -0.02079
 14 Mn   -0.00000    0.05159   -0.01252
 15 O    -0.03450   -0.01391    0.05845
 16 O     0.03450   -0.01391    0.05845
 17 O     0.00000   -0.00631   -0.14216
 18 O    -0.00000    0.09785    0.10910
 19 Mn    0.00000   -0.05532   -0.04373
 20 Mn    0.00000   -0.08985    0.01848
 21 O    -0.03476    0.03789   -0.06868
 22 O     0.03476    0.03789   -0.06868
 23 O     0.00000   -0.10767    0.06959
 24 O     0.00000   -0.01180    1.67518
 25 Mn   -0.00000    0.02623   -2.51765
 26 Mn    0.00000   -0.00053    2.77683
 27 O    -0.91966   -0.00033   -1.02067
 28 O     0.91966   -0.00033   -1.02067
 29 O    -0.00000    0.02175    0.45132
 30 O    -0.00000    0.04605   -0.69087
 31 Mn    0.00000   -0.00463    0.17266
 32 Mn    0.00000   -0.08671   -0.23510
 33 O     0.07827    0.03359   -0.08650
 34 O    -0.07827    0.03359   -0.08650
 35 O     0.00000   -0.23695    0.23575
 36 O     0.00000   -0.11191   -0.07462
 37 Mn    0.00000   -0.11295    0.07785
 38 Mn    0.00000    0.00035   -0.02103
 39 O    -0.00096    0.01716   -0.03635
 40 O     0.00096    0.01716   -0.03635
 41 O     0.00000   -0.09660   -0.22813
 42 O     0.00000   -0.00753    0.00771
 43 Mn    0.00000   -0.21330   -0.43180
 44 Mn    0.00000   -0.13870   -2.96117
 45 O    -0.17385    0.28923    0.92650
 46 O     0.17385    0.28923    0.92650
 47 O     0.00000   -0.07593    0.32691
 48 O    -0.00000    0.00249    1.64339
 49 Mn   -0.00000    0.00996   -2.42623
 50 Mn    0.00000   -0.00092    2.74013
 51 O    -0.91604    0.00217   -1.01692
 52 O     0.91604    0.00217   -1.01692
 53 O    -0.00000    0.00911    0.40959
 54 O     0.00000   -0.00573   -0.61133
 55 Mn    0.00000   -0.14030    0.18813
 56 Mn   -0.00000    0.05237    0.07177
 57 O     0.02114    0.04600    0.01156
 58 O    -0.02114    0.04600    0.01156
 59 O    -0.00000    0.03302    0.18791
 60 O     0.00000   -0.03440   -0.11083
 61 Mn   -0.00000    0.30525    0.49119
 62 Mn    0.00000   -0.13646   -0.02556
 63 O    -0.02486    0.00792   -0.07104
 64 O     0.02486    0.00792   -0.07104
 65 O    -0.00000    0.03211   -0.03020
 66 O     0.00000   -0.09162    0.06815
 67 Mn   -0.00000    0.31165   -0.47100
 68 Mn   -0.00000    0.05077    0.14349
 69 O    -0.25313   -0.23074    0.92480
 70 O     0.25313   -0.23074    0.92480
 71 O    -0.00000    0.08491    0.20317
 72 N     0.00000   -4.00150   -4.16280
 73 N    -0.00000    2.79264   -2.20258
 74 O    -0.00000    1.37828    6.44938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.287943   23.345778    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.388833   24.508402    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.255368   25.303343    ( 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  21:41:44  -1.64   +inf  -576.584273    36     1      
iter:   2  21:44:31  +0.01  -1.69  -1048.835397    35     1      
iter:   3  21:47:17  -1.36  -0.91  -646.718574    37     1      
iter:   4  21:50:04  -1.08  -1.35  -594.018469    4      1      
iter:   5  21:52:50  -0.96  -1.58  -569.861673    33     1      
iter:   6  21:55:36  -0.79  -1.88  -571.000550    37     1      
iter:   7  21:58:23  -0.98  -1.85  -566.554467    2      1      
iter:   8  22:01:08  -1.05  -2.36  -568.313830    3      1      
iter:   9  22:03:55  -1.29  -1.96  -566.885084    3      1      
iter:  10  22:06:42  -1.63  -2.30  -567.657158    3      1      
iter:  11  22:09:28  -2.11  -2.13  -568.896912    4      1      
iter:  12  22:12:14  -1.65  -2.04  -566.845892    3      1      
iter:  13  22:15:00  -2.18  -2.30  -566.314091    3      1      
iter:  14  22:17:47  -2.38  -2.82  -566.361241    3      1      
iter:  15  22:20:33  -2.52  -2.73  -566.326863    2      1      
iter:  16  22:23:19  -2.84  -2.84  -566.376643    3      1      
iter:  17  22:26:05  -2.88  -2.79  -566.379572    3      1      
iter:  18  22:28:49  -2.86  -2.68  -566.366843    3      1      
iter:  19  22:31:36  -3.24  -2.77  -566.339289    3      1      
iter:  20  22:34:23  -3.28  -2.83  -566.320258    2      1      
iter:  21  22:37:10  -3.54  -2.99  -566.327997    3      1      
iter:  22  22:39:57  -3.41  -2.91  -566.340374    3      1      
iter:  23  22:42:43  -3.38  -2.84  -566.580524    3      1      
iter:  24  22:45:30  -3.54  -2.41  -566.330979    3      1      
iter:  25  22:48:16  -3.94  -2.93  -566.309336    3      1      
iter:  26  22:51:02  -4.07  -3.14  -566.321143    3      1      
iter:  27  22:53:48  -4.16  -2.96  -566.314315    3      1      
iter:  28  22:56:34  -4.17  -3.06  -566.312254    2      1      
iter:  29  22:59:19  -4.14  -3.08  -566.329676    2      1      
iter:  30  23:02:05  -3.52  -2.97  -566.435288    3      1      
iter:  31  23:04:51  -3.85  -2.64  -566.340377    3      1      
iter:  32  23:07:38  -4.14  -2.80  -566.327359    3      1      
iter:  33  23:10:24  -4.43  -2.96  -566.305454    3      1      
iter:  34  23:13:10  -4.75  -3.16  -566.302867    2      1      
iter:  35  23:15:56  -4.89  -3.20  -566.302650    2      1      
iter:  36  23:18:43  -4.75  -3.22  -566.305798    2      1      
iter:  37  23:21:26  -3.48  -3.18  -567.458667    3      1      
iter:  38  23:24:12  -3.72  -2.11  -566.298984    3      1      
iter:  39  23:26:58  -4.21  -3.46  -566.303549    3      1      
iter:  40  23:29:45  -4.53  -3.29  -566.297033    3      1      
iter:  41  23:32:31  -5.05  -3.46  -566.296298    2      1      
iter:  42  23:35:17  -5.31  -3.81  -566.296136    2      1      
iter:  43  23:38:04  -5.56  -3.76  -566.295724    2      1      
iter:  44  23:40:50  -5.61  -3.93  -566.295887    2      1      
iter:  45  23:43:36  -5.74  -3.88  -566.296105    2      1      
iter:  46  23:46:22  -5.67  -3.83  -566.297627    2      1      
iter:  47  23:49:07  -5.61  -3.63  -566.295470    2      1      
iter:  48  23:51:54  -5.82  -3.75  -566.295987    2      1      
iter:  49  23:54:40  -6.10  -3.94  -566.295830    2      1      
iter:  50  23:57:26  -6.22  -3.90  -566.295889    2      1      
iter:  51  00:00:12  -6.43  -4.02  -566.295533    2      1      
iter:  52  00:02:59  -6.31  -4.21  -566.296226    2      1      
iter:  53  00:05:46  -6.07  -3.73  -566.296799    2      1      
iter:  54  00:08:33  -6.14  -3.85  -566.295595    2      1      
iter:  55  00:11:20  -6.14  -3.96  -566.296173    2      1      
iter:  56  00:14:04  -6.48  -3.89  -566.295563    2      1      
iter:  57  00:16:51  -6.73  -4.11  -566.295854    2      1      
iter:  58  00:19:38  -7.06  -4.17  -566.295807    2      1      
iter:  59  00:22:25  -6.81  -4.24  -566.295577    2      1      
iter:  60  00:25:12  -6.72  -4.06  -566.296123    2      1      
iter:  61  00:27:57  -6.40  -4.07  -566.295737    2      1      
iter:  62  00:30:44  -6.50  -4.00  -566.296140    2      1      
iter:  63  00:33:31  -6.53  -4.04  -566.295743    2      1      
iter:  64  00:36:18  -6.81  -4.03  -566.295704    2      1      
iter:  65  00:39:04  -7.01  -4.12  -566.295973    2      1      
iter:  66  00:41:49  -7.08  -4.18  -566.295564    2      1      
iter:  67  00:44:34  -7.03  -4.34  -566.295819    2      1      
iter:  68  00:47:21  -7.05  -4.29  -566.295622    2      1      
iter:  69  00:50:06  -6.65  -4.26  -566.296077    2      1      
iter:  70  00:52:52  -6.77  -3.93  -566.295961    2      1      
iter:  71  00:55:37  -6.80  -4.18  -566.295524    2      1      
iter:  72  00:58:23  -7.03  -4.14  -566.295890    2      1      
iter:  73  01:01:09  -7.49  -4.25  -566.295704    2      1      

Converged after 73 iterations.

Dipole moment: (-45.152803, -29.378867, 0.325026) |e|*Ang

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

Kinetic:       +353.593905
Potential:     -474.149603
External:        +0.000000
XC:            -472.517668
Entropy (-ST):   -3.036019
Local:          +28.295672
--------------------------
Free energy:   -567.813714
Extrapolated:  -566.295704

Fermi level: -5.70135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.73614    0.13025
  0   331     -5.70540    0.11336
  0   332     -5.68089    0.09979
  0   333     -5.66692    0.09217

  1   330     -5.77920    0.30461
  1   331     -5.73219    0.25623
  1   332     -5.70976    0.23156
  1   333     -5.69807    0.21859



