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

User:   hao@node504.cluster
Date:   Thu Feb 10 12:05:21 2022
Arch:   x86_64
Pid:    40140
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: -861577.600250

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): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
5 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   -0.33333333    0.00000000          2/9
   3:     0.33333333    0.00000000    0.00000000          2/9
   4:     0.33333333    0.33333333    0.00000000          2/9

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: 106.73 MiB
  Calculator: 759.63 MiB
    Density: 19.06 MiB
      Arrays: 3.77 MiB
      Localized functions: 13.84 MiB
      Mixer: 1.45 MiB
    Hamiltonian: 3.37 MiB
      Arrays: 2.47 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.91 MiB
    Wavefunctions: 737.19 MiB
      Arrays psit_nG: 588.78 MiB
      Eigensolver: 144.37 MiB
      Projections: 2.15 MiB
      Projectors: 1.90 MiB

Total number of cores used: 16
Domain decomposition: 1 x 2 x 8

Number of atoms: 76
Number of atomic orbitals: 520
Number of bands in calculation: 406
Bands to converge: occupied states only
Number of valence electrons: 670

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138466    3.303712   22.690312    ( 0.0000,  0.0000,  0.0000)
  73 N      3.119802    1.248906   23.074918    ( 0.0000,  0.0000,  0.0000)
  74 O      3.090010    0.967957   24.214833    ( 0.0000,  0.0000,  0.0000)
  75 O      3.144431    4.394541   23.411896    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:10:17  +0.81   +inf  -632.348666    3      1      
iter:   2  12:14:02  +0.12  -1.08  -719.228371    34     1      
iter:   3  12:17:48  -0.14  -1.05  -843.379089    37     1      
iter:   4  12:21:33  -0.37  -0.99  -709.354002    39     1      
iter:   5  12:25:19  -0.08  -1.15  -814.519787    38     1      
iter:   6  12:29:04  -0.62  -1.09  -625.914949    36     1      
iter:   7  12:32:50  +0.35  -1.31  -849.617300    36     1      
iter:   8  12:36:35  +0.22  -0.99  -811.428758    35     1      
iter:   9  12:40:21  -1.04  -1.00  -676.198264    36     1      
iter:  10  12:44:07  -1.45  -1.19  -615.558657    3      1      
iter:  11  12:47:53  -1.35  -1.28  -608.808126    3      1      
iter:  12  12:51:39  +0.08  -1.29  -848.956817    35     1      
iter:  13  12:55:25  -0.66  -1.06  -614.398213    3      1      
iter:  14  12:59:11  -0.99  -1.34  -585.709248    3      1      
iter:  15  13:02:57  -1.58  -1.37  -580.983589    3      1      
iter:  16  13:06:44  -1.62  -1.42  -599.411993    3      1      
iter:  17  13:10:31  -1.93  -1.31  -578.521466    3      1      
iter:  18  13:14:17  -1.47  -1.49  -599.795116    36     1      
iter:  19  13:18:03  -0.88  -1.36  -620.194540    38     1      
iter:  20  13:21:49  -1.11  -1.46  -590.190926    39     1      
iter:  21  13:25:34  -1.65  -1.56  -575.736065    37     1      
iter:  22  13:29:20  -2.16  -1.73  -575.658983    4      1      
iter:  23  13:33:06  -2.56  -1.70  -572.577976    3      1      
iter:  24  13:36:52  -2.74  -1.80  -572.817091    3      1      
iter:  25  13:40:37  -2.03  -1.78  -582.362979    3      1      
iter:  26  13:44:23  -1.69  -1.60  -583.613292    36     1      
iter:  27  13:48:09  -1.90  -1.61  -572.758083    37     1      
iter:  28  13:51:55  -2.08  -1.84  -575.694771    4      1      
iter:  29  13:55:41  -2.27  -1.72  -573.150390    37     1      
iter:  30  13:59:28  -2.52  -1.81  -573.339208    3      1      
iter:  31  14:03:14  -2.88  -1.81  -573.678530    3      1      
iter:  32  14:07:00  -2.25  -1.81  -580.816834    3      1      
iter:  33  14:10:46  -1.92  -1.68  -576.545740    4      1      
iter:  34  14:14:31  -2.33  -1.77  -573.683577    3      1      
iter:  35  14:18:17  -2.10  -1.92  -580.948670    3      1      
iter:  36  14:22:03  -2.30  -1.70  -572.738917    34     1      
iter:  37  14:25:49  -2.32  -2.12  -572.365113    3      1      
iter:  38  14:29:33  -2.64  -2.10  -572.420145    3      1      
iter:  39  14:33:19  -3.06  -2.17  -571.822065    3      1      
iter:  40  14:37:05  -3.00  -2.31  -571.900974    3      1      
iter:  41  14:40:50  -2.83  -2.32  -574.251838    3      1      
iter:  42  14:44:35  -2.83  -1.95  -571.948106    3      1      
iter:  43  14:48:20  -3.01  -2.31  -571.885997    2      1      
iter:  44  14:52:06  -3.22  -2.37  -572.161459    3      1      
iter:  45  14:55:52  -3.15  -2.25  -571.995488    3      1      
iter:  46  14:59:38  -3.54  -2.35  -571.996707    3      1      
iter:  47  15:03:24  -3.40  -2.31  -572.526869    4      1      
iter:  48  15:07:09  -3.49  -2.17  -571.787094    3      1      
iter:  49  15:10:54  -3.76  -2.47  -571.706533    2      1      
iter:  50  15:14:40  -3.80  -2.64  -571.754473    3      1      
iter:  51  15:18:26  -3.61  -2.59  -571.764447    2      1      
iter:  52  15:22:12  -3.89  -2.59  -571.771261    3      1      
iter:  53  15:26:00  -3.31  -2.59  -572.442969    3      1      
iter:  54  15:29:45  -3.52  -2.19  -571.729905    3      1      
iter:  55  15:33:30  -3.84  -2.71  -571.734856    3      1      
iter:  56  15:37:15  -4.01  -2.62  -571.710521    3      1      
iter:  57  15:41:01  -4.09  -2.75  -571.731611    3      1      
iter:  58  15:44:47  -4.07  -2.67  -571.721474    3      1      
iter:  59  15:48:33  -3.44  -2.73  -572.569655    3      1      
iter:  60  15:52:19  -3.86  -2.16  -571.777573    2      1      
iter:  61  15:56:03  -3.93  -2.59  -571.678592    3      1      
iter:  62  15:59:49  -4.22  -2.94  -571.697096    3      1      
iter:  63  16:03:35  -4.79  -2.84  -571.677776    2      1      
iter:  64  16:07:21  -4.74  -2.99  -571.685949    2      1      
iter:  65  16:11:11  -4.33  -2.98  -571.705685    3      1      
iter:  66  16:14:56  -4.60  -2.84  -571.682093    3      1      
iter:  67  16:18:41  -4.62  -3.00  -571.683801    3      1      
iter:  68  16:22:26  -4.47  -2.94  -571.707564    2      1      
iter:  69  16:26:14  -4.49  -2.87  -571.676582    2      1      
iter:  70  16:30:01  -5.09  -3.11  -571.678890    2      1      
iter:  71  16:33:48  -4.82  -3.06  -571.678584    2      1      
iter:  72  16:37:34  -4.91  -3.13  -571.678433    2      1      
iter:  73  16:41:20  -4.35  -3.15  -571.734896    3      1      
iter:  74  16:45:06  -4.47  -2.81  -571.680221    3      1      
iter:  75  16:48:52  -4.76  -3.30  -571.682797    3      1      
iter:  76  16:52:38  -5.12  -3.11  -571.676470    2      1      
iter:  77  16:56:24  -5.37  -3.30  -571.675201    2      1      
iter:  78  17:00:10  -5.56  -3.67  -571.674136    2      1      
iter:  79  17:03:56  -5.88  -3.72  -571.674608    2      1      
iter:  80  17:07:41  -6.16  -3.60  -571.674392    2      1      
iter:  81  17:11:26  -6.14  -4.02  -571.673321    2      1      
iter:  82  17:15:11  -6.69  -3.94  -571.674049    2      1      
iter:  83  17:18:56  -6.99  -4.12  -571.673875    2      1      
iter:  84  17:22:41  -6.59  -4.11  -571.674252    2      1      
iter:  85  17:26:26  -6.79  -4.08  -571.674335    2      1      
iter:  86  17:30:12  -7.34  -3.93  -571.674028    2      1      
iter:  87  17:33:59  -7.08  -4.17  -571.674500    2      1      
iter:  88  17:37:45  -7.14  -4.06  -571.673998    2      1      
iter:  89  17:41:30  -7.50  -4.22  -571.674182    2      1      

Converged after 89 iterations.

Dipole moment: (-45.151895, -28.321079, 0.318568) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +347.539587
Potential:     -473.082833
External:        +0.000000
XC:            -473.345692
Entropy (-ST):   -3.044564
Local:          +28.737038
--------------------------
Free energy:   -573.196464
Extrapolated:  -571.674182

Fermi level: -5.70680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.73003    0.12396
  0   334     -5.70685    0.11114
  0   335     -5.68619    0.09970
  0   336     -5.66723    0.08941

  1   333     -5.76014    0.28013
  1   334     -5.74288    0.26188
  1   335     -5.72550    0.24294
  1   336     -5.71754    0.23415



Forces in eV/Ang:
  0 O    -0.00002    0.01749    1.65802
  1 Mn    0.00002    0.00039   -2.31002
  2 Mn    0.00001    0.00074    2.76814
  3 O    -0.91594   -0.00232   -1.01860
  4 O     0.91593   -0.00232   -1.01860
  5 O    -0.00002   -0.02674    0.39586
  6 O    -0.00001   -0.04794   -0.68664
  7 Mn   -0.00002    0.15874    0.12020
  8 Mn    0.00003    0.14361    0.00212
  9 O    -0.01802   -0.02312    0.04736
 10 O     0.01801   -0.02310    0.04737
 11 O     0.00004    0.26507    0.28153
 12 O     0.00010    0.05966   -0.04761
 13 Mn   -0.00079   -0.08037    0.04209
 14 Mn   -0.00001    0.02830   -0.00290
 15 O    -0.01277    0.00541   -0.01373
 16 O     0.01274    0.00548   -0.01381
 17 O     0.00011    0.06913   -0.16098
 18 O     0.00003   -0.00974   -0.08962
 19 Mn   -0.00184   -0.19952   -0.24620
 20 Mn   -0.00010   -0.11292   -0.39189
 21 O     0.02143    0.19120    0.04560
 22 O    -0.02687    0.18272    0.04153
 23 O     0.00461    0.02392    0.29681
 24 O    -0.00001   -0.00552    1.72892
 25 Mn    0.00004   -0.05521   -2.52297
 26 Mn    0.00000   -0.00245    2.78224
 27 O    -0.91241    0.00149   -1.02021
 28 O     0.91240    0.00149   -1.02019
 29 O     0.00000    0.00261    0.36366
 30 O    -0.00001    0.03187   -0.69858
 31 Mn    0.00004    0.01113    0.18892
 32 Mn   -0.00004   -0.03351   -0.70668
 33 O     0.06473   -0.08052   -0.07131
 34 O    -0.06474   -0.08054   -0.07131
 35 O    -0.00004   -0.15556    0.14031
 36 O    -0.00002   -0.01619   -0.03008
 37 Mn   -0.00078   -0.39213    0.08755
 38 Mn    0.00027   -0.00541    0.09839
 39 O    -0.01960   -0.02776    0.06057
 40 O     0.01945   -0.02786    0.06065
 41 O     0.00076   -0.02496    0.14034
 42 O     0.00017    0.10462    0.03349
 43 Mn    0.00095    0.18193   -0.23284
 44 Mn   -0.00223   -0.40579   -1.48763
 45 O     0.94114   -0.71593   -0.56286
 46 O    -0.94340   -0.70242   -0.57026
 47 O     0.00120   -0.05513    0.01894
 48 O     0.00000   -0.01970    1.64106
 49 Mn   -0.00001    0.07433   -2.49783
 50 Mn    0.00001    0.00104    2.74233
 51 O    -0.90904    0.00100   -1.01975
 52 O     0.90903    0.00100   -1.01975
 53 O     0.00001   -0.00658    0.41825
 54 O     0.00000    0.01703   -0.61618
 55 Mn   -0.00004   -0.18286    0.15150
 56 Mn   -0.00000   -0.04287    0.07312
 57 O     0.05762    0.09822   -0.03449
 58 O    -0.05758    0.09823   -0.03450
 59 O    -0.00003   -0.04786    0.20097
 60 O     0.00040   -0.02356   -0.08261
 61 Mn   -0.00056    0.37487    0.18538
 62 Mn   -0.00006    0.06423    0.01577
 63 O     0.05598    0.00329    0.00484
 64 O    -0.05605    0.00341    0.00490
 65 O     0.00002    0.13350   -0.05161
 66 O    -0.00002   -0.03592    0.00812
 67 Mn   -0.00108   -0.00192   -0.11504
 68 Mn    0.00128   -0.51821    0.04170
 69 O    -0.00131    0.11131    0.60486
 70 O     0.00217    0.10788    0.61003
 71 O     0.00050    0.02392    0.11543
 72 N     0.01531    4.70985    3.19478
 73 N    -0.07687   -0.54426    2.75533
 74 O     0.05658    0.58739   -2.48036
 75 O    -0.02252   -3.13962   -1.49955

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138535    3.314741   22.705961    ( 0.0000,  0.0000,  0.0000)
  73 N      3.119551    1.245673   23.092463    ( 0.0000,  0.0000,  0.0000)
  74 O      3.090528    0.970135   24.208660    ( 0.0000,  0.0000,  0.0000)
  75 O      3.144296    4.379898   23.401487    ( 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  19:43:04  -2.02   +inf  -587.013682    35     1      
iter:   2  19:46:49  +0.73  -1.63  -1323.404466    38     1      
iter:   3  19:50:35  -0.05  -0.84  -797.559525    39     1      
iter:   4  19:54:23  -1.35  -1.07  -647.811378    35     1      
iter:   5  19:58:08  -1.05  -1.37  -577.519402    3      1      
iter:   6  20:01:53  -1.08  -1.88  -572.545636    3      1      
iter:   7  20:05:40  -1.18  -2.22  -586.643595    4      1      
iter:   8  20:09:26  -1.59  -1.66  -572.489497    37     1      
iter:   9  20:13:12  -1.49  -2.23  -574.614060    3      1      
iter:  10  20:16:58  -1.78  -1.94  -574.834286    3      1      
iter:  11  20:20:44  -1.67  -1.99  -574.164516    3      1      
iter:  12  20:24:29  -2.14  -2.02  -573.589612    4      1      
iter:  13  20:28:14  -2.50  -2.00  -572.597335    3      1      
iter:  14  20:32:00  -2.64  -2.25  -572.252429    3      1      
iter:  15  20:35:45  -2.87  -2.36  -571.909125    3      1      
iter:  16  20:39:31  -3.00  -2.78  -572.011890    3      1      
iter:  17  20:43:16  -3.27  -2.56  -572.006986    3      1      
iter:  18  20:47:02  -3.23  -2.57  -571.900810    3      1      
iter:  19  20:50:49  -3.57  -2.78  -571.967068    2      1      
iter:  20  20:54:34  -3.76  -2.65  -572.035824    3      1      
iter:  21  20:58:20  -3.87  -2.51  -571.881726    3      1      
iter:  22  21:02:05  -3.68  -3.03  -572.050655    3      1      
iter:  23  21:05:50  -3.73  -2.51  -571.885069    3      1      
iter:  24  21:09:36  -4.18  -3.00  -571.899876    2      1      
iter:  25  21:13:21  -3.86  -2.87  -571.923877    2      1      
iter:  26  21:17:06  -3.97  -2.75  -571.903306    3      1      
iter:  27  21:20:52  -4.09  -2.86  -571.918684    3      1      
iter:  28  21:24:37  -4.84  -2.75  -571.908357    2      1      
iter:  29  21:28:21  -4.41  -2.80  -571.885195    2      1      
iter:  30  21:32:07  -4.35  -2.96  -571.963810    2      1      
iter:  31  21:35:52  -4.36  -2.62  -571.890491    2      1      
iter:  32  21:39:37  -4.53  -2.89  -571.909256    2      1      
iter:  33  21:43:23  -4.02  -2.81  -571.925258    2      1      
iter:  34  21:47:09  -3.48  -2.80  -572.135488    3      1      
iter:  35  21:50:55  -3.17  -2.45  -572.175067    3      1      
iter:  36  21:54:41  -3.61  -2.46  -571.874150    3      1      
iter:  37  21:58:25  -4.20  -3.06  -571.897311    2      1      
iter:  38  22:02:10  -4.75  -2.84  -571.883053    2      1      
iter:  39  22:05:55  -4.64  -2.96  -571.881207    2      1      
iter:  40  22:09:40  -4.08  -2.97  -571.930220    3      1      
iter:  41  22:13:25  -4.03  -2.81  -571.886000    3      1      
iter:  42  22:17:10  -4.14  -2.96  -571.878309    3      1      
iter:  43  22:20:55  -4.01  -3.01  -571.887480    3      1      
iter:  44  22:24:40  -4.54  -3.05  -571.875696    2      1      
iter:  45  22:28:25  -5.40  -3.00  -571.868928    2      1      
iter:  46  22:32:10  -4.71  -3.10  -571.883592    3      1      
iter:  47  22:35:55  -5.03  -2.98  -571.869255    2      1      
iter:  48  22:39:40  -5.16  -3.12  -571.870731    2      1      
iter:  49  22:43:25  -5.15  -3.08  -571.877591    2      1      
iter:  50  22:47:10  -4.28  -2.98  -571.937764    3      1      
iter:  51  22:50:57  -4.23  -2.68  -571.884485    2      1      
iter:  52  22:54:42  -5.07  -2.93  -571.874001    2      1      
iter:  53  22:58:29  -5.11  -3.08  -571.867018    2      1      
iter:  54  23:02:15  -5.44  -3.22  -571.874165    2      1      
iter:  55  23:06:00  -5.11  -3.06  -571.867938    2      1      
iter:  56  23:09:46  -5.36  -3.14  -571.873469    2      1      
iter:  57  23:13:31  -4.14  -3.08  -572.012088    3      1      
iter:  58  23:17:15  -4.15  -2.57  -571.871652    2      1      
iter:  59  23:21:00  -4.34  -3.09  -571.869062    2      1      
iter:  60  23:24:45  -4.94  -3.14  -571.862890    2      1      
iter:  61  23:28:31  -4.55  -3.31  -571.917149    2      1      
iter:  62  23:32:16  -4.74  -2.78  -571.868721    2      1      
iter:  63  23:36:01  -4.77  -3.19  -571.864357    2      1      
iter:  64  23:39:43  -4.24  -3.23  -571.918946    3      1      
iter:  65  23:43:24  -4.29  -2.82  -571.867307    3      1      
iter:  66  23:47:06  -4.99  -3.20  -571.868165    2      1      
iter:  67  23:50:47  -5.10  -3.14  -571.860590    2      1      
iter:  68  23:54:29  -5.34  -3.37  -571.860845    2      1      
iter:  69  23:58:11  -5.55  -3.43  -571.859493    2      1      
iter:  70  00:01:47  -4.65  -3.51  -571.886903    3      1      
iter:  71  00:05:24  -4.69  -2.98  -571.862177    2      1      
iter:  72  00:09:01  -4.89  -3.29  -571.861512    2      1      
iter:  73  00:12:37  -5.17  -3.33  -571.864113    2      1      
iter:  74  00:16:14  -5.56  -3.24  -571.860017    2      1      
iter:  75  00:19:51  -6.00  -3.47  -571.862371    2      1      
iter:  76  00:23:27  -5.45  -3.31  -571.861765    2      1      
iter:  77  00:27:04  -4.73  -3.34  -571.879485    3      1      
iter:  78  00:30:41  -4.20  -3.08  -571.932668    3      1      
iter:  79  00:34:18  -4.42  -2.71  -571.859578    3      1      
iter:  80  00:37:55  -5.11  -3.57  -571.859757    2      1      
iter:  81  00:41:31  -5.12  -3.56  -571.859884    2      1      
iter:  82  00:45:08  -5.05  -3.48  -571.865454    2      1      
iter:  83  00:48:45  -5.33  -3.21  -571.863814    2      1      
iter:  84  00:52:22  -5.21  -3.43  -571.860316    3      1      
iter:  85  00:55:58  -5.38  -3.44  -571.859503    2      1      
iter:  86  00:59:35  -6.02  -3.58  -571.858738    2      1      
iter:  87  01:03:13  -5.61  -3.67  -571.859333    2      1      
iter:  88  01:06:50  -4.95  -3.65  -571.870283    2      1      
iter:  89  01:10:27  -5.14  -3.12  -571.860886    2      1      
iter:  90  01:14:04  -5.50  -3.47  -571.858931    2      1      
iter:  91  01:17:41  -6.01  -3.54  -571.858379    2      1      
iter:  92  01:21:18  -6.63  -3.75  -571.859038    2      1      
iter:  93  01:24:55  -5.76  -3.62  -571.858911    2      1      
iter:  94  01:28:32  -5.31  -3.80  -571.862058    2      1      
iter:  95  01:32:09  -5.26  -3.45  -571.859266    2      1      
iter:  96  01:35:47  -5.99  -3.66  -571.858904    2      1      
iter:  97  01:39:24  -6.03  -3.69  -571.857636    2      1      
iter:  98  01:43:01  -6.12  -3.75  -571.858040    2      1      
iter:  99  01:46:38  -5.88  -3.94  -571.859397    2      1      
iter: 100  01:50:15  -5.70  -3.68  -571.859502    2      1      
iter: 101  01:53:52  -6.07  -3.74  -571.858604    2      1      
iter: 102  01:57:29  -6.30  -3.74  -571.858335    2      1      
iter: 103  02:01:06  -6.41  -3.86  -571.857710    2      1      
iter: 104  02:04:43  -5.45  -3.93  -571.863379    3      1      
iter: 105  02:08:20  -5.52  -3.32  -571.858281    2      1      
iter: 106  02:11:57  -5.93  -3.82  -571.858526    2      1      
iter: 107  02:15:33  -6.42  -3.81  -571.858306    2      1      
iter: 108  02:19:10  -6.31  -3.83  -571.858087    2      1      
iter: 109  02:22:46  -6.55  -3.87  -571.857686    2      1      
iter: 110  02:26:23  -5.60  -4.04  -571.862924    3      1      
iter: 111  02:30:00  -5.54  -3.42  -571.858099    3      1      
iter: 112  02:33:37  -6.19  -3.91  -571.858344    2      1      
iter: 113  02:37:14  -6.84  -3.83  -571.857976    2      1      
iter: 114  02:40:51  -7.25  -4.07  -571.857994    2      1      
iter: 115  02:44:28  -7.43  -4.05  -571.858074    2      1      

Converged after 115 iterations.