Forces in eV/Ang:
  0 O    -0.00000    0.00530    1.71152
  1 Mn    0.00000   -0.04543   -2.39332
  2 Mn   -0.00000    0.00236    2.77395
  3 O    -0.92193   -0.00211   -1.01607
  4 O     0.92193   -0.00211   -1.01607
  5 O     0.00000   -0.02481    0.28122
  6 O     0.00000   -0.03633   -0.69573
  7 Mn   -0.00000    0.13681    0.13159
  8 Mn   -0.00000    0.09144   -0.58247
  9 O     0.04334   -0.06984   -0.03793
 10 O    -0.04334   -0.06984   -0.03793
 11 O    -0.00000    0.22612    0.26985
 12 O    -0.00000    0.06992    0.17487
 13 Mn    0.00000   -0.16669   -0.02360
 14 Mn   -0.00000    0.05256   -0.01248
 15 O    -0.03440   -0.01390    0.05788
 16 O     0.03440   -0.01390    0.05788
 17 O     0.00000   -0.00249   -0.14614
 18 O    -0.00000    0.09813    0.10850
 19 Mn    0.00000   -0.05221   -0.02821
 20 Mn    0.00000   -0.10085    0.03490
 21 O    -0.02867    0.02975   -0.09155
 22 O     0.02867    0.02975   -0.09155
 23 O     0.00000   -0.10649    0.05155
 24 O     0.00000   -0.01176    1.67716
 25 Mn   -0.00000    0.02646   -2.51330
 26 Mn    0.00000   -0.00051    2.77644
 27 O    -0.91996   -0.00038   -1.01954
 28 O     0.91996   -0.00038   -1.01954
 29 O    -0.00000    0.02181    0.45277
 30 O    -0.00000    0.04582   -0.68878
 31 Mn    0.00000   -0.00465    0.17281
 32 Mn    0.00000   -0.08703   -0.23495
 33 O     0.07839    0.03356   -0.08596
 34 O    -0.07839    0.03356   -0.08596
 35 O     0.00000   -0.23716    0.23451
 36 O     0.00000   -0.11196   -0.07531
 37 Mn    0.00000   -0.11370    0.08298
 38 Mn    0.00000   -0.00089   -0.02144
 39 O    -0.00107    0.01720   -0.03650
 40 O     0.00107    0.01720   -0.03650
 41 O     0.00000   -0.09838   -0.22320
 42 O     0.00000   -0.00757    0.00642
 43 Mn    0.00000   -0.21610   -0.42098
 44 Mn    0.00000   -0.14573   -2.93558
 45 O    -0.17383    0.29381    0.92054
 46 O     0.17383    0.29381    0.92054
 47 O     0.00000   -0.07510    0.31805
 48 O    -0.00000    0.00251    1.64533
 49 Mn   -0.00000    0.00963   -2.42173
 50 Mn    0.00000   -0.00086    2.73973
 51 O    -0.91634    0.00214   -1.01582
 52 O     0.91634    0.00214   -1.01582
 53 O    -0.00000    0.00922    0.41107
 54 O     0.00000   -0.00570   -0.60923
 55 Mn    0.00000   -0.14052    0.18781
 56 Mn   -0.00000    0.05235    0.07222
 57 O     0.02120    0.04591    0.01210
 58 O    -0.02120    0.04591    0.01210
 59 O    -0.00000    0.03296    0.18686
 60 O     0.00000   -0.03559   -0.11079
 61 Mn   -0.00000    0.30617    0.48970
 62 Mn    0.00000   -0.13610   -0.02581
 63 O    -0.02475    0.00790   -0.07145
 64 O     0.02475    0.00790   -0.07145
 65 O    -0.00000    0.03131   -0.03199
 66 O     0.00000   -0.09234    0.06884
 67 Mn   -0.00000    0.31118   -0.46271
 68 Mn   -0.00000    0.06231    0.15109
 69 O    -0.25556   -0.23512    0.92173
 70 O     0.25556   -0.23512    0.92173
 71 O    -0.00000    0.08391    0.18490
 72 N     0.00000   -3.10778    0.40004
 73 N    -0.00000    2.56124   -5.15086
 74 O    -0.00000    0.67322    5.00261

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.264055   23.338179    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.417633   24.480643    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.288536   25.293941    ( 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  -1.92   +inf  -566.689865    3      1      
iter:   2  01:18:15  -2.16  -2.62  -579.417013    3      1      
iter:   3  01:21:02  -2.45  -1.68  -567.574600    3      1      
iter:   4  01:23:49  -2.83  -2.16  -566.629479    3      1      
iter:   5  01:26:35  -3.08  -2.72  -566.590852    3      1      
iter:   6  01:29:22  -3.35  -2.82  -566.591472    3      1      
iter:   7  01:32:09  -3.73  -2.78  -566.562710    3      1      
iter:   8  01:34:55  -3.82  -3.02  -566.611443    3      1      
iter:   9  01:37:42  -3.34  -2.74  -566.543508    2      1      
iter:  10  01:40:29  -3.62  -3.14  -566.814452    3      1      
iter:  11  01:43:17  -3.68  -2.40  -566.539326    3      1      
iter:  12  01:46:04  -4.16  -3.34  -566.539146    3      1      
iter:  13  01:48:50  -4.26  -3.31  -566.542979    2      1      
iter:  14  01:51:35  -4.22  -3.17  -566.546840    3      1      
iter:  15  01:54:20  -4.26  -3.11  -566.559435    3      1      
iter:  16  01:57:06  -4.16  -3.02  -566.582276    3      1      
iter:  17  01:59:52  -4.09  -2.78  -566.571128    3      1      
iter:  18  02:02:38  -4.36  -2.86  -566.555620    3      1      
iter:  19  02:05:24  -4.47  -3.06  -566.541867    2      1      
iter:  20  02:08:10  -4.96  -3.35  -566.537086    3      1      
iter:  21  02:10:55  -4.92  -3.42  -566.536210    2      1      
iter:  22  02:13:39  -5.12  -3.44  -566.540090    3      1      
iter:  23  02:16:25  -4.64  -3.23  -566.572359    3      1      
iter:  24  02:19:12  -4.76  -2.91  -566.539857    2      1      
iter:  25  02:21:58  -4.89  -3.21  -566.536578    2      1      
iter:  26  02:24:43  -5.46  -3.47  -566.534415    2      1      
iter:  27  02:27:29  -5.56  -3.74  -566.535264    2      1      
iter:  28  02:30:15  -6.02  -3.71  -566.534251    2      1      
iter:  29  02:33:01  -5.45  -3.67  -566.535866    2      1      
iter:  30  02:35:48  -5.39  -3.38  -566.538147    3      1      
iter:  31  02:38:34  -5.41  -3.41  -566.536425    2      1      
iter:  32  02:41:19  -5.76  -3.47  -566.534535    2      1      
iter:  33  02:44:04  -5.66  -3.81  -566.534252    2      1      
iter:  34  02:46:50  -6.04  -3.69  -566.534222    2      1      
iter:  35  02:49:36  -6.05  -4.01  -566.535585    2      1      
iter:  36  02:52:22  -5.82  -3.71  -566.534348    2      1      
iter:  37  02:55:08  -5.80  -3.57  -566.534960    2      1      
iter:  38  02:57:53  -5.93  -3.55  -566.533854    2      1      
iter:  39  03:00:39  -5.76  -3.89  -566.535610    2      1      
iter:  40  03:03:24  -5.74  -3.56  -566.533887    2      1      
iter:  41  03:06:10  -6.18  -4.04  -566.533408    2      1      
iter:  42  03:08:56  -5.90  -3.76  -566.535957    3      1      
iter:  43  03:11:42  -6.00  -3.57  -566.534729    2      1      
iter:  44  03:14:28  -6.14  -3.73  -566.534418    2      1      
iter:  45  03:17:15  -6.18  -3.99  -566.534395    2      1      
iter:  46  03:20:01  -5.79  -3.68  -566.534587    2      1      
iter:  47  03:22:47  -6.13  -3.74  -566.535129    2      1      
iter:  48  03:25:33  -5.96  -3.85  -566.534726    2      1      
iter:  49  03:28:17  -6.20  -3.58  -566.533940    2      1      
iter:  50  03:31:03  -6.39  -3.93  -566.533757    2      1      
iter:  51  03:33:50  -6.79  -4.04  -566.534202    2      1      
iter:  52  03:36:36  -6.17  -3.92  -566.534412    2      1      
iter:  53  03:39:22  -6.27  -3.71  -566.533536    2      1      
iter:  54  03:42:08  -6.10  -4.03  -566.534875    2      1      
iter:  55  03:44:55  -6.33  -3.78  -566.534162    2      1      
iter:  56  03:47:41  -6.55  -4.04  -566.534087    2      1      
iter:  57  03:50:27  -7.08  -4.18  -566.533818    2      1      
iter:  58  03:53:13  -6.71  -4.26  -566.534238    2      1      
iter:  59  03:55:59  -6.82  -3.88  -566.534006    2      1      
iter:  60  03:58:47  -6.72  -4.39  -566.533918    2      1      
iter:  61  04:01:34  -6.70  -4.20  -566.533873    2      1      
iter:  62  04:04:20  -6.60  -4.21  -566.534044    2      1      
iter:  63  04:07:05  -6.72  -4.12  -566.534003    2      1      
iter:  64  04:09:51  -6.73  -4.30  -566.534269    2      1      
iter:  65  04:12:37  -6.84  -3.82  -566.533842    2      1      
iter:  66  04:15:22  -7.32  -4.61  -566.533997    2      1      
iter:  67  04:18:08  -7.30  -4.44  -566.533833    2      1      
iter:  68  04:20:54  -6.88  -4.49  -566.533806    2      1      
iter:  69  04:23:40  -6.76  -4.13  -566.533906    2      1      
iter:  70  04:26:26  -6.57  -4.33  -566.534605    2      1      
iter:  71  04:29:12  -6.61  -3.72  -566.533984    2      1      
iter:  72  04:31:59  -7.12  -4.45  -566.533765    2      1      
iter:  73  04:34:45  -7.49  -4.46  -566.533926    2      1      

Converged after 73 iterations.

Dipole moment: (-45.151979, -29.399469, 0.335839) |e|*Ang

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

Kinetic:       +353.100543
Potential:     -473.897961
External:        +0.000000
XC:            -472.511676
Entropy (-ST):   -3.034076
Local:          +28.292206
--------------------------
Free energy:   -568.050964
Extrapolated:  -566.533926

Fermi level: -5.69046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.72496    0.13009
  0   331     -5.69472    0.11347
  0   332     -5.67038    0.09999
  0   333     -5.65619    0.09225

  1   330     -5.76831    0.30460
  1   331     -5.72139    0.25631
  1   332     -5.69881    0.23150
  1   333     -5.68719    0.21858



Forces in eV/Ang:
  0 O    -0.00000    0.00527    1.70936
  1 Mn    0.00000   -0.04526   -2.39546
  2 Mn   -0.00000    0.00232    2.77533
  3 O    -0.92190   -0.00217   -1.01666
  4 O     0.92190   -0.00217   -1.01666
  5 O     0.00000   -0.02478    0.28080
  6 O     0.00000   -0.03646   -0.69623
  7 Mn   -0.00000    0.13658    0.13215
  8 Mn   -0.00000    0.09091   -0.58246
  9 O     0.04330   -0.06987   -0.03820
 10 O    -0.04330   -0.06987   -0.03820
 11 O    -0.00000    0.22605    0.27100
 12 O    -0.00000    0.07097    0.17706
 13 Mn    0.00000   -0.17022   -0.02238
 14 Mn   -0.00000    0.05178   -0.01325
 15 O    -0.03418   -0.01381    0.05845
 16 O     0.03418   -0.01381    0.05845
 17 O     0.00000   -0.00129   -0.15043
 18 O    -0.00000    0.09827    0.10972
 19 Mn    0.00000   -0.06113   -0.04686
 20 Mn    0.00000   -0.09660    0.00395
 21 O    -0.02758    0.03016   -0.08725
 22 O     0.02758    0.03016   -0.08725
 23 O     0.00000   -0.10538    0.07196
 24 O     0.00000   -0.01178    1.67521
 25 Mn   -0.00000    0.02611   -2.51537
 26 Mn    0.00000   -0.00047    2.77781
 27 O    -0.91993   -0.00038   -1.02014
 28 O     0.91993   -0.00038   -1.02014
 29 O    -0.00000    0.02177    0.45224
 30 O    -0.00000    0.04599   -0.68928
 31 Mn    0.00000   -0.00459    0.17307
 32 Mn    0.00000   -0.08659   -0.23487
 33 O     0.07834    0.03361   -0.08616
 34 O    -0.07834    0.03361   -0.08616
 35 O     0.00000   -0.23712    0.23556
 36 O     0.00000   -0.11287   -0.07462
 37 Mn    0.00000   -0.11454    0.08290
 38 Mn    0.00000    0.00039   -0.02155
 39 O    -0.00109    0.01720   -0.03599
 40 O     0.00109    0.01720   -0.03599
 41 O     0.00000   -0.09944   -0.22462
 42 O     0.00000   -0.00870    0.00802
 43 Mn    0.00000   -0.20914   -0.43622
 44 Mn    0.00000   -0.12263   -2.96429
 45 O    -0.17288    0.28684    0.93253
 46 O     0.17288    0.28684    0.93253
 47 O     0.00000   -0.07665    0.32826
 48 O    -0.00000    0.00260    1.64347
 49 Mn   -0.00000    0.00982   -2.42389
 50 Mn    0.00000   -0.00085    2.74118
 51 O    -0.91634    0.00221   -1.01641
 52 O     0.91634    0.00221   -1.01641
 53 O    -0.00000    0.00918    0.41033
 54 O     0.00000   -0.00571   -0.60984
 55 Mn    0.00000   -0.14040    0.18825
 56 Mn   -0.00000    0.05235    0.07235
 57 O     0.02119    0.04596    0.01189
 58 O    -0.02119    0.04596    0.01189
 59 O    -0.00000    0.03300    0.18778
 60 O     0.00000   -0.03563   -0.11141
 61 Mn   -0.00000    0.30959    0.49194
 62 Mn    0.00000   -0.13649   -0.02545
 63 O    -0.02456    0.00779   -0.07087
 64 O     0.02456    0.00779   -0.07087
 65 O    -0.00000    0.03191   -0.03238
 66 O     0.00000   -0.09239    0.06867
 67 Mn   -0.00000    0.31310   -0.46939
 68 Mn   -0.00000    0.05365    0.14663
 69 O    -0.25402   -0.23249    0.92416
 70 O     0.25402   -0.23249    0.92416
 71 O    -0.00000    0.08446    0.19812
 72 N     0.00000   -2.89837   -0.21984
 73 N    -0.00000    3.25673   -3.27003
 74 O     0.00000   -0.23441    3.60747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.239014   23.331854    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.449089   24.455935    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.320689   25.278507    ( 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  05:53:01  -1.97   +inf  -566.787229    3      1      
iter:   2  05:55:49  -2.35  -2.72  -573.813616    3      1      
iter:   3  05:58:36  -2.65  -1.78  -567.468203    3      1      
iter:   4  06:01:24  -3.00  -2.32  -566.762386    3      1      
iter:   5  06:04:12  -3.35  -2.85  -566.731752    3      1      
iter:   6  06:06:58  -3.62  -3.14  -566.721447    3      1      
iter:   7  06:09:46  -3.90  -3.24  -566.728530    3      1      
iter:   8  06:12:33  -4.04  -3.26  -566.788327    2      1      
iter:   9  06:15:19  -3.76  -2.71  -566.732478    2      1      
iter:  10  06:18:07  -3.93  -3.00  -566.783055    3      1      
iter:  11  06:20:54  -4.04  -2.80  -566.729641    3      1      
iter:  12  06:23:41  -4.31  -3.04  -566.727786    3      1      
iter:  13  06:26:28  -4.44  -3.12  -566.720293    2      1      
iter:  14  06:29:14  -4.66  -3.18  -566.734086    2      1      
iter:  15  06:32:00  -4.83  -3.01  -566.716296    2      1      
iter:  16  06:34:45  -4.97  -3.65  -566.716489    2      1      
iter:  17  06:37:31  -4.82  -3.40  -566.721464    3      1      
iter:  18  06:40:17  -4.74  -3.23  -566.719509    2      1      
iter:  19  06:43:04  -4.80  -3.26  -566.722867    3      1      
iter:  20  06:45:50  -4.71  -3.26  -566.751493    2      1      
iter:  21  06:48:37  -4.91  -2.88  -566.714346    3      1      
iter:  22  06:51:24  -5.63  -3.57  -566.714937    2      1      
iter:  23  06:54:08  -5.51  -3.77  -566.715268    2      1      
iter:  24  06:56:54  -5.25  -3.62  -566.717407    2      1      
iter:  25  06:59:39  -5.10  -3.44  -566.719595    2      1      
iter:  26  07:02:25  -4.80  -3.20  -566.742135    2      1      
iter:  27  07:05:11  -4.80  -2.91  -566.718673    3      1      
iter:  28  07:07:56  -5.45  -3.43  -566.714421    2      1      
iter:  29  07:10:42  -5.79  -3.79  -566.714355    2      1      
iter:  30  07:13:27  -5.80  -3.69  -566.715397    2      1      
iter:  31  07:16:12  -5.51  -3.52  -566.718600    3      1      
iter:  32  07:18:56  -5.29  -3.37  -566.721135    2      1      
iter:  33  07:21:42  -5.13  -3.25  -566.715108    3      1      
iter:  34  07:24:27  -5.23  -3.36  -566.715789    3      1      
iter:  35  07:27:12  -5.48  -3.57  -566.715759    2      1      
iter:  36  07:29:57  -5.75  -3.62  -566.714695    2      1      
iter:  37  07:32:43  -5.93  -3.63  -566.714165    2      1      
iter:  38  07:35:27  -6.19  -3.62  -566.713737    2      1      
iter:  39  07:38:13  -5.60  -3.72  -566.718141    3      1      
iter:  40  07:40:59  -5.39  -3.46  -566.715640    2      1      
iter:  41  07:43:45  -5.42  -3.48  -566.715498    2      1      
iter:  42  07:46:31  -5.60  -3.47  -566.715206    2      1      
iter:  43  07:49:16  -5.90  -3.57  -566.714792    2      1      
iter:  44  07:52:02  -6.50  -3.75  -566.714429    2      1      
iter:  45  07:54:47  -6.05  -3.98  -566.713371    2      1      
iter:  46  07:57:32  -5.93  -3.71  -566.714794    2      1      
iter:  47  08:00:18  -5.83  -3.66  -566.715750    2      1      
iter:  48  08:03:05  -5.81  -3.57  -566.714156    2      1      
iter:  49  08:05:50  -5.82  -3.75  -566.714665    2      1      
iter:  50  08:08:36  -6.24  -3.65  -566.713571    2      1      
iter:  51  08:11:22  -6.30  -3.90  -566.714535    2      1      
iter:  52  08:14:07  -6.54  -3.97  -566.713759    2      1      
iter:  53  08:16:52  -6.54  -4.00  -566.714058    2      1      
iter:  54  08:19:39  -6.39  -3.81  -566.714187    2      1      
iter:  55  08:22:25  -5.88  -3.98  -566.714621    2      1      
iter:  56  08:25:11  -6.03  -3.82  -566.714471    2      1      
iter:  57  08:27:57  -6.15  -3.92  -566.713280    2      1      
iter:  58  08:30:42  -6.47  -3.90  -566.714147    2      1      
iter:  59  08:33:27  -6.78  -3.90  -566.713840    2      1      
iter:  60  08:36:13  -7.12  -4.20  -566.713726    2      1      
iter:  61  08:38:59  -6.55  -4.33  -566.714051    2      1      
iter:  62  08:41:44  -6.19  -4.04  -566.713947    2      1      
iter:  63  08:44:30  -5.97  -3.78  -566.715686    2      1      
iter:  64  08:47:16  -5.96  -3.73  -566.713807    2      1      
iter:  65  08:50:02  -6.18  -3.74  -566.713932    2      1      
iter:  66  08:52:48  -6.73  -3.89  -566.713736    2      1      
iter:  67  08:55:35  -7.35  -4.26  -566.713726    2      1      
iter:  68  08:58:22  -6.53  -4.14  -566.714236    2      1      
iter:  69  09:01:07  -6.42  -3.86  -566.713468    2      1      
iter:  70  09:03:53  -6.29  -3.96  -566.714685    2      1      
iter:  71  09:06:39  -6.22  -3.98  -566.714185    2      1      
iter:  72  09:09:26  -6.35  -3.85  -566.713755    2      1      
iter:  73  09:12:12  -7.07  -4.20  -566.713810    2      1      
iter:  74  09:14:59  -7.06  -4.16  -566.713703    2      1      
iter:  75  09:17:33  -7.37  -4.18  -566.713826    2      1      
iter:  76  09:20:20  -7.37  -4.51  -566.713559    2      1      
iter:  77  09:23:07  -6.77  -4.46  -566.714044    2      1      
iter:  78  09:25:54  -6.46  -4.12  -566.713938    2      1      
iter:  79  09:28:41  -6.64  -4.13  -566.713895    2      1      
iter:  80  09:31:26  -6.94  -4.10  -566.713980    2      1      
iter:  81  09:34:13  -7.33  -4.14  -566.713657    2      1      
iter:  82  09:36:59  -7.94  -4.72  -566.713805    2      1      

Converged after 82 iterations.

Dipole moment: (-45.151453, -29.418002, 0.352833) |e|*Ang

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

Kinetic:       +353.050959
Potential:     -473.964348
External:        +0.000000
XC:            -472.581624
Entropy (-ST):   -3.033081
Local:          +28.297748
--------------------------
Free energy:   -568.230345
Extrapolated:  -566.713805

Fermi level: -5.67307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.70727    0.12993
  0   331     -5.67738    0.11350
  0   332     -5.65296    0.09997
  0   333     -5.63887    0.09229

  1   330     -5.75080    0.30448
  1   331     -5.70418    0.25651
  1   332     -5.68151    0.23159
  1   333     -5.66984    0.21862



Forces in eV/Ang:
  0 O    -0.00000    0.00512    1.70891
  1 Mn    0.00000   -0.04524   -2.39414
  2 Mn   -0.00000    0.00212    2.77553
  3 O    -0.92182   -0.00216   -1.01693
  4 O     0.92182   -0.00216   -1.01693
  5 O     0.00000   -0.02490    0.28066
  6 O     0.00000   -0.03658   -0.69647
  7 Mn   -0.00000    0.13641    0.13222
  8 Mn   -0.00000    0.09022   -0.58239
  9 O     0.04312   -0.07008   -0.03799
 10 O    -0.04312   -0.07008   -0.03799
 11 O    -0.00000    0.22580    0.27140
 12 O    -0.00000    0.07159    0.17844
 13 Mn    0.00000   -0.17176   -0.02130
 14 Mn   -0.00000    0.05127   -0.01294
 15 O    -0.03413   -0.01440    0.05850
 16 O     0.03413   -0.01440    0.05850
 17 O     0.00000   -0.00055   -0.15435
 18 O    -0.00000    0.09838    0.11052
 19 Mn    0.00000   -0.06792   -0.05512
 20 Mn    0.00000   -0.09812   -0.01901
 21 O    -0.02614    0.03021   -0.08756
 22 O     0.02614    0.03021   -0.08756
 23 O     0.00000   -0.10503    0.08448
 24 O     0.00000   -0.01170    1.67492
 25 Mn   -0.00000    0.02591   -2.51368
 26 Mn    0.00000   -0.00039    2.77798
 27 O    -0.91991   -0.00047   -1.02046
 28 O     0.91991   -0.00047   -1.02046
 29 O    -0.00000    0.02180    0.45202
 30 O    -0.00000    0.04603   -0.68949
 31 Mn    0.00000   -0.00472    0.17291
 32 Mn    0.00000   -0.08614   -0.23467
 33 O     0.07812    0.03355   -0.08601
 34 O    -0.07812    0.03355   -0.08601
 35 O     0.00000   -0.23700    0.23589
 36 O     0.00000   -0.11329   -0.07482
 37 Mn    0.00000   -0.11411    0.08345
 38 Mn    0.00000    0.00072   -0.02138
 39 O    -0.00116    0.01685   -0.03601
 40 O     0.00116    0.01685   -0.03601
 41 O     0.00000   -0.09955   -0.22416
 42 O     0.00000   -0.00956    0.00934
 43 Mn    0.00000   -0.20540   -0.44583
 44 Mn    0.00000   -0.10415   -2.98644
 45 O    -0.17301    0.28063    0.94144
 46 O     0.17301    0.28063    0.94144
 47 O     0.00000   -0.07745    0.33288
 48 O    -0.00000    0.00271    1.64307
 49 Mn   -0.00000    0.01001   -2.42249
 50 Mn    0.00000   -0.00074    2.74138
 51 O    -0.91627    0.00229   -1.01670
 52 O     0.91627    0.00229   -1.01670
 53 O    -0.00000    0.00926    0.41028
 54 O     0.00000   -0.00566   -0.61001
 55 Mn    0.00000   -0.14012    0.18830
 56 Mn   -0.00000    0.05241    0.07257
 57 O     0.02099    0.04625    0.01209
 58 O    -0.02099    0.04625    0.01209
 59 O    -0.00000    0.03312    0.18812
 60 O     0.00000   -0.03557   -0.11201
 61 Mn   -0.00000    0.31018    0.49426
 62 Mn    0.00000   -0.13577   -0.02481
 63 O    -0.02463    0.00841   -0.07094
 64 O     0.02463    0.00841   -0.07094
 65 O    -0.00000    0.03212   -0.03249
 66 O     0.00000   -0.09161    0.06880
 67 Mn   -0.00000    0.31581   -0.47324
 68 Mn   -0.00000    0.05078    0.14315
 69 O    -0.25319   -0.23023    0.92535
 70 O     0.25319   -0.23023    0.92535
 71 O    -0.00000    0.08512    0.20420
 72 N     0.00000   -2.69560   -0.60375
 73 N    -0.00000    3.49082   -1.99968
 74 O     0.00000   -0.66886    2.75552