Dipole moment: (-45.150543, -28.363373, 0.426700) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +352.698061
Potential:     -477.135522
External:        +0.000000
XC:            -474.669704
Entropy (-ST):   -3.047233
Local:          +28.772707
--------------------------
Free energy:   -573.381691
Extrapolated:  -571.858074

Fermi level: -5.59848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.62146    0.12382
  0   334     -5.59848    0.11111
  0   335     -5.57816    0.09986
  0   336     -5.55957    0.08976

  1   333     -5.65011    0.27835
  1   334     -5.63406    0.26135
  1   335     -5.61712    0.24288
  1   336     -5.60891    0.23380



Forces in eV/Ang:
  0 O    -0.00002    0.01773    1.66077
  1 Mn    0.00002    0.00082   -2.30657
  2 Mn    0.00002    0.00116    2.76958
  3 O    -0.91857   -0.00180   -1.01913
  4 O     0.91856   -0.00180   -1.01913
  5 O    -0.00002   -0.02725    0.39140
  6 O    -0.00003   -0.04769   -0.68753
  7 Mn   -0.00002    0.15920    0.11801
  8 Mn    0.00003    0.14360    0.00180
  9 O    -0.01996   -0.02296    0.04739
 10 O     0.01995   -0.02295    0.04742
 11 O     0.00004    0.26602    0.27859
 12 O     0.00010    0.05974   -0.05029
 13 Mn   -0.00077   -0.08253    0.04188
 14 Mn   -0.00001    0.03046   -0.00480
 15 O    -0.01617    0.00585   -0.01470
 16 O     0.01614    0.00592   -0.01477
 17 O     0.00002    0.06982   -0.15291
 18 O     0.00002   -0.00374   -0.07162
 19 Mn   -0.00207   -0.21426   -0.30942
 20 Mn    0.00047   -0.08777   -0.44778
 21 O     0.01215    0.20447    0.06528
 22 O    -0.01750    0.19649    0.06164
 23 O     0.00488    0.02405    0.33542
 24 O    -0.00002   -0.00551    1.73185
 25 Mn    0.00003   -0.05497   -2.52083
 26 Mn    0.00001   -0.00275    2.78391
 27 O    -0.91499    0.00141   -1.02092
 28 O     0.91498    0.00142   -1.02090
 29 O    -0.00002    0.00267    0.35980
 30 O    -0.00000    0.03157   -0.70001
 31 Mn    0.00004    0.01099    0.18636
 32 Mn   -0.00004   -0.03377   -0.70768
 33 O     0.06237   -0.08046   -0.07171
 34 O    -0.06238   -0.08047   -0.07171
 35 O    -0.00004   -0.15626    0.13788
 36 O    -0.00003   -0.01601   -0.02777
 37 Mn   -0.00075   -0.39317    0.09329
 38 Mn    0.00026   -0.00766    0.09632
 39 O    -0.02300   -0.02850    0.05752
 40 O     0.02286   -0.02860    0.05761
 41 O     0.00066   -0.02203    0.14573
 42 O     0.00019    0.09917    0.05220
 43 Mn    0.00079    0.17518   -0.29668
 44 Mn   -0.00223   -0.45967   -1.68528
 45 O     0.90553   -0.70132   -0.48352
 46 O    -0.90765   -0.68874   -0.49019
 47 O     0.00123   -0.05732    0.06250
 48 O     0.00001   -0.01999    1.64442
 49 Mn    0.00001    0.07379   -2.49471
 50 Mn    0.00000    0.00103    2.74372
 51 O    -0.91191    0.00057   -1.02026
 52 O     0.91191    0.00057   -1.02026
 53 O     0.00001   -0.00621    0.41413
 54 O     0.00001    0.01715   -0.61646
 55 Mn   -0.00004   -0.18345    0.14943
 56 Mn   -0.00000   -0.04284    0.07305
 57 O     0.05545    0.09807   -0.03480
 58 O    -0.05542    0.09809   -0.03480
 59 O    -0.00003   -0.04808    0.19734
 60 O     0.00039   -0.02335   -0.08517
 61 Mn   -0.00055    0.37484    0.18541
 62 Mn   -0.00006    0.06319    0.01501
 63 O     0.05505    0.00258    0.00223
 64 O    -0.05512    0.00270    0.00230
 65 O    -0.00000    0.13358   -0.04547
 66 O    -0.00002   -0.03755    0.02058
 67 Mn   -0.00105    0.02539   -0.17293
 68 Mn    0.00142   -0.53336    0.02761
 69 O     0.00580    0.11761    0.62425
 70 O    -0.00505    0.11430    0.62933
 71 O     0.00059    0.02147    0.13346
 72 N     0.01085    3.80006    2.44044
 73 N    -0.00333   -0.11097    0.87231
 74 O     0.00313    0.09093   -0.56093
 75 O    -0.01279   -2.17991   -0.65133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138597    3.325174   22.720826    ( 0.0000,  0.0000,  0.0000)
  73 N      3.119688    1.244624   23.101502    ( 0.0000,  0.0000,  0.0000)
  74 O      3.090788    0.969795   24.212253    ( 0.0000,  0.0000,  0.0000)
  75 O      3.144189    4.367330   23.394265    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:54:06  -2.16   +inf  -589.587556    34     1      
iter:   2  02:57:51  +0.81  -1.59  -1446.380660    36     1      
iter:   3  03:01:37  -0.21  -0.80  -850.815592    38     1      
iter:   4  03:05:24  -1.35  -1.02  -687.731333    37     1      
iter:   5  03:09:10  -1.29  -1.23  -619.800899    3      1      
iter:   6  03:12:55  -1.19  -1.44  -580.273050    3      1      
iter:   7  03:16:40  +0.57  -1.79  -763.314545    35     1      
iter:   8  03:20:26  +0.31  -1.16  -665.144217    35     1      
iter:   9  03:24:11  -0.46  -1.36  -599.207987    36     1      
iter:  10  03:27:56  -1.00  -1.59  -593.866618    3      1      
iter:  11  03:31:40  -1.60  -1.53  -579.570595    2      1      
iter:  12  03:35:25  -1.25  -1.76  -630.850093    39     1      
iter:  13  03:39:10  -1.70  -1.35  -608.435798    35     1      
iter:  14  03:42:55  -2.05  -1.49  -581.294231    3      1      
iter:  15  03:46:40  -1.99  -1.78  -572.302009    32     1      
iter:  16  03:50:25  -2.41  -2.44  -572.221811    3      1      
iter:  17  03:54:11  -2.30  -2.47  -576.943721    3      1      
iter:  18  03:57:58  -2.67  -1.81  -572.364687    3      1      
iter:  19  04:01:43  -2.66  -2.37  -572.635898    3      1      
iter:  20  04:05:28  -3.30  -2.24  -572.222453    3      1      
iter:  21  04:09:14  -3.67  -2.48  -572.271620    3      1      
iter:  22  04:12:59  -3.68  -2.42  -572.206856    3      1      
iter:  23  04:16:44  -2.37  -2.47  -586.439065    3      1      
iter:  24  04:20:29  -2.39  -1.61  -572.209236    3      1      
iter:  25  04:24:14  -3.26  -2.51  -572.033879    3      1      
iter:  26  04:27:59  -3.81  -2.77  -572.029046    2      1      
iter:  27  04:31:44  -4.05  -2.74  -572.026859    2      1      
iter:  28  04:35:30  -4.36  -2.74  -572.035115    2      1      
iter:  29  04:39:14  -2.77  -2.71  -578.769484    3      1      
iter:  30  04:43:00  -2.83  -1.75  -572.007330    3      1      
iter:  31  04:46:45  -3.46  -2.82  -571.978472    3      1      
iter:  32  04:50:31  -3.93  -2.94  -571.971792    3      1      
iter:  33  04:54:18  -4.40  -3.06  -571.972999    2      1      
iter:  34  04:58:03  -4.57  -3.02  -571.972311    2      1      
iter:  35  05:01:49  -3.98  -3.01  -572.277583    3      1      
iter:  36  05:05:35  -3.80  -2.37  -571.970780    3      1      
iter:  37  05:09:20  -4.08  -3.06  -571.990066    2      1      
iter:  38  05:13:06  -4.64  -2.83  -571.960788    3      1      
iter:  39  05:16:52  -4.37  -3.21  -571.990256    3      1      
iter:  40  05:20:38  -4.46  -2.85  -571.951926    3      1      
iter:  41  05:24:22  -5.25  -3.34  -571.949937    2      1      
iter:  42  05:28:12  -5.09  -3.47  -571.949760    2      1      
iter:  43  05:31:59  -5.15  -3.37  -571.954729    2      1      
iter:  44  05:35:45  -5.67  -3.23  -571.948836    2      1      
iter:  45  05:39:31  -5.08  -3.53  -571.957225    2      1      
iter:  46  05:43:16  -4.87  -3.13  -571.953042    2      1      
iter:  47  05:47:04  -5.13  -3.34  -571.947153    2      1      
iter:  48  05:50:49  -5.11  -3.52  -571.955658    2      1      
iter:  49  05:54:34  -5.06  -3.22  -571.953176    2      1      
iter:  50  05:58:19  -5.25  -3.28  -571.947616    2      1      
iter:  51  06:02:05  -5.09  -3.59  -571.952776    3      1      
iter:  52  06:05:51  -5.18  -3.27  -571.947941    2      1      
iter:  53  06:09:36  -5.19  -3.56  -571.948921    2      1      
iter:  54  06:13:21  -5.28  -3.61  -571.948658    2      1      
iter:  55  06:17:07  -5.26  -3.37  -571.953220    2      1      
iter:  56  06:20:52  -5.72  -3.24  -571.947093    2      1      
iter:  57  06:24:36  -6.11  -3.83  -571.946625    2      1      
iter:  58  06:28:20  -6.08  -3.84  -571.946613    2      1      
iter:  59  06:31:57  -6.23  -3.77  -571.946642    2      1      
iter:  60  06:35:33  -6.25  -3.85  -571.947622    2      1      
iter:  61  06:39:09  -5.72  -3.74  -571.950610    2      1      
iter:  62  06:42:45  -5.67  -3.35  -571.946727    2      1      
iter:  63  06:46:21  -6.33  -3.79  -571.946545    2      1      
iter:  64  06:49:57  -6.28  -3.93  -571.947315    2      1      
iter:  65  06:53:34  -6.48  -3.80  -571.946671    2      1      
iter:  66  06:57:10  -6.66  -3.85  -571.946302    2      1      
iter:  67  07:00:46  -6.33  -3.95  -571.947712    2      1      
iter:  68  07:04:22  -5.95  -3.64  -571.947766    2      1      
iter:  69  07:07:58  -6.09  -3.60  -571.946465    2      1      
iter:  70  07:11:34  -6.26  -3.95  -571.946356    2      1      
iter:  71  07:15:10  -6.24  -3.83  -571.946773    2      1      
iter:  72  07:18:46  -6.51  -3.93  -571.946510    2      1      
iter:  73  07:22:23  -6.77  -4.05  -571.946616    2      1      
iter:  74  07:25:59  -6.46  -4.08  -571.947084    2      1      
iter:  75  07:29:35  -6.26  -3.73  -571.946626    2      1      
iter:  76  07:33:11  -6.45  -4.04  -571.946551    2      1      
iter:  77  07:36:48  -6.35  -3.89  -571.946368    2      1      
iter:  78  07:40:25  -6.35  -3.87  -571.946807    2      1      
iter:  79  07:44:01  -7.00  -3.92  -571.946570    2      1      
iter:  80  07:47:38  -6.85  -4.17  -571.946650    2      1      
iter:  81  07:51:15  -6.71  -4.10  -571.946485    2      1      
iter:  82  07:54:52  -6.78  -4.06  -571.946530    2      1      
iter:  83  07:58:29  -6.72  -4.00  -571.947185    2      1      
iter:  84  08:02:05  -6.30  -3.89  -571.946804    2      1      
iter:  85  08:05:42  -6.62  -3.72  -571.946263    2      1      
iter:  86  08:09:18  -7.21  -4.25  -571.946304    2      1      
iter:  87  08:12:55  -6.91  -4.27  -571.946474    2      1      
iter:  88  08:16:31  -7.05  -4.23  -571.946445    2      1      
iter:  89  08:20:08  -7.22  -4.31  -571.946194    2      1      
iter:  90  08:23:44  -6.76  -4.19  -571.946900    2      1      
iter:  91  08:27:21  -6.86  -3.78  -571.946605    2      1      
iter:  92  08:30:57  -7.41  -4.28  -571.946558    2      1      