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.212910   23.325304    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.480767   24.433830    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.355919   25.259564    ( 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  -1.94   +inf  -567.080011    3      1      
iter:   2  10:07:01  -1.97  -2.48  -598.813560    35     1      
iter:   3  10:09:48  -2.34  -1.51  -568.387006    3      1      
iter:   4  10:12:35  -2.69  -2.13  -567.084559    3      1      
iter:   5  10:15:21  -3.13  -2.48  -566.903565    3      1      
iter:   6  10:18:08  -3.42  -2.88  -566.863535    3      1      
iter:   7  10:20:54  -3.76  -3.34  -566.864238    3      1      
iter:   8  10:23:39  -3.99  -3.44  -566.893354    3      1      
iter:   9  10:26:25  -3.93  -2.89  -566.879925    3      1      
iter:  10  10:29:11  -4.20  -2.99  -566.898053    3      1      
iter:  11  10:31:58  -4.14  -2.88  -566.874321    2      1      
iter:  12  10:34:45  -4.55  -3.04  -566.869734    3      1      
iter:  13  10:37:31  -4.87  -3.16  -566.863289    2      1      
iter:  14  10:40:17  -4.94  -3.43  -566.861263    2      1      
iter:  15  10:43:02  -5.00  -3.46  -566.864616    3      1      
iter:  16  10:45:48  -4.87  -3.36  -566.873416    3      1      
iter:  17  10:48:34  -4.81  -3.03  -566.868067    3      1      
iter:  18  10:51:20  -4.63  -3.22  -566.879667    2      1      
iter:  19  10:54:06  -4.82  -2.98  -566.860202    3      1      
iter:  20  10:56:51  -5.18  -3.46  -566.860977    2      1      
iter:  21  10:59:36  -5.57  -3.52  -566.859052    2      1      
iter:  22  11:02:21  -5.25  -3.61  -566.865633    3      1      
iter:  23  11:05:05  -5.31  -3.30  -566.859741    2      1      
iter:  24  11:07:50  -5.06  -3.50  -566.872649    3      1      
iter:  25  11:10:35  -5.07  -3.07  -566.862747    2      1      
iter:  26  11:13:20  -5.19  -3.47  -566.860596    2      1      
iter:  27  11:16:04  -5.59  -3.51  -566.860542    2      1      
iter:  28  11:18:49  -5.54  -3.57  -566.858898    2      1      
iter:  29  11:21:34  -5.68  -3.49  -566.859806    3      1      
iter:  30  11:24:19  -5.56  -3.66  -566.861964    2      1      
iter:  31  11:27:05  -5.51  -3.37  -566.859527    2      1      
iter:  32  11:29:49  -5.40  -3.66  -566.861122    2      1      
iter:  33  11:32:35  -5.54  -3.55  -566.860417    2      1      
iter:  34  11:35:20  -5.55  -3.45  -566.862725    3      1      
iter:  35  11:38:06  -5.62  -3.47  -566.858599    2      1      
iter:  36  11:40:51  -5.92  -3.76  -566.859068    2      1      
iter:  37  11:43:37  -5.94  -3.70  -566.859229    2      1      
iter:  38  11:46:22  -5.68  -3.80  -566.859228    2      1      
iter:  39  11:49:08  -5.52  -3.69  -566.862113    2      1      
iter:  40  11:51:54  -5.53  -3.39  -566.859281    2      1      
iter:  41  11:54:41  -5.49  -3.48  -566.860534    3      1      
iter:  42  11:57:26  -5.88  -3.59  -566.859497    2      1      
iter:  43  12:00:10  -6.07  -3.94  -566.859153    2      1      
iter:  44  12:02:56  -6.03  -3.83  -566.859342    2      1      
iter:  45  12:05:42  -5.68  -3.84  -566.861518    2      1      
iter:  46  12:08:28  -5.77  -3.36  -566.861465    3      1      
iter:  47  12:11:14  -5.56  -3.59  -566.859413    2      1      
iter:  48  12:14:00  -5.82  -3.54  -566.858314    2      1      
iter:  49  12:16:47  -6.02  -3.92  -566.858768    2      1      
iter:  50  12:19:33  -6.21  -3.83  -566.858622    2      1      
iter:  51  12:22:19  -5.94  -3.86  -566.860577    2      1      
iter:  52  12:25:05  -6.19  -3.51  -566.858384    2      1      
iter:  53  12:27:50  -5.85  -3.83  -566.860693    2      1      
iter:  54  12:30:35  -6.01  -3.65  -566.859239    2      1      
iter:  55  12:33:20  -6.11  -3.97  -566.859131    2      1      
iter:  56  12:36:06  -6.31  -3.85  -566.858881    2      1      
iter:  57  12:38:53  -6.20  -3.87  -566.858848    2      1      
iter:  58  12:41:39  -6.55  -3.71  -566.858957    2      1      
iter:  59  12:44:24  -6.33  -4.08  -566.858375    2      1      
iter:  60  12:47:09  -6.47  -3.97  -566.858411    2      1      
iter:  61  12:49:56  -6.36  -4.10  -566.858850    2      1      
iter:  62  12:52:41  -6.42  -3.92  -566.858846    2      1      
iter:  63  12:55:28  -6.33  -3.88  -566.859566    2      1      
iter:  64  12:58:14  -6.58  -3.83  -566.858369    2      1      
iter:  65  13:00:58  -6.84  -4.32  -566.858767    2      1      
iter:  66  13:03:44  -6.92  -4.29  -566.858629    2      1      
iter:  67  13:06:29  -6.72  -4.19  -566.858641    2      1      
iter:  68  13:09:15  -6.58  -4.09  -566.858587    2      1      
iter:  69  13:12:01  -6.45  -3.98  -566.858249    2      1      
iter:  70  13:14:46  -6.49  -3.91  -566.858881    2      1      
iter:  71  13:17:32  -6.74  -4.23  -566.858595    2      1      
iter:  72  13:20:18  -6.73  -4.14  -566.858689    2      1      
iter:  73  13:23:04  -6.94  -4.12  -566.858690    2      1      
iter:  74  13:25:50  -6.63  -4.29  -566.858836    2      1      
iter:  75  13:28:35  -6.68  -4.09  -566.859217    2      1      
iter:  76  13:31:21  -6.48  -4.05  -566.858237    2      1      
iter:  77  13:34:06  -6.64  -4.06  -566.858755    2      1      
iter:  78  13:36:52  -6.49  -3.98  -566.858646    2      1      
iter:  79  13:39:37  -6.88  -3.91  -566.858505    2      1      
iter:  80  13:42:23  -6.65  -4.31  -566.858466    2      1      
iter:  81  13:45:09  -7.02  -4.15  -566.858278    2      1      
iter:  82  13:47:54  -6.63  -4.27  -566.859202    2      1      
iter:  83  13:50:41  -6.90  -4.00  -566.858602    2      1      
iter:  84  13:53:27  -6.59  -4.11  -566.859188    2      1      
iter:  85  13:56:11  -6.91  -3.83  -566.858598    2      1      
iter:  86  13:58:57  -6.91  -4.41  -566.858686    2      1      
iter:  87  14:01:43  -7.32  -4.28  -566.858687    2      1      
iter:  88  14:04:27  -7.01  -4.56  -566.858349    2      1      
iter:  89  14:07:07  -7.35  -4.18  -566.858592    2      1      
iter:  90  14:09:46  -6.88  -4.37  -566.858590    2      1      
iter:  91  14:12:25  -7.06  -3.92  -566.858536    2      1      
iter:  92  14:15:04  -7.31  -4.58  -566.858512    2      1      
iter:  93  14:17:42  -7.68  -4.50  -566.858470    2      1      

Converged after 93 iterations.

Dipole moment: (-45.151177, -29.435117, 0.366054) |e|*Ang

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

Kinetic:       +352.536089
Potential:     -473.652504
External:        +0.000000
XC:            -472.527089
Entropy (-ST):   -3.032883
Local:          +28.301476
--------------------------
Free energy:   -568.374911
Extrapolated:  -566.858470

Fermi level: -5.65970

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.69363    0.12978
  0   331     -5.66419    0.11360
  0   332     -5.64004    0.10022
  0   333     -5.62566    0.09238

  1   330     -5.73751    0.30456
  1   331     -5.69059    0.25627
  1   332     -5.66801    0.23144
  1   333     -5.65645    0.21861