Converged after 92 iterations.

Dipole moment: (-45.149591, -28.368199, 0.482075) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +355.674150
Potential:     -479.450393
External:        +0.000000
XC:            -475.399828
Entropy (-ST):   -3.051024
Local:          +28.755026
--------------------------
Free energy:   -573.472070
Extrapolated:  -571.946558

Fermi level: -5.54205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.56370    0.12309
  0   334     -5.54181    0.11098
  0   335     -5.52235    0.10020
  0   336     -5.50341    0.08991

  1   333     -5.59138    0.27594
  1   334     -5.57798    0.26172
  1   335     -5.56098    0.24319
  1   336     -5.55229    0.23359



Forces in eV/Ang:
  0 O    -0.00001    0.01562    1.65966
  1 Mn    0.00002    0.00032   -2.30545
  2 Mn    0.00001   -0.00060    2.77257
  3 O    -0.92181   -0.00233   -1.01860
  4 O     0.92181   -0.00233   -1.01861
  5 O    -0.00001   -0.02826    0.39044
  6 O    -0.00001   -0.04797   -0.68523
  7 Mn   -0.00002    0.15909    0.11900
  8 Mn    0.00003    0.14313    0.00212
  9 O    -0.01977   -0.02308    0.04690
 10 O     0.01976   -0.02307    0.04691
 11 O     0.00004    0.26592    0.27800
 12 O     0.00010    0.06121   -0.05165
 13 Mn   -0.00077   -0.08557    0.04561
 14 Mn   -0.00001    0.02810   -0.00595
 15 O    -0.01480    0.00607   -0.01415
 16 O     0.01476    0.00614   -0.01423
 17 O     0.00002    0.06858   -0.15500
 18 O     0.00001   -0.00086   -0.06917
 19 Mn   -0.00201   -0.21622   -0.31735
 20 Mn    0.00057   -0.08137   -0.47561
 21 O     0.01029    0.20991    0.07756
 22 O    -0.01557    0.20211    0.07419
 23 O     0.00486    0.02354    0.35636
 24 O    -0.00001   -0.00488    1.73052
 25 Mn    0.00004   -0.05623   -2.51578
 26 Mn    0.00001   -0.00225    2.78645
 27 O    -0.91833    0.00067   -1.02036
 28 O     0.91832    0.00066   -1.02036
 29 O     0.00000    0.00300    0.35936
 30 O    -0.00001    0.03173   -0.69679
 31 Mn    0.00004    0.01095    0.18737
 32 Mn   -0.00004   -0.03362   -0.70685
 33 O     0.06259   -0.08065   -0.07204
 34 O    -0.06260   -0.08067   -0.07204
 35 O    -0.00004   -0.15624    0.13724
 36 O    -0.00003   -0.01622   -0.02754
 37 Mn   -0.00073   -0.39427    0.09798
 38 Mn    0.00026   -0.00624    0.09400
 39 O    -0.02202   -0.02839    0.05882
 40 O     0.02188   -0.02850    0.05892
 41 O     0.00061   -0.01711    0.14577
 42 O     0.00020    0.09756    0.05613
 43 Mn    0.00086    0.16110   -0.31932
 44 Mn   -0.00224   -0.50462   -1.86401
 45 O     0.87309   -0.68302   -0.41380
 46 O    -0.87538   -0.67089   -0.42002
 47 O     0.00116   -0.05861    0.09613
 48 O     0.00001   -0.01847    1.64304
 49 Mn   -0.00001    0.07551   -2.49106
 50 Mn    0.00001    0.00212    2.74716
 51 O    -0.91491    0.00183   -1.01971
 52 O     0.91491    0.00183   -1.01973
 53 O     0.00001   -0.00544    0.41299
 54 O     0.00000    0.01733   -0.61462
 55 Mn   -0.00003   -0.18320    0.15023
 56 Mn   -0.00000   -0.04332    0.07308
 57 O     0.05553    0.09844   -0.03522
 58 O    -0.05549    0.09844   -0.03522
 59 O    -0.00003   -0.04790    0.19601
 60 O     0.00038   -0.02373   -0.08756
 61 Mn   -0.00054    0.37725    0.18428
 62 Mn   -0.00006    0.06580    0.01413
 63 O     0.05553    0.00256    0.00367
 64 O    -0.05560    0.00268    0.00374
 65 O     0.00000    0.13441   -0.04810
 66 O    -0.00002   -0.03762    0.01989
 67 Mn   -0.00101    0.04280   -0.19686
 68 Mn    0.00139   -0.53291    0.01647
 69 O     0.00827    0.11887    0.64019
 70 O    -0.00761    0.11564    0.64517
 71 O     0.00060    0.01984    0.16287
 72 N     0.00452    2.78642    1.48294
 73 N    -0.01338   -0.00312    0.31006
 74 O    -0.01253   -0.06647    0.01545
 75 O     0.00543   -1.11012    0.20477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138613    3.332409   22.729529    ( 0.0000,  0.0000,  0.0000)
  73 N      3.119622    1.244391   23.106884    ( 0.0000,  0.0000,  0.0000)
  74 O      3.090906    0.968372   24.219152    ( 0.0000,  0.0000,  0.0000)
  75 O      3.144259    4.362035   23.394805    ( 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  08:40:40  -2.69   +inf  -577.794128    3      1      
iter:   2  08:44:25  +0.03  -1.77  -1043.144037    32     1      
iter:   3  08:48:10  -1.38  -0.92  -698.455209    37     1      
iter:   4  08:51:56  -1.58  -1.19  -614.354527    4      1      
iter:   5  08:55:45  -1.54  -1.44  -584.688686    3      1      
iter:   6  08:59:30  -1.42  -1.68  -574.622707    4      1      
iter:   7  09:03:16  -1.15  -1.99  -600.179256    37     1      
iter:   8  09:07:01  -1.72  -1.52  -572.751646    3      1      
iter:   9  09:10:48  -1.76  -2.28  -575.790158    4      1      
iter:  10  09:14:33  -2.22  -1.86  -574.118246    4      1      
iter:  11  09:18:20  -2.53  -2.02  -572.884001    3      1      
iter:  12  09:22:05  -2.07  -2.26  -573.987005    3      1      
iter:  13  09:25:51  -2.62  -2.06  -572.025202    3      1      
iter:  14  09:29:35  -2.85  -2.90  -572.156322    3      1      
iter:  15  09:33:20  -3.44  -2.62  -572.000349    3      1      
iter:  16  09:37:05  -3.62  -3.16  -572.067417    3      1      
iter:  17  09:40:50  -3.81  -2.69  -572.019597    3      1      
iter:  18  09:44:35  -4.13  -2.86  -572.016671    3      1      
iter:  19  09:48:20  -4.21  -2.93  -572.001925    3      1      
iter:  20  09:52:05  -4.32  -3.12  -572.000049    2      1      
iter:  21  09:55:51  -4.38  -3.10  -571.995429    3      1      
iter:  22  09:59:36  -4.30  -3.21  -572.011090    3      1      
iter:  23  10:03:22  -4.66  -2.94  -571.992134    2      1      
iter:  24  10:07:08  -4.58  -3.24  -571.987993    2      1      
iter:  25  10:10:52  -4.94  -3.34  -571.988907    2      1      
iter:  26  10:14:38  -5.40  -3.24  -571.987857    2      1      
iter:  27  10:18:23  -4.97  -3.37  -571.985563    2      1      
iter:  28  10:22:09  -4.96  -3.38  -571.986244    3      1      
iter:  29  10:25:54  -4.85  -3.31  -571.986464    2      1      
iter:  30  10:29:40  -5.29  -3.34  -571.986267    2      1      
iter:  31  10:33:25  -5.36  -3.34  -571.985973    2      1      
iter:  32  10:37:09  -5.53  -3.48  -571.981639    2      1      
iter:  33  10:40:54  -5.85  -3.72  -571.982397    2      1      
iter:  34  10:44:39  -5.97  -3.59  -571.981267    2      1      
iter:  35  10:48:24  -5.14  -3.81  -571.989433    3      1      
iter:  36  10:52:09  -5.00  -3.25  -571.981766    3      1      
iter:  37  10:55:55  -5.53  -3.63  -571.980369    2      1      
iter:  38  10:59:41  -5.56  -3.84  -571.984144    2      1      
iter:  39  11:03:27  -5.63  -3.46  -571.981838    2      1      
iter:  40  11:07:13  -6.13  -3.62  -571.980903    2      1      
iter:  41  11:10:57  -6.56  -4.06  -571.980811    2      1      
iter:  42  11:14:42  -6.78  -4.03  -571.980807    2      1      
iter:  43  11:18:26  -6.69  -4.07  -571.980701    2      1      
iter:  44  11:22:12  -5.83  -4.11  -571.981023    2      1      
iter:  45  11:25:57  -5.99  -3.68  -571.981513    2      1      
iter:  46  11:29:42  -6.14  -3.72  -571.980537    2      1      
iter:  47  11:33:27  -6.53  -4.17  -571.980646    2      1      
iter:  48  11:37:11  -7.07  -4.13  -571.980383    2      1      
iter:  49  11:40:56  -7.34  -4.29  -571.980619    2      1      
iter:  50  11:44:41  -7.03  -4.32  -571.980446    2      1      
iter:  51  11:48:26  -6.72  -4.25  -571.980578    2      1      
iter:  52  11:52:11  -6.64  -3.95  -571.980837    2      1      
iter:  53  11:55:56  -6.49  -4.14  -571.980635    2      1      
iter:  54  11:59:41  -6.76  -4.12  -571.980935    2      1      
iter:  55  12:03:26  -6.91  -4.23  -571.980370    2      1      
iter:  56  12:07:12  -7.42  -4.42  -571.980479    2      1      

Converged after 56 iterations.

Dipole moment: (-45.148728, -28.363554, 0.497470) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +356.619867
Potential:     -480.205266
External:        +0.000000
XC:            -475.621109
Entropy (-ST):   -3.053869
Local:          +28.752963
--------------------------
Free energy:   -573.507413
Extrapolated:  -571.980479

Fermi level: -5.52589

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.54642    0.12248
  0   334     -5.52493    0.11057
  0   335     -5.50627    0.10025
  0   336     -5.48715    0.08985

  1   333     -5.57402    0.27468
  1   334     -5.56222    0.26215
  1   335     -5.54512    0.24351
  1   336     -5.53596    0.23340



Forces in eV/Ang:
  0 O     0.00002    0.01922    1.66029
  1 Mn    0.00002    0.00096   -2.29337
  2 Mn    0.00001    0.00288    2.77262
  3 O    -0.92180   -0.00200   -1.01838
  4 O     0.92177   -0.00200   -1.01837
  5 O    -0.00002   -0.02611    0.39174
  6 O    -0.00001   -0.04721   -0.68401
  7 Mn   -0.00002    0.15945    0.11877
  8 Mn    0.00003    0.14485    0.00261
  9 O    -0.01904   -0.02295    0.04771
 10 O     0.01904   -0.02294    0.04772
 11 O     0.00004    0.26629    0.27842
 12 O     0.00008    0.06063   -0.05037
 13 Mn   -0.00076   -0.08687    0.04351
 14 Mn   -0.00002    0.03007   -0.00399
 15 O    -0.01559    0.00573   -0.01417
 16 O     0.01555    0.00580   -0.01425
 17 O     0.00003    0.06677   -0.15502
 18 O     0.00000   -0.00018   -0.06925
 19 Mn   -0.00195   -0.21467   -0.31837
 20 Mn    0.00059   -0.07696   -0.47842
 21 O     0.01016    0.21252    0.07945
 22 O    -0.01541    0.20479    0.07607
 23 O     0.00485    0.02306    0.35799
 24 O    -0.00000   -0.00528    1.73027
 25 Mn    0.00004   -0.05321   -2.51081
 26 Mn    0.00000   -0.00270    2.78751
 27 O    -0.91808    0.00302   -1.02012
 28 O     0.91804    0.00303   -1.02015
 29 O     0.00001    0.00267    0.36045
 30 O    -0.00001    0.03157   -0.69771
 31 Mn    0.00004    0.01245    0.18754
 32 Mn   -0.00004   -0.03382   -0.70679
 33 O     0.06352   -0.07976   -0.07154
 34 O    -0.06353   -0.07978   -0.07155
 35 O    -0.00004   -0.15614    0.13756
 36 O    -0.00003   -0.01602   -0.02626
 37 Mn   -0.00072   -0.39215    0.10245
 38 Mn    0.00025   -0.00638    0.09598
 39 O    -0.02250   -0.02850    0.05795
 40 O     0.02236   -0.02860    0.05804
 41 O     0.00062   -0.01383    0.14079
 42 O     0.00020    0.09744    0.05627
 43 Mn    0.00086    0.15285   -0.32791
 44 Mn   -0.00240   -0.53017   -1.95547
 45 O     0.84891   -0.66907   -0.37822
 46 O    -0.85110   -0.65707   -0.38428
 47 O     0.00115   -0.05859    0.10815
 48 O     0.00001   -0.02164    1.64385
 49 Mn   -0.00001    0.07184   -2.48509
 50 Mn    0.00000   -0.00095    2.74666
 51 O    -0.91474   -0.00085   -1.01947
 52 O     0.91473   -0.00085   -1.01948
 53 O     0.00002   -0.00731    0.41428
 54 O    -0.00001    0.01676   -0.61327
 55 Mn   -0.00003   -0.18515    0.15029
 56 Mn   -0.00000   -0.04505    0.07346
 57 O     0.05641    0.09742   -0.03470
 58 O    -0.05637    0.09743   -0.03469
 59 O    -0.00003   -0.04819    0.19668
 60 O     0.00039   -0.02203   -0.08633
 61 Mn   -0.00055    0.37466    0.18420
 62 Mn   -0.00006    0.06211    0.01517
 63 O     0.05564    0.00399    0.00304
 64 O    -0.05571    0.00411    0.00311
 65 O     0.00002    0.13587   -0.04733
 66 O    -0.00002   -0.03798    0.01993
 67 Mn   -0.00097    0.04995   -0.20785
 68 Mn    0.00133   -0.53031    0.01512
 69 O     0.00792    0.11809    0.64587
 70 O    -0.00733    0.11492    0.65088
 71 O     0.00058    0.01870    0.17036
 72 N     0.00274    2.18429    1.06375
 73 N    -0.01643   -0.04027    0.45499
 74 O    -0.00977   -0.03413   -0.11114
 75 O     0.00286   -0.54472    0.65078