Forces in eV/Ang:
  0 O    -0.00000    0.00446    1.70855
  1 Mn    0.00000   -0.04571   -2.39361
  2 Mn   -0.00000    0.00156    2.77624
  3 O    -0.92224   -0.00260   -1.01685
  4 O     0.92224   -0.00260   -1.01685
  5 O     0.00000   -0.02530    0.28078
  6 O     0.00000   -0.03654   -0.69602
  7 Mn   -0.00000    0.13651    0.13228
  8 Mn   -0.00000    0.09019   -0.58251
  9 O     0.04339   -0.07012   -0.03811
 10 O    -0.04339   -0.07012   -0.03811
 11 O    -0.00000    0.22588    0.27093
 12 O    -0.00000    0.07240    0.17887
 13 Mn    0.00000   -0.17323   -0.02071
 14 Mn   -0.00000    0.05119   -0.01400
 15 O    -0.03416   -0.01452    0.05780
 16 O     0.03416   -0.01452    0.05780
 17 O    -0.00000    0.00030   -0.16064
 18 O    -0.00000    0.09884    0.11111
 19 Mn    0.00000   -0.07303   -0.06614
 20 Mn    0.00000   -0.09745   -0.03139
 21 O    -0.02425    0.03019   -0.09243
 22 O     0.02425    0.03019   -0.09243
 23 O     0.00000   -0.10346    0.09227
 24 O     0.00000   -0.01106    1.67464
 25 Mn   -0.00000    0.02579   -2.51212
 26 Mn    0.00000    0.00012    2.77868
 27 O    -0.92033   -0.00053   -1.02038
 28 O     0.92033   -0.00053   -1.02038
 29 O    -0.00000    0.02217    0.45208
 30 O    -0.00000    0.04600   -0.68898
 31 Mn    0.00000   -0.00468    0.17313
 32 Mn    0.00000   -0.08613   -0.23478
 33 O     0.07841    0.03363   -0.08602
 34 O    -0.07841    0.03363   -0.08602
 35 O     0.00000   -0.23699    0.23541
 36 O     0.00000   -0.11356   -0.07546
 37 Mn    0.00000   -0.11366    0.08394
 38 Mn    0.00000    0.00079   -0.02187
 39 O    -0.00116    0.01697   -0.03654
 40 O     0.00116    0.01697   -0.03654
 41 O     0.00000   -0.09946   -0.22466
 42 O     0.00000   -0.01042    0.00974
 43 Mn    0.00000   -0.20193   -0.45471
 44 Mn    0.00000   -0.09107   -3.00104
 45 O    -0.17355    0.27659    0.94721
 46 O     0.17355    0.27659    0.94721
 47 O     0.00000   -0.07844    0.33548
 48 O    -0.00000    0.00277    1.64277
 49 Mn   -0.00000    0.01059   -2.42194
 50 Mn    0.00000   -0.00070    2.74225
 51 O    -0.91669    0.00278   -1.01661
 52 O     0.91669    0.00278   -1.01661
 53 O    -0.00000    0.00928    0.41025
 54 O     0.00000   -0.00566   -0.60990
 55 Mn    0.00000   -0.14025    0.18840
 56 Mn   -0.00000    0.05224    0.07255
 57 O     0.02128    0.04624    0.01204
 58 O    -0.02128    0.04624    0.01204
 59 O    -0.00000    0.03303    0.18760
 60 O     0.00000   -0.03580   -0.11285
 61 Mn   -0.00000    0.31056    0.49552
 62 Mn    0.00000   -0.13573   -0.02512
 63 O    -0.02457    0.00839   -0.07153
 64 O     0.02457    0.00839   -0.07153
 65 O    -0.00000    0.03201   -0.03463
 66 O     0.00000   -0.09199    0.06864
 67 Mn   -0.00000    0.31827   -0.47911
 68 Mn   -0.00000    0.04694    0.14412
 69 O    -0.25256   -0.22993    0.92525
 70 O     0.25256   -0.22993    0.92525
 71 O    -0.00000    0.08446    0.20589
 72 N     0.00000   -2.40926   -0.51773
 73 N    -0.00000    3.49114   -1.42830
 74 O     0.00000   -0.91984    2.11295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.187527   23.320150    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.512404   24.414119    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.390071   25.238740    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:24:01  -1.98   +inf  -566.986365    3      1      
iter:   2  14:26:47  -2.65  -3.13  -567.252438    2      1      
iter:   3  14:29:32  -3.02  -2.42  -567.197591    3      1      
iter:   4  14:32:19  -3.35  -2.52  -566.985179    2      1      
iter:   5  14:35:05  -3.65  -3.30  -566.988807    2      1      
iter:   6  14:37:51  -3.91  -3.10  -566.986984    3      1      
iter:   7  14:40:38  -4.16  -3.25  -566.983147    2      1      
iter:   8  14:43:23  -4.22  -3.41  -566.988802    3      1      
iter:   9  14:46:08  -4.41  -3.25  -566.988663    3      1      
iter:  10  14:48:53  -4.16  -3.20  -567.142170    3      1      
iter:  11  14:51:39  -4.07  -2.55  -567.027051    2      1      
iter:  12  14:54:23  -4.22  -2.87  -566.991703    3      1      
iter:  13  14:57:09  -4.75  -3.14  -566.984348    2      1      
iter:  14  14:59:55  -5.26  -3.39  -566.981694    2      1      
iter:  15  15:02:40  -5.38  -3.44  -566.981461    2      1      
iter:  16  15:05:26  -4.84  -3.61  -567.003716    2      1      
iter:  17  15:08:12  -4.97  -3.00  -566.986023    2      1      
iter:  18  15:10:58  -4.74  -3.32  -566.992030    2      1      
iter:  19  15:13:44  -4.69  -3.09  -566.987093    2      1      
iter:  20  15:16:30  -5.00  -3.17  -566.982021    3      1      
iter:  21  15:19:15  -5.48  -3.46  -566.979672    2      1      
iter:  22  15:22:00  -5.82  -3.88  -566.980198    2      1      
iter:  23  15:24:46  -6.05  -3.65  -566.979581    2      1      
iter:  24  15:27:31  -5.54  -3.89  -566.984350    3      1      
iter:  25  15:30:17  -5.30  -3.36  -566.982875    2      1      
iter:  26  15:33:04  -5.25  -3.48  -566.982112    2      1      
iter:  27  15:35:49  -5.27  -3.38  -566.980787    2      1      
iter:  28  15:38:34  -5.43  -3.51  -566.981167    2      1      
iter:  29  15:41:19  -5.64  -3.65  -566.979990    2      1      
iter:  30  15:44:04  -5.98  -3.74  -566.979145    2      1      
iter:  31  15:46:49  -6.10  -3.76  -566.979339    2      1      
iter:  32  15:49:35  -5.69  -3.81  -566.982824    2      1      
iter:  33  15:52:21  -5.57  -3.45  -566.980729    2      1      
iter:  34  15:55:08  -5.85  -3.64  -566.979480    2      1      
iter:  35  15:57:53  -5.62  -3.86  -566.980341    2      1      
iter:  36  16:00:39  -5.89  -3.71  -566.980758    2      1      
iter:  37  16:03:24  -6.34  -3.73  -566.979609    2      1      
iter:  38  16:06:09  -6.27  -4.15  -566.979693    2      1      
iter:  39  16:08:56  -6.33  -3.70  -566.979426    2      1      
iter:  40  16:11:41  -6.78  -4.16  -566.979625    2      1      
iter:  41  16:14:27  -6.30  -4.03  -566.979376    2      1      
iter:  42  16:17:13  -6.17  -4.01  -566.979253    2      1      
iter:  43  16:19:53  -6.47  -3.88  -566.979241    2      1      
iter:  44  16:22:31  -6.38  -4.29  -566.980337    2      1      
iter:  45  16:25:05  -6.45  -3.79  -566.979476    2      1      
iter:  46  16:27:44  -7.03  -4.06  -566.979224    2      1      
iter:  47  16:30:26  -7.21  -4.48  -566.979358    2      1      
iter:  48  16:33:09  -6.64  -4.25  -566.979642    2      1      
iter:  49  16:35:51  -6.76  -4.21  -566.979289    2      1      
iter:  50  16:38:33  -6.53  -4.24  -566.979058    2      1      
iter:  51  16:41:16  -6.37  -3.93  -566.979686    2      1      
iter:  52  16:43:58  -6.63  -3.87  -566.979480    2      1      
iter:  53  16:46:41  -7.18  -4.31  -566.979357    2      1      
iter:  54  16:49:20  -6.97  -4.37  -566.979293    2      1      
iter:  55  16:51:56  -6.94  -4.29  -566.979480    2      1      
iter:  56  16:54:32  -7.01  -4.30  -566.979787    2      1      
iter:  57  16:57:06  -6.65  -4.16  -566.979446    2      1      
iter:  58  16:59:41  -6.48  -3.97  -566.979209    2      1      
iter:  59  17:02:16  -6.78  -3.97  -566.979318    2      1      
iter:  60  17:04:50  -6.95  -4.16  -566.979387    2      1      
iter:  61  17:07:25  -7.01  -4.34  -566.979201    2      1      
iter:  62  17:10:00  -7.68  -4.47  -566.979151    2      1      

Converged after 62 iterations.

Dipole moment: (-45.150967, -29.452341, 0.380304) |e|*Ang

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

Kinetic:       +351.903240
Potential:     -473.227982
External:        +0.000000
XC:            -472.445560
Entropy (-ST):   -3.032851
Local:          +28.307576
--------------------------
Free energy:   -568.495577
Extrapolated:  -566.979151

Fermi level: -5.64479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.67851    0.12967
  0   331     -5.64927    0.11360
  0   332     -5.62500    0.10015
  0   333     -5.61079    0.09241

  1   330     -5.72252    0.30449
  1   331     -5.67569    0.25629
  1   332     -5.65318    0.23154
  1   333     -5.64156    0.21863



Forces in eV/Ang:
  0 O    -0.00000    0.00366    1.70903
  1 Mn    0.00000   -0.04643   -2.38985
  2 Mn   -0.00000    0.00078    2.77691
  3 O    -0.92227   -0.00303   -1.01624
  4 O     0.92227   -0.00303   -1.01624
  5 O     0.00000   -0.02584    0.28200
  6 O     0.00000   -0.03658   -0.69438
  7 Mn   -0.00000    0.13640    0.13276
  8 Mn   -0.00000    0.08974   -0.58201
  9 O     0.04341   -0.07032   -0.03740
 10 O    -0.04341   -0.07032   -0.03740
 11 O    -0.00000    0.22576    0.27114
 12 O    -0.00000    0.07285    0.17984
 13 Mn    0.00000   -0.17314   -0.02040
 14 Mn   -0.00000    0.05111   -0.01368
 15 O    -0.03404   -0.01509    0.05772
 16 O     0.03404   -0.01509    0.05772
 17 O    -0.00000    0.00046   -0.16535
 18 O    -0.00000    0.09879    0.11085
 19 Mn    0.00000   -0.07665   -0.06815
 20 Mn    0.00000   -0.09941   -0.04274
 21 O    -0.02280    0.03029   -0.09653
 22 O     0.02280    0.03029   -0.09653
 23 O     0.00000   -0.10296    0.09642
 24 O     0.00000   -0.01028    1.67525
 25 Mn   -0.00000    0.02579   -2.50668
 26 Mn   -0.00000    0.00082    2.77934
 27 O    -0.92042   -0.00056   -1.01980
 28 O     0.92042   -0.00056   -1.01980
 29 O    -0.00000    0.02261    0.45325
 30 O    -0.00000    0.04598   -0.68731
 31 Mn    0.00000   -0.00474    0.17363
 32 Mn    0.00000   -0.08587   -0.23418
 33 O     0.07837    0.03363   -0.08521
 34 O    -0.07837    0.03363   -0.08521
 35 O     0.00000   -0.23691    0.23563
 36 O     0.00000   -0.11343   -0.07560
 37 Mn    0.00000   -0.11249    0.08509
 38 Mn    0.00000    0.00043   -0.02172
 39 O    -0.00125    0.01678   -0.03665
 40 O     0.00125    0.01678   -0.03665
 41 O     0.00000   -0.09884   -0.22581
 42 O     0.00000   -0.01088    0.00966
 43 Mn    0.00000   -0.20091   -0.45963
 44 Mn    0.00000   -0.08078   -3.01452
 45 O    -0.17426    0.27145    0.95269
 46 O     0.17426    0.27145    0.95269
 47 O     0.00000   -0.07900    0.33767
 48 O    -0.00000    0.00284    1.64298
 49 Mn   -0.00000    0.01133   -2.41806
 50 Mn    0.00000   -0.00064    2.74311
 51 O    -0.91673    0.00323   -1.01602
 52 O     0.91673    0.00323   -1.01602
 53 O    -0.00000    0.00937    0.41167
 54 O     0.00000   -0.00563   -0.60875
 55 Mn    0.00000   -0.14006    0.18889
 56 Mn   -0.00000    0.05215    0.07314
 57 O     0.02128    0.04647    0.01279
 58 O    -0.02128    0.04647    0.01279
 59 O    -0.00000    0.03305    0.18766
 60 O     0.00000   -0.03579   -0.11275
 61 Mn   -0.00000    0.30841    0.49669
 62 Mn    0.00000   -0.13481   -0.02480
 63 O    -0.02453    0.00897   -0.07168
 64 O     0.02453    0.00897   -0.07168
 65 O    -0.00000    0.03194   -0.03493
 66 O     0.00000   -0.09153    0.06858
 67 Mn   -0.00000    0.32053   -0.48089
 68 Mn   -0.00000    0.04667    0.14400
 69 O    -0.25190   -0.22818    0.92539
 70 O     0.25190   -0.22818    0.92539
 71 O    -0.00000    0.08476    0.20594
 72 N     0.00000   -2.19422   -0.14868
 73 N    -0.00000    3.32301   -1.38030
 74 O     0.00000   -1.03648    1.75292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.161631   23.320816    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.545809   24.392796    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.422684   25.215580    ( 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  -1.95   +inf  -567.452037    3      1      
iter:   2  19:07:51  -1.99  -2.41  -579.972729    30     1      
iter:   3  19:10:34  -2.38  -1.70  -569.215434    38     1      
iter:   4  19:13:18  -2.84  -2.00  -567.437072    4      1      
iter:   5  19:16:01  -3.15  -2.42  -567.135055    3      1      
iter:   6  19:18:44  -3.46  -2.94  -567.104585    3      1      
iter:   7  19:21:26  -3.62  -3.17  -567.113285    3      1      
iter:   8  19:24:09  -4.06  -3.10  -567.100020    3      1      
iter:   9  19:26:51  -4.35  -3.50  -567.111110    2      1      
iter:  10  19:29:34  -4.32  -3.05  -567.098643    2      1      
iter:  11  19:32:17  -4.36  -3.34  -567.118272    3      1      
iter:  12  19:35:01  -4.15  -3.02  -567.107232    3      1      
iter:  13  19:37:44  -4.24  -3.09  -567.116854    3      1      
iter:  14  19:40:27  -4.52  -3.08  -567.109332    3      1      
iter:  15  19:43:10  -4.81  -3.04  -567.099627    3      1      
iter:  16  19:45:53  -5.18  -3.43  -567.097944    2      1      
iter:  17  19:48:36  -5.51  -3.47  -567.095539    2      1      
iter:  18  19:51:17  -5.66  -3.61  -567.098157    2      1      
iter:  19  19:53:59  -5.54  -3.45  -567.097012    2      1      
iter:  20  19:56:42  -4.45  -3.54  -567.191668    3      1      
iter:  21  19:59:25  -4.68  -2.67  -567.098253    3      1      
iter:  22  20:02:07  -4.93  -3.57  -567.095810    2      1      
iter:  23  20:04:50  -5.28  -3.64  -567.098191    2      1      
iter:  24  20:07:33  -5.85  -3.63  -567.096136    2      1      
iter:  25  20:10:15  -6.29  -3.80  -567.095909    2      1      
iter:  26  20:12:58  -5.80  -4.22  -567.097756    2      1      
iter:  27  20:15:41  -6.00  -3.43  -567.096045    2      1      
iter:  28  20:18:24  -5.65  -3.94  -567.098187    2      1      
iter:  29  20:21:07  -5.52  -3.68  -567.096545    3      1      
iter:  30  20:23:50  -5.65  -3.58  -567.097394    2      1      
iter:  31  20:26:32  -5.97  -3.60  -567.096057    2      1      
iter:  32  20:29:15  -6.49  -4.10  -567.096476    2      1      
iter:  33  20:31:58  -6.77  -3.91  -567.096085    2      1      
iter:  34  20:34:41  -6.36  -4.22  -567.095790    2      1      
iter:  35  20:37:24  -6.12  -3.86  -567.097228    2      1      
iter:  36  20:40:06  -5.96  -3.81  -567.096835    2      1      
iter:  37  20:42:49  -5.85  -3.62  -567.096139    2      1      
iter:  38  20:45:33  -6.21  -3.95  -567.096384    2      1      
iter:  39  20:48:16  -6.41  -3.80  -567.095757    2      1      
iter:  40  20:51:00  -6.72  -4.25  -567.096234    2      1      
iter:  41  20:53:43  -6.93  -4.09  -567.095755    2      1      
iter:  42  20:56:26  -6.52  -4.15  -567.096611    2      1      
iter:  43  20:59:10  -6.15  -3.80  -567.096438    2      1      
iter:  44  21:01:53  -6.37  -4.03  -567.096263    2      1      
iter:  45  21:04:37  -6.32  -4.00  -567.096424    2      1      
iter:  46  21:07:20  -6.52  -4.06  -567.095801    2      1      
iter:  47  21:10:03  -6.95  -4.01  -567.096123    2      1      
iter:  48  21:12:47  -7.17  -4.24  -567.095927    2      1      
iter:  49  21:15:31  -6.84  -4.21  -567.095904    2      1      
iter:  50  21:18:14  -7.03  -4.29  -567.096072    2      1      
iter:  51  21:20:56  -6.42  -4.36  -567.095963    2      1      
iter:  52  21:23:39  -6.19  -3.91  -567.097299    2      1      
iter:  53  21:26:22  -6.37  -3.78  -567.095842    2      1      
iter:  54  21:29:06  -7.06  -4.14  -567.095954    2      1      
iter:  55  21:31:49  -7.39  -4.52  -567.095957    2      1      
iter:  56  21:34:32  -7.98  -4.69  -567.095899    2      1      