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138627    3.337986   22.736249    ( 0.0000,  0.0000,  0.0000)
  73 N      3.119449    1.243388   23.115749    ( 0.0000,  0.0000,  0.0000)
  74 O      3.091090    0.968018   24.221502    ( 0.0000,  0.0000,  0.0000)
  75 O      3.144269    4.359643   23.398242    ( 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  14:06:35  -3.01   +inf  -573.620489    4      1      
iter:   2  14:10:20  -1.01  -2.06  -724.902890    4      1      
iter:   3  14:14:06  -1.89  -1.13  -588.610295    4      1      
iter:   4  14:17:52  -1.94  -1.57  -572.230583    35     1      
iter:   5  14:21:37  -2.19  -2.52  -572.858175    4      1      
iter:   6  14:25:22  -2.54  -2.18  -573.493715    3      1      
iter:   7  14:29:08  -3.05  -2.08  -572.115602    3      1      
iter:   8  14:32:53  -2.99  -2.69  -572.600718    3      1      
iter:   9  14:36:40  -3.48  -2.27  -572.134771    3      1      
iter:  10  14:40:25  -3.86  -2.56  -572.041050    3      1      
iter:  11  14:44:11  -4.00  -2.83  -572.067474    3      1      
iter:  12  14:47:57  -4.04  -2.71  -572.024955    3      1      
iter:  13  14:51:41  -4.47  -3.13  -572.011154    2      1      
iter:  14  14:55:26  -4.58  -3.20  -572.010883    3      1      
iter:  15  14:59:12  -4.65  -3.24  -572.022293    2      1      
iter:  16  15:02:57  -4.63  -3.01  -572.015232    3      1      
iter:  17  15:06:43  -4.51  -3.19  -572.026564    3      1      
iter:  18  15:10:28  -4.47  -2.99  -572.014475    3      1      
iter:  19  15:14:14  -4.66  -3.34  -572.020258    2      1      
iter:  20  15:18:00  -4.82  -3.04  -572.019097    2      1      
iter:  21  15:21:45  -4.83  -3.05  -572.011246    3      1      
iter:  22  15:25:30  -5.10  -3.27  -572.012763    2      1      
iter:  23  15:29:15  -4.43  -3.16  -572.031395    3      1      
iter:  24  15:33:00  -4.56  -2.96  -572.018820    2      1      
iter:  25  15:36:45  -4.50  -3.06  -572.016443    3      1      
iter:  26  15:40:30  -4.50  -3.29  -572.022757    3      1      
iter:  27  15:44:15  -4.53  -3.12  -572.011916    2      1      
iter:  28  15:48:00  -5.10  -3.22  -572.011673    2      1      
iter:  29  15:51:45  -4.48  -3.15  -572.030274    2      1      
iter:  30  15:55:30  -4.63  -2.98  -572.004020    2      1      
iter:  31  15:59:15  -4.57  -3.47  -572.021086    2      1      
iter:  32  16:03:00  -4.55  -3.11  -572.024929    3      1      
iter:  33  16:06:45  -4.86  -3.11  -572.007265    2      1      
iter:  34  16:10:31  -4.78  -3.33  -572.012989    3      1      
iter:  35  16:14:17  -4.56  -3.20  -572.011520    2      1      
iter:  36  16:18:02  -5.00  -3.28  -572.005545    2      1      
iter:  37  16:21:47  -5.60  -3.42  -572.008723    2      1      
iter:  38  16:25:33  -5.33  -3.25  -572.007438    2      1      
iter:  39  16:29:18  -5.44  -3.45  -572.011163    2      1      
iter:  40  16:33:03  -4.42  -3.22  -572.052717    3      1      
iter:  41  16:36:48  -4.49  -2.85  -572.006545    2      1      
iter:  42  16:40:33  -5.28  -3.36  -572.003651    2      1      
iter:  43  16:44:19  -5.45  -3.60  -572.004993    2      1      
iter:  44  16:48:05  -5.26  -3.54  -572.008157    2      1      
iter:  45  16:51:52  -5.55  -3.38  -572.003317    2      1      
iter:  46  16:55:38  -4.95  -3.68  -572.010408    2      1      
iter:  47  16:59:22  -4.93  -3.29  -572.009603    3      1      
iter:  48  17:03:08  -5.18  -3.38  -572.006213    2      1      
iter:  49  17:06:53  -5.87  -3.41  -572.004433    2      1      
iter:  50  17:10:38  -5.82  -3.61  -572.003873    2      1      
iter:  51  17:14:23  -6.05  -3.65  -572.004106    2      1      
iter:  52  17:18:08  -6.50  -3.55  -572.003707    2      1      
iter:  53  17:21:53  -5.44  -3.66  -572.011354    3      1      
iter:  54  17:25:38  -4.63  -3.30  -572.047561    3      1      
iter:  55  17:29:23  -4.73  -2.82  -572.006257    2      1      
iter:  56  17:33:08  -5.35  -3.37  -572.004865    2      1      
iter:  57  17:36:52  -5.29  -3.46  -572.006445    2      1      
iter:  58  17:40:37  -5.68  -3.48  -572.003114    2      1      
iter:  59  17:44:23  -5.55  -3.78  -572.007801    2      1      
iter:  60  17:48:07  -4.95  -3.39  -572.015404    2      1      
iter:  61  17:51:50  -4.98  -3.14  -572.004102    2      1      
iter:  62  17:55:34  -5.59  -3.71  -572.003506    2      1      
iter:  63  17:59:18  -6.01  -3.87  -572.003716    2      1      
iter:  64  18:03:01  -6.52  -3.58  -572.004042    2      1      
iter:  65  18:06:44  -6.54  -3.59  -572.002970    2      1      
iter:  66  18:10:27  -5.65  -3.81  -572.004909    2      1      
iter:  67  18:14:12  -5.38  -3.56  -572.004774    2      1      
iter:  68  18:17:56  -5.74  -3.64  -572.003038    2      1      
iter:  69  18:21:40  -5.46  -3.88  -572.005869    2      1      
iter:  70  18:25:24  -4.84  -3.65  -572.041245    2      1      
iter:  71  18:29:08  -4.96  -2.84  -572.003368    2      1      
iter:  72  18:32:53  -5.47  -3.64  -572.004233    2      1      
iter:  73  18:36:36  -5.44  -3.55  -572.005071    2      1      
iter:  74  18:40:19  -5.90  -3.58  -572.002962    2      1      
iter:  75  18:44:04  -5.75  -3.93  -572.005405    2      1      
iter:  76  18:47:48  -5.30  -3.52  -572.007205    2      1      
iter:  77  18:51:32  -5.41  -3.32  -572.003853    2      1      
iter:  78  18:55:17  -5.69  -3.79  -572.003873    2      1      
iter:  79  18:59:02  -5.85  -3.77  -572.003523    2      1      
iter:  80  19:02:47  -6.23  -3.70  -572.002619    2      1      
iter:  81  19:06:30  -6.68  -3.89  -572.002640    2      1      
iter:  82  19:10:15  -5.98  -4.07  -572.003912    2      1      
iter:  83  19:13:59  -6.20  -3.61  -572.002553    2      1      
iter:  84  19:17:43  -6.08  -4.07  -572.004643    2      1      
iter:  85  19:21:26  -5.64  -3.65  -572.005844    2      1      
iter:  86  19:25:10  -5.44  -3.46  -572.004943    2      1      
iter:  87  19:28:54  -6.08  -3.63  -572.002814    2      1      
iter:  88  19:32:37  -6.47  -3.92  -572.002628    2      1      
iter:  89  19:36:21  -6.64  -4.16  -572.002786    2      1      
iter:  90  19:40:04  -7.07  -3.94  -572.002575    2      1      
iter:  91  19:43:48  -6.14  -4.06  -572.003892    2      1      
iter:  92  19:47:33  -6.06  -3.82  -572.004556    2      1      
iter:  93  19:51:18  -6.00  -3.61  -572.003188    2      1      
iter:  94  19:55:02  -5.67  -3.97  -572.004592    2      1      
iter:  95  19:58:47  -5.90  -3.52  -572.002731    2      1      
iter:  96  20:02:32  -6.79  -4.06  -572.002757    2      1      
iter:  97  20:06:16  -6.56  -4.05  -572.003153    2      1      
iter:  98  20:10:00  -6.75  -3.91  -572.002451    2      1      
iter:  99  20:13:44  -6.28  -4.04  -572.003378    2      1      
iter: 100  20:17:28  -5.47  -3.86  -572.010773    3      1      
iter: 101  20:21:13  -5.58  -3.22  -572.002738    2      1      
iter: 102  20:24:57  -6.37  -4.08  -572.002695    2      1      
iter: 103  20:28:41  -6.88  -4.09  -572.002681    2      1      
iter: 104  20:32:26  -7.25  -4.13  -572.002873    2      1      
iter: 105  20:36:09  -7.08  -4.07  -572.002498    2      1      
iter: 106  20:39:54  -7.20  -4.38  -572.002638    2      1      
iter: 107  20:43:38  -6.88  -4.38  -572.002723    2      1      
iter: 108  20:47:22  -7.49  -4.51  -572.002678    2      1      

Converged after 108 iterations.

Dipole moment: (-45.147949, -28.378912, 0.526145) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +357.970834
Potential:     -481.260077
External:        +0.000000
XC:            -475.935774
Entropy (-ST):   -3.055066
Local:          +28.749871
--------------------------
Free energy:   -573.530211
Extrapolated:  -572.002678

Fermi level: -5.49652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.51626    0.12204
  0   334     -5.49521    0.11039
  0   335     -5.47723    0.10043
  0   336     -5.45778    0.08985

  1   333     -5.54334    0.27331
  1   334     -5.53288    0.26219
  1   335     -5.51574    0.24351
  1   336     -5.50599    0.23273



Forces in eV/Ang:
  0 O    -0.00002    0.01765    1.65632
  1 Mn    0.00002    0.00100   -2.29700
  2 Mn    0.00001    0.00133    2.77269
  3 O    -0.92094   -0.00194   -1.01854
  4 O     0.92093   -0.00193   -1.01853
  5 O    -0.00002   -0.02693    0.39228
  6 O    -0.00001   -0.04806   -0.68370
  7 Mn   -0.00002    0.15909    0.11912
  8 Mn    0.00004    0.14337    0.00379
  9 O    -0.01962   -0.02298    0.04841
 10 O     0.01961   -0.02297    0.04843
 11 O     0.00004    0.26576    0.28020
 12 O     0.00009    0.06068   -0.04916
 13 Mn   -0.00073   -0.08918    0.04192
 14 Mn   -0.00002    0.02931   -0.00348
 15 O    -0.01493    0.00578   -0.01332
 16 O     0.01489    0.00585   -0.01340
 17 O     0.00004    0.06498   -0.15524
 18 O     0.00002    0.00022   -0.06881
 19 Mn   -0.00200   -0.21738   -0.32625
 20 Mn    0.00077   -0.06829   -0.50098
 21 O     0.00834    0.21857    0.08998
 22 O    -0.01353    0.21102    0.08673
 23 O     0.00491    0.02215    0.37172
 24 O    -0.00001   -0.00538    1.72682
 25 Mn    0.00004   -0.05472   -2.51083
 26 Mn   -0.00000   -0.00276    2.78705
 27 O    -0.91726    0.00178   -1.02031
 28 O     0.91727    0.00178   -1.02030
 29 O     0.00000    0.00265    0.36047
 30 O    -0.00001    0.03189   -0.69635
 31 Mn    0.00004    0.01149    0.18707
 32 Mn   -0.00004   -0.03372   -0.70587
 33 O     0.06307   -0.08042   -0.07058
 34 O    -0.06308   -0.08044   -0.07058
 35 O    -0.00004   -0.15610    0.13908
 36 O    -0.00003   -0.01576   -0.02528
 37 Mn   -0.00071   -0.39104    0.10550
 38 Mn    0.00025   -0.00630    0.09573
 39 O    -0.02172   -0.02908    0.05880
 40 O     0.02159   -0.02918    0.05889
 41 O     0.00063   -0.00997    0.13329
 42 O     0.00021    0.09632    0.05853
 43 Mn    0.00074    0.15200   -0.33599
 44 Mn   -0.00249   -0.55563   -1.99213
 45 O     0.83151   -0.66315   -0.35268
 46 O    -0.83355   -0.65138   -0.35838
 47 O     0.00112   -0.05957    0.12091
 48 O     0.00000   -0.01993    1.63988
 49 Mn   -0.00001    0.07335   -2.48519
 50 Mn    0.00001    0.00070    2.74686
 51 O    -0.91392    0.00037   -1.01968
 52 O     0.91393    0.00036   -1.01968
 53 O     0.00001   -0.00645    0.41468
 54 O    -0.00000    0.01726   -0.61283
 55 Mn   -0.00003   -0.18381    0.15021
 56 Mn   -0.00001   -0.04399    0.07425
 57 O     0.05595    0.09809   -0.03380
 58 O    -0.05592    0.09810   -0.03381
 59 O    -0.00003   -0.04782    0.19847
 60 O     0.00037   -0.02063   -0.08625
 61 Mn   -0.00055    0.37382    0.18233
 62 Mn   -0.00006    0.06259    0.01580
 63 O     0.05609    0.00424    0.00448
 64 O    -0.05615    0.00436    0.00455
 65 O     0.00002    0.13723   -0.04635
 66 O    -0.00002   -0.03806    0.01966
 67 Mn   -0.00096    0.05372   -0.21649
 68 Mn    0.00137   -0.53489    0.00894
 69 O     0.00660    0.11956    0.65100
 70 O    -0.00603    0.11642    0.65597
 71 O     0.00059    0.01882    0.18767
 72 N     0.00150    1.79895    0.77024
 73 N     0.02256    0.09957   -0.14861
 74 O    -0.02723   -0.17370    0.47708
 75 O     0.00085   -0.14056    0.93858

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138647    3.342986   22.742685    ( 0.0000,  0.0000,  0.0000)
  73 N      3.119683    1.243563   23.120240    ( 0.0000,  0.0000,  0.0000)
  74 O      3.091145    0.966651   24.228334    ( 0.0000,  0.0000,  0.0000)
  75 O      3.144216    4.358372   23.402600    ( 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  21:09:38  -3.32   +inf  -572.038689    3      1      
iter:   2  21:13:24  -3.43  -2.96  -572.263657    3      1      
iter:   3  21:17:10  -3.32  -2.51  -572.422826    4      1      
iter:   4  21:20:56  -3.29  -2.37  -572.710487    4      1      
iter:   5  21:24:43  -3.53  -2.21  -572.125307    3      1      
iter:   6  21:28:29  -3.84  -2.71  -572.128300    3      1      
iter:   7  21:32:16  -4.16  -2.65  -572.036730    3      1      
iter:   8  21:36:01  -4.50  -3.03  -572.031371    3      1      
iter:   9  21:39:48  -5.03  -3.24  -572.037429    2      1      
iter:  10  21:43:34  -5.01  -3.05  -572.026223    2      1      
iter:  11  21:47:19  -5.00  -3.50  -572.034090    3      1      
iter:  12  21:51:05  -5.08  -3.08  -572.027817    3      1      
iter:  13  21:54:51  -5.41  -3.25  -572.022535    2      1      
iter:  14  21:58:36  -5.40  -4.09  -572.025073    2      1      
iter:  15  22:02:22  -5.46  -3.36  -572.026224    2      1      
iter:  16  22:06:07  -5.53  -3.37  -572.024936    2      1      
iter:  17  22:09:52  -5.52  -3.27  -572.024494    2      1      
iter:  18  22:13:37  -5.45  -3.49  -572.021731    2      1      
iter:  19  22:17:23  -5.95  -3.80  -572.021455    2      1      
iter:  20  22:21:08  -5.51  -4.02  -572.024486    2      1      
iter:  21  22:24:53  -5.75  -3.45  -572.022603    2      1      
iter:  22  22:28:38  -5.83  -3.63  -572.023868    2      1      
iter:  23  22:32:23  -5.88  -3.67  -572.022283    2      1      
iter:  24  22:36:09  -5.95  -3.63  -572.022400    2      1      
iter:  25  22:39:55  -5.94  -3.68  -572.020965    2      1      
iter:  26  22:43:41  -5.83  -3.93  -572.022057    2      1      
iter:  27  22:47:28  -5.98  -3.86  -572.022360    2      1      
iter:  28  22:51:14  -6.03  -3.78  -572.022800    2      1      
iter:  29  22:54:59  -6.36  -3.75  -572.022023    2      1      
iter:  30  22:58:46  -6.42  -3.74  -572.021668    2      1      
iter:  31  23:02:31  -6.23  -4.08  -572.021491    2      1      
iter:  32  23:06:16  -5.79  -3.94  -572.023085    2      1      
iter:  33  23:10:01  -6.12  -3.66  -572.021867    2      1      
iter:  34  23:13:46  -6.18  -4.09  -572.021732    2      1      
iter:  35  23:17:31  -6.60  -3.70  -572.021649    2      1      
iter:  36  23:21:17  -6.70  -4.22  -572.021684    2      1      
iter:  37  23:25:02  -6.78  -4.08  -572.022141    2      1      
iter:  38  23:28:47  -6.07  -3.89  -572.022527    2      1      
iter:  39  23:32:33  -5.80  -3.85  -572.021387    2      1      
iter:  40  23:36:18  -6.24  -3.86  -572.021781    2      1      
iter:  41  23:40:03  -6.44  -4.00  -572.021671    2      1      
iter:  42  23:43:48  -6.31  -4.07  -572.022148    2      1      
iter:  43  23:47:34  -6.47  -3.77  -572.021508    2      1      
iter:  44  23:51:20  -6.60  -4.25  -572.021183    2      1      
iter:  45  23:55:05  -6.28  -4.08  -572.022199    2      1      
iter:  46  23:58:50  -6.24  -3.91  -572.021532    2      1      
iter:  47  00:02:36  -6.73  -4.20  -572.021826    2      1      
iter:  48  00:06:22  -6.85  -4.19  -572.021453    2      1      
iter:  49  00:10:07  -7.13  -4.19  -572.021534    2      1      
iter:  50  00:13:53  -7.29  -4.33  -572.021587    2      1      
iter:  51  00:17:37  -7.09  -4.17  -572.021776    2      1      
iter:  52  00:21:22  -7.28  -4.40  -572.021515    2      1      
iter:  53  00:25:08  -6.71  -4.45  -572.021114    2      1      
iter:  54  00:28:54  -6.82  -4.00  -572.021481    2      1      
iter:  55  00:32:39  -6.61  -4.29  -572.021440    2      1      
iter:  56  00:36:23  -6.78  -4.27  -572.021545    2      1      
iter:  57  00:40:07  -6.90  -4.16  -572.021708    2      1      
iter:  58  00:43:51  -7.07  -4.43  -572.021431    2      1      
iter:  59  00:47:35  -7.44  -4.63  -572.021333    2      1      

Converged after 59 iterations.

Dipole moment: (-45.147747, -28.374364, 0.527239) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +358.170578
Potential:     -481.449016
External:        +0.000000
XC:            -475.963925
Entropy (-ST):   -3.057041
Local:          +28.749551
--------------------------
Free energy:   -573.549853
Extrapolated:  -572.021333

Fermi level: -5.49460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.51334    0.12149
  0   334     -5.49263    0.11002
  0   335     -5.47569    0.10063
  0   336     -5.45565    0.08974

  1   333     -5.54060    0.27245
  1   334     -5.53128    0.26253
  1   335     -5.51421    0.24394
  1   336     -5.50384    0.23248



Forces in eV/Ang:
  0 O    -0.00001    0.01571    1.65695
  1 Mn    0.00002   -0.00034   -2.29134
  2 Mn    0.00001   -0.00015    2.77338
  3 O    -0.92244   -0.00299   -1.01850
  4 O     0.92243   -0.00299   -1.01850
  5 O    -0.00002   -0.02829    0.39336
  6 O    -0.00001   -0.04834   -0.68334
  7 Mn   -0.00002    0.15852    0.11920
  8 Mn    0.00004    0.14169    0.00450
  9 O    -0.01920   -0.02351    0.04857
 10 O     0.01919   -0.02350    0.04858
 11 O     0.00004    0.26529    0.27980
 12 O     0.00009    0.05896   -0.04699
 13 Mn   -0.00073   -0.08931    0.03646
 14 Mn   -0.00002    0.03054   -0.00199
 15 O    -0.01504    0.00550   -0.01284
 16 O     0.01500    0.00557   -0.01291
 17 O     0.00001    0.06366   -0.15517
 18 O     0.00001    0.00058   -0.06947
 19 Mn   -0.00191   -0.21574   -0.32193
 20 Mn    0.00080   -0.06614   -0.50290
 21 O     0.00764    0.22040    0.09138
 22 O    -0.01277    0.21297    0.08826
 23 O     0.00484    0.02120    0.36872
 24 O    -0.00001   -0.00383    1.72740
 25 Mn    0.00004   -0.05506   -2.50238
 26 Mn    0.00001   -0.00144    2.78768
 27 O    -0.91894    0.00163   -1.02036
 28 O     0.91890    0.00163   -1.02034
 29 O     0.00000    0.00367    0.36113
 30 O    -0.00001    0.03213   -0.69584
 31 Mn    0.00004    0.01110    0.18681
 32 Mn   -0.00004   -0.03284   -0.70554
 33 O     0.06338   -0.08070   -0.07042
 34 O    -0.06339   -0.08072   -0.07042
 35 O    -0.00004   -0.15584    0.13845
 36 O    -0.00003   -0.01546   -0.02311
 37 Mn   -0.00071   -0.38912    0.10902
 38 Mn    0.00025   -0.00567    0.09667
 39 O    -0.02163   -0.02975    0.05845
 40 O     0.02150   -0.02984    0.05855
 41 O     0.00061   -0.00738    0.12745
 42 O     0.00021    0.09594    0.05866
 43 Mn    0.00076    0.14694   -0.33821
 44 Mn   -0.00242   -0.58000   -2.01697
 45 O     0.81293   -0.65390   -0.33005
 46 O    -0.81497   -0.64227   -0.33547
 47 O     0.00110   -0.05930    0.12468
 48 O     0.00000   -0.01957    1.64026
 49 Mn   -0.00001    0.07504   -2.47941
 50 Mn    0.00001    0.00085    2.74799
 51 O    -0.91544    0.00153   -1.01966
 52 O     0.91543    0.00153   -1.01966
 53 O     0.00001   -0.00614    0.41598
 54 O    -0.00000    0.01730   -0.61349
 55 Mn   -0.00003   -0.18278    0.15014
 56 Mn   -0.00001   -0.04320    0.07462
 57 O     0.05632    0.09891   -0.03374
 58 O    -0.05628    0.09891   -0.03375
 59 O    -0.00003   -0.04757    0.19795
 60 O     0.00037   -0.01823   -0.08439
 61 Mn   -0.00055    0.37047    0.18126
 62 Mn   -0.00006    0.05998    0.01609
 63 O     0.05686    0.00594    0.00427
 64 O    -0.05692    0.00605    0.00433
 65 O     0.00002    0.13828   -0.04419
 66 O    -0.00002   -0.03768    0.02002
 67 Mn   -0.00094    0.05659   -0.22064
 68 Mn    0.00134   -0.53186    0.00893
 69 O     0.00438    0.11855    0.65420
 70 O    -0.00386    0.11548    0.65908
 71 O     0.00057    0.01839    0.18629
 72 N    -0.00001    1.55319    0.56841
 73 N     0.01701    0.04212    0.04172
 74 O    -0.02720   -0.10782    0.23312
 75 O     0.00127    0.09874    1.13878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138660    3.347100   22.748591    ( 0.0000,  0.0000,  0.0000)
  73 N      3.119903    1.243275   23.126976    ( 0.0000,  0.0000,  0.0000)
  74 O      3.091209    0.965813   24.233521    ( 0.0000,  0.0000,  0.0000)
  75 O      3.144160    4.357859   23.407978    ( 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  03:55:55  -3.16   +inf  -573.436956    3      1      
iter:   2  03:59:40  -0.93  -2.09  -713.954518    3      1      
iter:   3  04:03:26  -1.90  -1.21  -587.071242    4      1      
iter:   4  04:07:12  -2.03  -1.65  -572.479807    4      1      
iter:   5  04:10:59  -2.68  -2.36  -572.525160    3      1      
iter:   6  04:14:45  -2.90  -2.31  -572.185006    3      1      
iter:   7  04:18:31  -2.69  -2.59  -572.493339    2      1      
iter:   8  04:22:17  -3.17  -2.35  -572.171238    3      1      
iter:   9  04:26:03  -3.59  -2.56  -572.076097    3      1      
iter:  10  04:29:49  -3.96  -2.90  -572.043358    2      1      
iter:  11  04:33:35  -4.24  -3.44  -572.044180    2      1      
iter:  12  04:37:20  -4.41  -3.24  -572.042141    2      1      
iter:  13  04:41:04  -4.59  -3.54  -572.043778    2      1      
iter:  14  04:44:49  -4.73  -3.48  -572.039161    3      1      
iter:  15  04:48:35  -4.98  -3.38  -572.039596    2      1      
iter:  16  04:52:20  -5.26  -3.51  -572.039479    3      1      
iter:  17  04:56:06  -5.43  -3.63  -572.039629    2      1      
iter:  18  04:59:51  -5.71  -3.74  -572.039992    2      1      
iter:  19  05:03:36  -5.80  -3.56  -572.038718    2      1      
iter:  20  05:07:20  -5.66  -3.64  -572.037830    2      1      
iter:  21  05:11:05  -5.82  -3.79  -572.039227    2      1      
iter:  22  05:14:51  -5.50  -3.80  -572.039382    2      1      
iter:  23  05:18:37  -5.81  -3.73  -572.039706    2      1      
iter:  24  05:22:23  -6.16  -3.51  -572.038424    2      1      
iter:  25  05:26:09  -6.32  -3.81  -572.038646    2      1      
iter:  26  05:29:54  -6.26  -4.00  -572.037835    2      1      
iter:  27  05:33:40  -6.05  -4.07  -572.038883    2      1      
iter:  28  05:37:25  -6.29  -3.62  -572.038581    2      1      
iter:  29  05:41:11  -5.96  -3.98  -572.038847    2      1      
iter:  30  05:44:56  -5.90  -3.84  -572.038552    2      1      
iter:  31  05:48:42  -6.05  -3.99  -572.037833    2      1      
iter:  32  05:52:29  -6.41  -3.90  -572.037687    2      1      
iter:  33  05:56:15  -6.08  -4.22  -572.039115    2      1      
iter:  34  06:00:00  -5.96  -3.66  -572.037471    2      1      
iter:  35  06:03:45  -6.40  -3.81  -572.037983    2      1      
iter:  36  06:07:31  -6.75  -4.19  -572.037497    2      1      
iter:  37  06:11:16  -6.96  -4.38  -572.037775    2      1      
iter:  38  06:15:00  -7.38  -4.48  -572.037611    2      1      
iter:  39  06:18:45  -7.38  -4.64  -572.037773    2      1      
iter:  40  06:22:31  -7.19  -4.52  -572.037892    2      1      
iter:  41  06:26:17  -7.21  -4.35  -572.037434    2      1      
iter:  42  06:30:03  -7.69  -4.56  -572.037668    2      1      