Converged after 56 iterations.

Dipole moment: (-45.150808, -29.472685, 0.394684) |e|*Ang

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

Kinetic:       +351.986573
Potential:     -473.345343
External:        +0.000000
XC:            -472.527317
Entropy (-ST):   -3.032478
Local:          +28.306427
--------------------------
Free energy:   -568.612138
Extrapolated:  -567.095899

Fermi level: -5.63039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.66401    0.12961
  0   331     -5.63479    0.11356
  0   332     -5.61068    0.10019
  0   333     -5.59642    0.09242

  1   330     -5.70796    0.30433
  1   331     -5.66137    0.25637
  1   332     -5.63896    0.23174
  1   333     -5.62711    0.21857



Forces in eV/Ang:
  0 O    -0.00000    0.00614    1.70783
  1 Mn    0.00000   -0.04438   -2.39039
  2 Mn   -0.00000    0.00288    2.77640
  3 O    -0.92149   -0.00173   -1.01661
  4 O     0.92149   -0.00173   -1.01661
  5 O     0.00000   -0.02430    0.28049
  6 O     0.00000   -0.03632   -0.69550
  7 Mn   -0.00000    0.13684    0.13235
  8 Mn   -0.00000    0.09070   -0.58210
  9 O     0.04333   -0.06993   -0.03759
 10 O    -0.04333   -0.06993   -0.03759
 11 O    -0.00000    0.22592    0.27192
 12 O    -0.00000    0.07326    0.18062
 13 Mn    0.00000   -0.17397   -0.01895
 14 Mn   -0.00000    0.05087   -0.01365
 15 O    -0.03402   -0.01508    0.05772
 16 O     0.03402   -0.01508    0.05772
 17 O    -0.00000    0.00067   -0.16963
 18 O    -0.00000    0.09925    0.11118
 19 Mn    0.00000   -0.07975   -0.07266
 20 Mn    0.00000   -0.09860   -0.05514
 21 O    -0.02168    0.03195   -0.09929
 22 O     0.02168    0.03195   -0.09929
 23 O     0.00000   -0.10100    0.10042
 24 O     0.00000   -0.01244    1.67402
 25 Mn   -0.00000    0.02590   -2.51172
 26 Mn    0.00000   -0.00096    2.77892
 27 O    -0.91951   -0.00033   -1.02009
 28 O     0.91951   -0.00033   -1.02009
 29 O    -0.00000    0.02139    0.45154
 30 O    -0.00000    0.04581   -0.68863
 31 Mn    0.00000   -0.00448    0.17331
 32 Mn    0.00000   -0.08652   -0.23420
 33 O     0.07834    0.03379   -0.08560
 34 O    -0.07834    0.03379   -0.08560
 35 O     0.00000   -0.23694    0.23632
 36 O     0.00000   -0.11388   -0.07555
 37 Mn    0.00000   -0.11136    0.08590
 38 Mn    0.00000    0.00073   -0.02132
 39 O    -0.00112    0.01692   -0.03665
 40 O     0.00112    0.01692   -0.03665
 41 O     0.00000   -0.09898   -0.21845
 42 O     0.00000   -0.01150    0.01016
 43 Mn    0.00000   -0.19930   -0.46346
 44 Mn    0.00000   -0.06944   -3.02132
 45 O    -0.17722    0.27010    0.95848
 46 O     0.17722    0.27010    0.95848
 47 O     0.00000   -0.07967    0.34064
 48 O    -0.00000    0.00249    1.64235
 49 Mn   -0.00000    0.00922   -2.41921
 50 Mn    0.00000   -0.00095    2.74206
 51 O    -0.91595    0.00173   -1.01636
 52 O     0.91595    0.00173   -1.01636
 53 O    -0.00000    0.00904    0.40988
 54 O     0.00000   -0.00570   -0.60842
 55 Mn    0.00000   -0.14083    0.18859
 56 Mn   -0.00000    0.05193    0.07314
 57 O     0.02121    0.04590    0.01258
 58 O    -0.02121    0.04590    0.01258
 59 O    -0.00000    0.03298    0.18855
 60 O     0.00000   -0.03600   -0.11241
 61 Mn   -0.00000    0.30868    0.49825
 62 Mn    0.00000   -0.13522   -0.02443
 63 O    -0.02445    0.00890   -0.07159
 64 O     0.02445    0.00890   -0.07159
 65 O    -0.00000    0.03186   -0.03582
 66 O     0.00000   -0.09192    0.06826
 67 Mn   -0.00000    0.32225   -0.48125
 68 Mn   -0.00000    0.04315    0.14462
 69 O    -0.25255   -0.23062    0.92518
 70 O     0.25255   -0.23062    0.92518
 71 O    -0.00000    0.08344    0.20639
 72 N     0.00000   -1.88582   -0.07811
 73 N    -0.00000    2.99488   -1.09554
 74 O     0.00000   -0.92542    1.45821

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.135834   23.324069    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.579858   24.371805    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.454527   25.193078    ( 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  23:36:43  -1.94   +inf  -567.331661    2      1      
iter:   2  23:39:27  -2.12  -2.62  -585.033626    4      1      
iter:   3  23:42:12  -2.51  -1.59  -567.848020    3      1      
iter:   4  23:44:57  -2.94  -2.26  -567.335399    4      1      
iter:   5  23:47:42  -3.34  -2.64  -567.225385    3      1      
iter:   6  23:50:26  -3.57  -2.96  -567.205761    2      1      
iter:   7  23:53:09  -3.93  -3.46  -567.204945    2      1      
iter:   8  23:55:52  -4.14  -3.62  -567.214063    2      1      
iter:   9  23:58:34  -4.09  -3.14  -567.214571    2      1      
iter:  10  00:01:18  -4.08  -3.14  -567.255797    3      1      
iter:  11  00:04:01  -4.20  -2.79  -567.238231    3      1      
iter:  12  00:06:44  -4.37  -2.91  -567.219100    3      1      
iter:  13  00:09:27  -4.60  -3.03  -567.206770    3      1      
iter:  14  00:12:10  -5.05  -3.37  -567.203271    2      1      
iter:  15  00:14:53  -5.43  -3.47  -567.202644    2      1      
iter:  16  00:17:37  -4.67  -3.62  -567.223431    3      1      
iter:  17  00:20:20  -4.76  -3.05  -567.207296    3      1      
iter:  18  00:23:03  -4.77  -3.27  -567.216085    3      1      
iter:  19  00:25:45  -4.81  -3.15  -567.207536    2      1      
iter:  20  00:28:28  -5.04  -3.21  -567.205010    3      1      
iter:  21  00:31:11  -5.75  -3.44  -567.202127    2      1      
iter:  22  00:33:53  -5.77  -3.89  -567.202151    2      1      
iter:  23  00:36:36  -5.77  -3.73  -567.202730    2      1      
iter:  24  00:39:19  -5.56  -3.75  -567.202938    2      1      
iter:  25  00:42:02  -5.18  -3.46  -567.213356    3      1      
iter:  26  00:44:45  -5.10  -3.15  -567.206289    2      1      
iter:  27  00:47:28  -5.40  -3.39  -567.202664    2      1      
iter:  28  00:50:11  -5.80  -3.69  -567.202587    2      1      
iter:  29  00:52:54  -6.18  -3.86  -567.201949    2      1      
iter:  30  00:55:37  -6.31  -4.05  -567.202867    2      1      
iter:  31  00:58:20  -5.71  -3.82  -567.203650    2      1      
iter:  32  01:01:02  -5.64  -3.42  -567.202496    2      1      
iter:  33  01:03:45  -5.47  -3.73  -567.204054    2      1      
iter:  34  01:06:29  -5.60  -3.47  -567.202443    2      1      
iter:  35  01:09:12  -5.78  -3.74  -567.202966    2      1      
iter:  36  01:11:55  -6.22  -3.75  -567.201798    2      1      
iter:  37  01:14:38  -6.26  -4.03  -567.203080    2      1      
iter:  38  01:17:20  -6.36  -3.75  -567.202145    2      1      
iter:  39  01:20:01  -5.76  -4.01  -567.203859    2      1      
iter:  40  01:22:43  -5.88  -3.48  -567.202618    2      1      
iter:  41  01:25:26  -5.83  -3.91  -567.202250    2      1      
iter:  42  01:28:09  -6.06  -3.65  -567.202344    2      1      
iter:  43  01:30:51  -6.41  -4.06  -567.201832    2      1      
iter:  44  01:33:34  -6.85  -3.96  -567.201844    2      1      
iter:  45  01:36:18  -6.39  -4.21  -567.202459    2      1      
iter:  46  01:39:01  -6.50  -3.74  -567.201950    2      1      
iter:  47  01:41:43  -6.34  -4.17  -567.202586    2      1      
iter:  48  01:44:18  -6.40  -3.90  -567.201643    2      1      
iter:  49  01:47:00  -6.47  -4.11  -567.202407    2      1      
iter:  50  01:49:44  -6.71  -4.04  -567.201960    2      1      
iter:  51  01:52:27  -6.69  -4.30  -567.202188    2      1      
iter:  52  01:55:10  -6.81  -3.83  -567.201923    2      1      
iter:  53  01:57:53  -6.95  -4.45  -567.201769    2      1      
iter:  54  02:00:36  -6.77  -4.18  -567.202267    2      1      
iter:  55  02:03:19  -6.58  -4.20  -567.201819    2      1      
iter:  56  02:06:03  -6.61  -4.19  -567.202002    2      1      
iter:  57  02:08:46  -6.54  -4.24  -567.202598    2      1      
iter:  58  02:11:28  -6.67  -3.74  -567.201958    2      1      
iter:  59  02:14:09  -7.18  -4.48  -567.202111    2      1      
iter:  60  02:16:52  -7.07  -4.32  -567.201757    2      1      
iter:  61  02:19:35  -6.99  -4.36  -567.202128    2      1      
iter:  62  02:22:18  -6.75  -4.26  -567.201930    2      1      
iter:  63  02:25:00  -6.53  -4.16  -567.202425    2      1      
iter:  64  02:27:43  -6.57  -3.76  -567.201870    2      1      
iter:  65  02:30:26  -6.91  -4.32  -567.201731    2      1      
iter:  66  02:33:09  -7.05  -4.24  -567.202048    2      1      
iter:  67  02:35:51  -7.53  -4.43  -567.201872    2      1      