Converged after 42 iterations.

Dipole moment: (-45.147491, -28.378642, 0.536810) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +358.516553
Potential:     -481.738566
External:        +0.000000
XC:            -476.040489
Entropy (-ST):   -3.058015
Local:          +28.753841
--------------------------
Free energy:   -573.566675
Extrapolated:  -572.037668

Fermi level: -5.48513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.50346    0.12127
  0   334     -5.48299    0.10992
  0   335     -5.46618    0.10062
  0   336     -5.44625    0.08978

  1   333     -5.53046    0.27175
  1   334     -5.52160    0.26231
  1   335     -5.50459    0.24378
  1   336     -5.49408    0.23216



Forces in eV/Ang:
  0 O    -0.00002    0.01738    1.65812
  1 Mn    0.00002    0.00111   -2.29214
  2 Mn    0.00002    0.00116    2.77216
  3 O    -0.92187   -0.00195   -1.01789
  4 O     0.92187   -0.00196   -1.01790
  5 O    -0.00002   -0.02714    0.39130
  6 O    -0.00002   -0.04777   -0.68404
  7 Mn   -0.00002    0.15934    0.11875
  8 Mn    0.00004    0.14334    0.00439
  9 O    -0.01951   -0.02285    0.04829
 10 O     0.01950   -0.02284    0.04831
 11 O     0.00004    0.26603    0.27974
 12 O     0.00009    0.06013   -0.04848
 13 Mn   -0.00074   -0.09196    0.04044
 14 Mn   -0.00001    0.03058   -0.00218
 15 O    -0.01550    0.00586   -0.01292
 16 O     0.01546    0.00593   -0.01299
 17 O    -0.00002    0.06414   -0.15600
 18 O    -0.00000    0.00160   -0.06809
 19 Mn   -0.00188   -0.21608   -0.32510
 20 Mn    0.00092   -0.06088   -0.51144
 21 O     0.00550    0.22541    0.09608
 22 O    -0.01058    0.21818    0.09316
 23 O     0.00482    0.02061    0.37088
 24 O    -0.00001   -0.00527    1.72861
 25 Mn    0.00005   -0.05492   -2.50552
 26 Mn   -0.00000   -0.00274    2.78653
 27 O    -0.91809    0.00168   -1.01952
 28 O     0.91809    0.00165   -1.01952
 29 O    -0.00000    0.00271    0.35923
 30 O    -0.00000    0.03169   -0.69640
 31 Mn    0.00004    0.01171    0.18671
 32 Mn   -0.00004   -0.03397   -0.70583
 33 O     0.06306   -0.08027   -0.07073
 34 O    -0.06307   -0.08030   -0.07073
 35 O    -0.00004   -0.15627    0.13828
 36 O    -0.00004   -0.01540   -0.02323
 37 Mn   -0.00071   -0.38728    0.11157
 38 Mn    0.00025   -0.00648    0.09633
 39 O    -0.02180   -0.02923    0.05825
 40 O     0.02168   -0.02932    0.05835
 41 O     0.00061   -0.00479    0.12123
 42 O     0.00023    0.09528    0.06090
 43 Mn    0.00072    0.14545   -0.34219
 44 Mn   -0.00231   -0.60879   -2.01981
 45 O     0.79530   -0.64659   -0.30891
 46 O    -0.79733   -0.63518   -0.31401
 47 O     0.00108   -0.05964    0.12843
 48 O     0.00000   -0.01974    1.64176
 49 Mn   -0.00001    0.07344   -2.48010
 50 Mn   -0.00000    0.00084    2.74644
 51 O    -0.91478    0.00050   -1.01898
 52 O     0.91478    0.00049   -1.01898
 53 O     0.00001   -0.00626    0.41367
 54 O     0.00000    0.01715   -0.61319
 55 Mn   -0.00004   -0.18424    0.14982
 56 Mn   -0.00001   -0.04414    0.07468
 57 O     0.05595    0.09783   -0.03392
 58 O    -0.05591    0.09783   -0.03392
 59 O    -0.00003   -0.04792    0.19780
 60 O     0.00037   -0.01766   -0.08624
 61 Mn   -0.00054    0.36838    0.17912
 62 Mn   -0.00006    0.06110    0.01574
 63 O     0.05681    0.00489    0.00429
 64 O    -0.05688    0.00500    0.00435
 65 O     0.00003    0.13845   -0.04265
 66 O    -0.00003   -0.03771    0.02133
 67 Mn   -0.00094    0.05868   -0.22570
 68 Mn    0.00134   -0.53338    0.00959
 69 O     0.00121    0.11654    0.65816
 70 O    -0.00074    0.11355    0.66294
 71 O     0.00057    0.01761    0.18942
 72 N    -0.00221    1.35149    0.40833
 73 N     0.01283    0.07229   -0.07459
 74 O    -0.03615   -0.12770    0.35763
 75 O     0.00336    0.30274    1.29208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138658    3.350488   22.754144    ( 0.0000,  0.0000,  0.0000)
  73 N      3.120025    1.242922   23.134936    ( 0.0000,  0.0000,  0.0000)
  74 O      3.091228    0.965082   24.238951    ( 0.0000,  0.0000,  0.0000)
  75 O      3.144116    4.358175   23.414645    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:40:44  -3.22   +inf  -572.993049    3      1      
iter:   2  09:44:30  -1.21  -2.17  -680.859894    3      1      
iter:   3  09:48:16  -1.95  -1.29  -579.333553    3      1      
iter:   4  09:52:01  -2.32  -1.80  -572.609686    4      1      
iter:   5  09:55:47  -2.76  -2.26  -572.281849    3      1      
iter:   6  09:59:32  -3.12  -2.48  -572.328791    3      1      
iter:   7  10:03:17  -3.15  -2.44  -572.279635    3      1      
iter:   8  10:07:02  -3.17  -2.54  -572.208637    3      1      
iter:   9  10:10:47  -3.39  -2.54  -572.214273    3      1      
iter:  10  10:14:33  -3.91  -2.55  -572.060544    2      1      
iter:  11  10:18:18  -4.16  -3.43  -572.078677    3      1      
iter:  12  10:22:03  -4.27  -2.96  -572.061448    3      1      
iter:  13  10:25:49  -4.64  -3.34  -572.064417    3      1      
iter:  14  10:29:35  -4.62  -3.12  -572.072760    2      1      
iter:  15  10:33:20  -5.06  -3.10  -572.058828    2      1      
iter:  16  10:37:06  -4.37  -3.44  -572.114518    3      1      
iter:  17  10:40:50  -4.54  -2.75  -572.057712    3      1      
iter:  18  10:44:35  -4.69  -3.36  -572.086013    2      1      
iter:  19  10:48:20  -4.98  -2.90  -572.054456    2      1      
iter:  20  10:52:06  -5.42  -3.83  -572.056199    2      1      
iter:  21  10:55:52  -5.47  -3.74  -572.057573    2      1      
iter:  22  10:59:38  -6.24  -3.42  -572.056133    2      1      
iter:  23  11:03:25  -6.24  -3.53  -572.055141    2      1      
iter:  24  11:07:10  -5.33  -3.97  -572.057175    2      1      
iter:  25  11:10:55  -5.55  -3.40  -572.055208    2      1      
iter:  26  11:14:41  -5.73  -3.82  -572.055338    2      1      
iter:  27  11:18:28  -6.09  -3.51  -572.055217    2      1      
iter:  28  11:22:15  -5.87  -3.71  -572.054038    2      1      
iter:  29  11:26:00  -5.76  -3.97  -572.055665    2      1      
iter:  30  11:29:46  -5.95  -3.65  -572.054018    2      1      
iter:  31  11:33:31  -6.37  -3.83  -572.054002    2      1      
iter:  32  11:37:16  -6.46  -4.20  -572.054707    2      1      
iter:  33  11:41:02  -6.86  -4.20  -572.054043    2      1      
iter:  34  11:44:47  -6.86  -4.22  -572.053937    2      1      
iter:  35  11:48:33  -6.77  -4.40  -572.053899    2      1      
iter:  36  11:52:19  -7.54  -4.25  -572.053935    2      1      

Converged after 36 iterations.

Dipole moment: (-45.147297, -28.386438, 0.546596) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +358.749362
Potential:     -481.935923
External:        +0.000000
XC:            -476.090199
Entropy (-ST):   -3.059111
Local:          +28.752380
--------------------------
Free energy:   -573.583491
Extrapolated:  -572.053935

Fermi level: -5.47560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.49395    0.12128
  0   334     -5.47348    0.10993
  0   335     -5.45671    0.10065
  0   336     -5.43692    0.08989

  1   333     -5.52083    0.27163
  1   334     -5.51172    0.26192
  1   335     -5.49496    0.24366
  1   336     -5.48444    0.23203