Converged after 67 iterations.

Dipole moment: (-45.150645, -29.496768, 0.408108) |e|*Ang

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

Kinetic:       +351.962699
Potential:     -473.377737
External:        +0.000000
XC:            -472.578606
Entropy (-ST):   -3.032352
Local:          +28.307948
--------------------------
Free energy:   -568.718048
Extrapolated:  -567.201872

Fermi level: -5.61650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.64994    0.12952
  0   331     -5.62085    0.11353
  0   332     -5.59614    0.09984
  0   333     -5.58240    0.09235

  1   330     -5.69375    0.30402
  1   331     -5.64796    0.25689
  1   332     -5.62534    0.23204
  1   333     -5.61316    0.21851



Forces in eV/Ang:
  0 O    -0.00000    0.00456    1.70761
  1 Mn    0.00000   -0.04562   -2.38854
  2 Mn   -0.00000    0.00159    2.77642
  3 O    -0.92192   -0.00260   -1.01685
  4 O     0.92192   -0.00260   -1.01685
  5 O     0.00000   -0.02536    0.28058
  6 O     0.00000   -0.03668   -0.69538
  7 Mn   -0.00000    0.13638    0.13264
  8 Mn   -0.00000    0.08986   -0.58141
  9 O     0.04369   -0.07024   -0.03710
 10 O    -0.04369   -0.07024   -0.03710
 11 O    -0.00000    0.22555    0.27270
 12 O    -0.00000    0.07321    0.18254
 13 Mn    0.00000   -0.17263   -0.01851
 14 Mn   -0.00000    0.05043   -0.01172
 15 O    -0.03389   -0.01620    0.05857
 16 O     0.03389   -0.01620    0.05857
 17 O     0.00000   -0.00020   -0.17147
 18 O    -0.00000    0.09888    0.11046
 19 Mn    0.00000   -0.08252   -0.06572
 20 Mn    0.00000   -0.10300   -0.06762
 21 O    -0.02189    0.03391   -0.09864
 22 O     0.02189    0.03391   -0.09864
 23 O     0.00000   -0.10201    0.10356
 24 O     0.00000   -0.01101    1.67390
 25 Mn   -0.00000    0.02581   -2.50726
 26 Mn    0.00000    0.00019    2.77888
 27 O    -0.92000   -0.00044   -1.02037
 28 O     0.92000   -0.00044   -1.02037
 29 O    -0.00000    0.02222    0.45153
 30 O    -0.00000    0.04604   -0.68837
 31 Mn    0.00000   -0.00468    0.17334
 32 Mn    0.00000   -0.08601   -0.23344
 33 O     0.07866    0.03363   -0.08509
 34 O    -0.07866    0.03363   -0.08509
 35 O     0.00000   -0.23677    0.23713
 36 O     0.00000   -0.11346   -0.07471
 37 Mn    0.00000   -0.10982    0.08671
 38 Mn    0.00000    0.00044   -0.02015
 39 O    -0.00139    0.01643   -0.03600
 40 O     0.00139    0.01643   -0.03600
 41 O     0.00000   -0.09759   -0.21947
 42 O     0.00000   -0.01166    0.01015
 43 Mn    0.00000   -0.20019   -0.46489
 44 Mn    0.00000   -0.06066   -3.03319
 45 O    -0.17828    0.26386    0.96438
 46 O     0.17828    0.26386    0.96438
 47 O     0.00000   -0.07961    0.34265
 48 O    -0.00000    0.00268    1.64195
 49 Mn   -0.00000    0.01054   -2.41708
 50 Mn    0.00000   -0.00081    2.74235
 51 O    -0.91637    0.00270   -1.01661
 52 O     0.91637    0.00270   -1.01661
 53 O    -0.00000    0.00923    0.40990
 54 O     0.00000   -0.00562   -0.60940
 55 Mn    0.00000   -0.14016    0.18880
 56 Mn   -0.00000    0.05215    0.07376
 57 O     0.02157    0.04638    0.01304
 58 O    -0.02157    0.04638    0.01304
 59 O    -0.00000    0.03314    0.18906
 60 O     0.00000   -0.03568   -0.11106
 61 Mn   -0.00000    0.30518    0.49973
 62 Mn    0.00000   -0.13354   -0.02327
 63 O    -0.02454    0.01014   -0.07097
 64 O     0.02454    0.01014   -0.07097
 65 O    -0.00000    0.03182   -0.03404
 66 O     0.00000   -0.09053    0.06852
 67 Mn   -0.00000    0.32435   -0.47878
 68 Mn   -0.00000    0.04454    0.14332
 69 O    -0.25177   -0.22768    0.92572
 70 O     0.25177   -0.22768    0.92572
 71 O    -0.00000    0.08503    0.20602
 72 N     0.00000   -1.70925    0.04418
 73 N    -0.00000    2.60575   -1.00827
 74 O     0.00000   -0.79247    1.23082

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.109357   23.330656    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.614102   24.351131    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.484724   25.171940    ( 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  -1.91   +inf  -569.096762    3      1      
iter:   2  03:17:06  -0.78  -2.02  -748.127330    3      1      
iter:   3  03:19:50  -1.85  -1.14  -598.515282    3      1      
iter:   4  03:22:36  -1.85  -1.51  -569.500560    4      1      
iter:   5  03:25:19  -2.28  -2.04  -568.403649    4      1      
iter:   6  03:28:03  -2.46  -2.18  -567.414360    3      1      
iter:   7  03:30:46  -2.33  -2.67  -569.357372    3      1      
iter:   8  03:33:30  -2.97  -2.02  -567.355041    3      1      
iter:   9  03:36:13  -3.45  -2.78  -567.316730    2      1      
iter:  10  03:38:56  -3.73  -3.04  -567.375372    3      1      
iter:  11  03:41:39  -3.99  -2.75  -567.326548    3      1      
iter:  12  03:44:21  -4.15  -3.06  -567.308120    3      1      
iter:  13  03:47:04  -4.32  -3.22  -567.312659    3      1      
iter:  14  03:49:46  -4.31  -3.12  -567.315437    3      1      
iter:  15  03:52:27  -4.49  -3.00  -567.308308    3      1      
iter:  16  03:55:10  -4.55  -3.37  -567.312716    2      1      
iter:  17  03:57:52  -4.40  -3.13  -567.325360    2      1      
iter:  18  04:00:35  -4.73  -2.92  -567.303175    3      1      
iter:  19  04:03:18  -5.09  -3.49  -567.303442    2      1      
iter:  20  04:06:02  -5.44  -3.39  -567.302346    2      1      
iter:  21  04:08:44  -5.24  -3.57  -567.301111    2      1      
iter:  22  04:11:27  -5.08  -3.40  -567.303966    2      1      
iter:  23  04:14:10  -4.81  -3.35  -567.325395    3      1      
iter:  24  04:16:53  -4.88  -2.96  -567.301744    3      1      
iter:  25  04:19:36  -4.97  -3.45  -567.306468    2      1      
iter:  26  04:22:19  -5.35  -3.22  -567.298871    2      1      
iter:  27  04:25:00  -5.53  -3.57  -567.301122    2      1      
iter:  28  04:27:42  -5.67  -3.69  -567.300188    2      1      
iter:  29  04:30:26  -5.35  -3.71  -567.303943    2      1      
iter:  30  04:33:08  -5.29  -3.25  -567.301417    3      1      
iter:  31  04:35:51  -5.18  -3.61  -567.310419    2      1      
iter:  32  04:38:34  -5.37  -3.14  -567.302177    2      1      
iter:  33  04:41:17  -5.60  -3.56  -567.299008    2      1      
iter:  34  04:43:59  -6.00  -3.68  -567.299365    2      1      
iter:  35  04:46:42  -5.95  -3.87  -567.300742    2      1      
iter:  36  04:49:25  -5.73  -3.52  -567.300083    2      1      
iter:  37  04:52:07  -5.45  -3.60  -567.306650    2      1      
iter:  38  04:54:50  -5.42  -3.21  -567.298777    2      1      
iter:  39  04:57:33  -5.67  -3.63  -567.300947    3      1      
iter:  40  05:00:16  -5.98  -3.73  -567.299533    2      1      
iter:  41  05:02:59  -6.38  -3.73  -567.299104    2      1      
iter:  42  05:05:42  -6.14  -4.05  -567.299311    2      1      
iter:  43  05:08:24  -5.92  -3.88  -567.301909    2      1      
iter:  44  05:11:07  -5.75  -3.40  -567.300841    2      1      
iter:  45  05:13:51  -5.80  -3.69  -567.298489    2      1      
iter:  46  05:16:34  -5.81  -3.73  -567.299820    2      1      
iter:  47  05:19:17  -6.29  -3.74  -567.299132    2      1      
iter:  48  05:22:01  -6.34  -4.09  -567.299531    2      1      
iter:  49  05:24:44  -6.32  -3.86  -567.300030    2      1      
iter:  50  05:27:26  -6.12  -3.74  -567.298752    2      1      
iter:  51  05:30:09  -6.15  -3.90  -567.300144    2      1      
iter:  52  05:32:52  -5.90  -3.86  -567.299179    2      1      
iter:  53  05:35:36  -6.12  -3.66  -567.299102    2      1      
iter:  54  05:38:18  -6.29  -3.92  -567.298958    2      1      
iter:  55  05:41:02  -6.46  -3.83  -567.298686    2      1      
iter:  56  05:43:44  -6.30  -3.88  -567.299443    2      1      
iter:  57  05:46:27  -6.55  -3.98  -567.298647    2      1      
iter:  58  05:49:10  -6.10  -4.07  -567.300227    2      1      
iter:  59  05:51:52  -6.09  -3.84  -567.299103    2      1      
iter:  60  05:54:36  -6.18  -3.93  -567.300098    2      1      
iter:  61  05:57:18  -6.38  -3.61  -567.299703    2      1      
iter:  62  06:00:01  -6.26  -3.89  -567.298623    2      1      
iter:  63  06:02:44  -6.77  -3.98  -567.299019    2      1      
iter:  64  06:05:26  -6.53  -4.19  -567.298486    2      1      
iter:  65  06:08:08  -6.30  -4.01  -567.299425    2      1      
iter:  66  06:10:51  -6.08  -3.86  -567.300642    2      1      
iter:  67  06:13:33  -6.28  -3.54  -567.298879    2      1      
iter:  68  06:16:16  -6.20  -3.91  -567.299799    2      1      
iter:  69  06:18:59  -6.66  -3.91  -567.298891    2      1      
iter:  70  06:21:43  -7.01  -4.26  -567.299271    2      1      
iter:  71  06:24:26  -6.74  -4.26  -567.298869    2      1      
iter:  72  06:27:10  -6.34  -4.09  -567.299522    2      1      
iter:  73  06:29:53  -6.47  -3.67  -567.299198    2      1      
iter:  74  06:32:35  -6.28  -3.97  -567.298706    2      1      
iter:  75  06:35:17  -6.54  -3.87  -567.298995    2      1      
iter:  76  06:37:59  -7.24  -4.31  -567.298713    2      1      
iter:  77  06:40:42  -7.29  -4.50  -567.298964    2      1      
iter:  78  06:43:26  -6.75  -4.30  -567.299411    2      1      
iter:  79  06:46:10  -6.82  -3.99  -567.298816    2      1      
iter:  80  06:48:55  -6.55  -4.25  -567.299429    2      1      
iter:  81  06:51:38  -6.61  -4.01  -567.298707    2      1      
iter:  82  06:54:21  -7.14  -4.16  -567.298950    2      1      
iter:  83  06:56:57  -7.41  -4.40  -567.298771    2      1      

Converged after 83 iterations.

Dipole moment: (-45.150568, -29.524834, 0.421543) |e|*Ang

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

Kinetic:       +351.872630
Potential:     -473.360116
External:        +0.000000
XC:            -472.605299
Entropy (-ST):   -3.032318
Local:          +28.310173
--------------------------
Free energy:   -568.814930
Extrapolated:  -567.298771

Fermi level: -5.60376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -5.63708    0.12945
  0   331     -5.60840    0.11369
  0   332     -5.58457    0.10048
  0   333     -5.56984    0.09244

  1   330     -5.68152    0.30451
  1   331     -5.63458    0.25619
  1   332     -5.61197    0.23134
  1   333     -5.60054    0.21864



Forces in eV/Ang:
  0 O    -0.00000    0.00545    1.70745
  1 Mn    0.00000   -0.04501   -2.39206
  2 Mn   -0.00000    0.00238    2.77607
  3 O    -0.92267   -0.00215   -1.01720
  4 O     0.92267   -0.00215   -1.01720
  5 O     0.00000   -0.02472    0.27954
  6 O     0.00000   -0.03633   -0.69765
  7 Mn   -0.00000    0.13679    0.13207
  8 Mn   -0.00000    0.09036   -0.58279
  9 O     0.04344   -0.07002   -0.03831
 10 O    -0.04344   -0.07002   -0.03831
 11 O    -0.00000    0.22601    0.27071
 12 O    -0.00000    0.07397    0.18020
 13 Mn    0.00000   -0.17599   -0.01703
 14 Mn   -0.00000    0.05071   -0.01487
 15 O    -0.03425   -0.01458    0.05731
 16 O     0.03425   -0.01458    0.05731
 17 O     0.00000   -0.00005   -0.17571
 18 O    -0.00000    0.09982    0.11224
 19 Mn    0.00000   -0.08545   -0.07539
 20 Mn    0.00000   -0.09983   -0.07407
 21 O    -0.02209    0.03722   -0.10098
 22 O     0.02209    0.03722   -0.10098
 23 O     0.00000   -0.10005    0.10653
 24 O     0.00000   -0.01168    1.67375
 25 Mn   -0.00000    0.02592   -2.51220
 26 Mn    0.00000   -0.00040    2.77859
 27 O    -0.92071   -0.00028   -1.02069
 28 O     0.92071   -0.00028   -1.02069
 29 O    -0.00000    0.02175    0.45052
 30 O    -0.00000    0.04584   -0.69081
 31 Mn    0.00000   -0.00461    0.17294
 32 Mn    0.00000   -0.08628   -0.23501
 33 O     0.07841    0.03379   -0.08628
 34 O    -0.07841    0.03379   -0.08628
 35 O     0.00000   -0.23708    0.23515
 36 O     0.00000   -0.11469   -0.07667
 37 Mn    0.00000   -0.11146    0.08474
 38 Mn    0.00000    0.00132   -0.02234
 39 O    -0.00125    0.01678   -0.03716
 40 O     0.00125    0.01678   -0.03716
 41 O     0.00000   -0.09913   -0.22055
 42 O     0.00000   -0.01255    0.01141
 43 Mn    0.00000   -0.19871   -0.47239
 44 Mn    0.00000   -0.05406   -3.04182
 45 O    -0.17986    0.26132    0.96888
 46 O     0.17986    0.26132    0.96888
 47 O     0.00000   -0.08071    0.34530
 48 O    -0.00000    0.00246    1.64195
 49 Mn   -0.00000    0.00986   -2.42103
 50 Mn    0.00000   -0.00101    2.74201
 51 O    -0.91712    0.00210   -1.01696
 52 O     0.91712    0.00210   -1.01696
 53 O    -0.00000    0.00899    0.40863
 54 O     0.00000   -0.00572   -0.61101
 55 Mn    0.00000   -0.14068    0.18827
 56 Mn   -0.00000    0.05203    0.07241
 57 O     0.02129    0.04600    0.01186
 58 O    -0.02129    0.04600    0.01186
 59 O    -0.00000    0.03302    0.18714
 60 O     0.00000   -0.03585   -0.11455
 61 Mn   -0.00000    0.31245    0.49855
 62 Mn    0.00000   -0.13570   -0.02508
 63 O    -0.02457    0.00837   -0.07220
 64 O     0.02457    0.00837   -0.07220
 65 O    -0.00000    0.03183   -0.03539
 66 O     0.00000   -0.09099    0.06901
 67 Mn   -0.00000    0.32736   -0.48516
 68 Mn   -0.00000    0.03922    0.14687
 69 O    -0.25096   -0.22836    0.92577
 70 O     0.25096   -0.22836    0.92577
 71 O    -0.00000    0.08376    0.20433
 72 N     0.00000   -1.32418    0.26180
 73 N    -0.00000    2.15966   -1.07479
 74 O     0.00000   -0.63583    1.07531

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.084900   23.340958    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.648219   24.330250    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    2.510285   25.153244    ( 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  07:51:39  -1.94   +inf  -568.115026    3      1      
iter:   2  07:54:24  -1.35  -2.23  -660.365730    3      1      
iter:   3  07:57:09  -2.06  -1.29  -575.858098    3      1      
iter:   4  07:59:52  -2.25  -1.77  -567.983762    3      1      
iter:   5  08:02:35  -2.63  -2.36  -567.777720    3      1      
iter:   6  08:05:19  -2.88  -2.38  -567.471601    3      1      
iter:   7  08:08:03  -2.83  -2.69  -567.942254    4      1      
iter:   8  08:10:47  -3.45  -2.31  -567.400623    3      1      
iter:   9  08:13:31  -3.88  -3.09  -567.391916    2      1      
iter:  10  08:16:14  -4.06  -3.38  -567.397814    2      1      
iter:  11  08:18:58  -4.21  -3.10  -567.398330    2      1      
iter:  12  08:21:41  -4.14  -3.20  -567.401295    3      1      
iter:  13  08:24:24  -4.34  -3.02  -567.388305    3      1      
iter:  14  08:27:08  -4.41  -3.55  -567.388904    2      1      
iter:  15  08:29:43  -4.51  -3.35  -567.394904    2      1      
iter:  16  08:32:25  -4.82  -3.18  -567.395583    2      1      
iter:  17  08:35:09  -4.88  -3.10  -567.387228    2      1      
iter:  18  08:37:51  -4.86  -3.47  -567.395891    3      1      
iter:  19  08:40:35  -5.11  -3.23  -567.385495    3      1      
iter:  20  08:43:18  -5.60  -3.65  -567.385809    2      1      
iter:  21  08:46:02  -5.22  -3.65  -567.389543    2      1      
iter:  22  08:48:44  -4.98  -3.48  -567.396147    2      1      
iter:  23  08:51:27  -5.13  -3.11  -567.387706    2      1      
iter:  24  08:54:10  -5.10  -3.42  -567.388226    2      1      
iter:  25  08:56:52  -5.15  -3.30  -567.387450    3      1      
iter:  26  08:59:34  -5.66  -3.58  -567.386194    2      1      
iter:  27  09:02:17  -5.69  -3.82  -567.385637    2      1      
iter:  28  09:05:00  -5.35  -3.66  -567.393945    2      1      
iter:  29  09:07:43  -5.29  -3.18  -567.387436    2      1      
iter:  30  09:10:25  -5.35  -3.56  -567.390155    2      1      
iter:  31  09:13:09  -5.21  -3.45  -567.387533    3      1      
iter:  32  09:15:52  -5.48  -3.40  -567.385182    2      1      
iter:  33  09:18:36  -6.00  -3.65  -567.385979    2      1      
iter:  34  09:21:18  -5.63  -3.62  -567.386659    2      1      
iter:  35  09:24:02  -5.69  -3.44  -567.385458    2      1      
iter:  36  09:26:44  -5.90  -3.82  -567.385190    2      1      
iter:  37  09:29:27  -5.43  -3.60  -567.388941    3      1      
iter:  38  09:32:10  -5.46  -3.46  -567.386617    2      1      
iter:  39  09:34:54  -6.06  -3.71  -567.385064    2      1      
iter:  40  09:37:37  -5.91  -3.80  -567.387037    2      1      
iter:  41  09:40:20  -6.04  -3.61  -567.384958    2      1      
iter:  42  09:43:03  -6.43  -3.93  -567.385432    2      1      
iter:  43  09:45:46  -6.10  -3.96  -567.385062    2      1      
iter:  44  09:48:29  -5.95  -3.80  -567.385014    2      1      
iter:  45  09:51:13  -6.28  -3.77  -567.385626    2      1      
iter:  46  09:53:56  -6.17  -3.91  -567.384707    2      1      
iter:  47  09:56:39  -6.05  -3.82  -567.385892    2      1      
iter:  48  09:59:22  -6.36  -3.78  -567.385114    2      1      
iter:  49  10:02:04  -6.69  -3.88  -567.385049    2      1      
iter:  50  10:04:48  -6.37  -4.10  -567.385414    2      1      
iter:  51  10:07:31  -6.47  -4.04  -567.384685    2      1      
iter:  52  10:10:15  -6.41  -4.11  -567.385821    2      1      
iter:  53  10:12:58  -6.10  -3.89  -567.385406    2      1      
iter:  54  10:15:42  -6.13  -3.60  -567.385009    2      1      
iter:  55  10:18:26  -6.59  -3.89  -567.384860    2      1      
iter:  56  10:21:09  -6.71  -4.07  -567.384687    2      1      
iter:  57  10:23:53  -6.73  -4.18  -567.385133    2      1      
iter:  58  10:26:36  -6.80  -4.27  -567.384580    2      1      
iter:  59  10:29:19  -6.36  -4.08  -567.386046    2      1      
iter:  60  10:32:02  -6.31  -3.69  -567.385456    2      1      
iter:  61  10:34:45  -6.52  -3.99  -567.385153    2      1      
iter:  62  10:37:28  -6.76  -4.02  -567.385153    2      1      
iter:  63  10:40:11  -6.83  -4.23  -567.384726    2      1      
iter:  64  10:42:54  -7.16  -4.32  -567.385087    2      1      
iter:  65  10:45:37  -6.87  -4.32  -567.384958    2      1      
iter:  66  10:48:19  -6.74  -3.88  -567.384711    2      1      
iter:  67  10:51:02  -6.63  -4.26  -567.384950    2      1      
iter:  68  10:53:45  -6.90  -4.07  -567.384818    2      1      
