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

User:   hao@node490.cluster
Date:   Mon May 31 09:45:43 2021
Arch:   x86_64
Pid:    19352
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

Input parameters:
  h: 0.18
  kpts: [3 3 1]
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8
  valence: 6
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz
  cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Mn-setup:
  name: Manganese
  id: c9b4ded0a42dd1611dd32bf1d08664ba
  Z: 25
  valence: 15
  core: 10
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Mn.RPBE.gz
  cutoffs: 1.21(comp), 2.14(filt), 0.86(core), lmax=2
  valence states:
                energy  radius
    3s(2.00)   -85.954   1.275
    4s(2.00)    -5.040   1.275
    3p(6.00)   -54.618   1.281
    4p(0.00)    -1.367   1.281
    3d(5.00)    -6.715   1.138
    *d          20.497   1.138

  Using partial waves for Mn as LCAO basis

N-setup:
  name: Nitrogen
  id: ee8436d228dc42b9589ef0e60c8ce05c
  Z: 7
  valence: 5
  core: 2
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/N.RPBE.gz
  cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2
  valence states:
                energy  radius
    2s(2.00)   -18.658   0.603
    2p(3.00)    -7.050   0.529
    *s           8.553   0.603
    *p          20.161   0.529
    *d           0.000   0.577

  Using partial waves for N as LCAO basis

Reference energy: -859534.621067

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 2

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

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/9
   1:     0.00000000    0.33333333    0.00000000          2/9
   2:     0.33333333    0.00000000    0.00000000          2/9
   3:     0.33333333    0.33333333    0.00000000          4/9

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 36*48*180 grid
  Fine grid: 72*96*360 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 72*96*360 grid
  Using the RPBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [0, 1];
    FST axes: [2].
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 137.11 MiB
  Calculator: 1064.65 MiB
    Density: 76.14 MiB
      Arrays: 15.24 MiB
      Localized functions: 55.10 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.59 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.62 MiB
    Wavefunctions: 974.93 MiB
      Arrays psit_nG: 467.54 MiB
      Eigensolver: 498.14 MiB
      Projections: 1.68 MiB
      Projectors: 7.56 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.256224   24.482441    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.256830   25.583046    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.610288   22.721847    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:49:42  +0.81   +inf  -630.600128    3      1      
iter:   2  09:52:37  +0.02  -1.08  -668.692563    3      1      
iter:   3  09:55:30  +0.25  -1.06  -1024.628353    35     1      
iter:   4  09:58:25  +0.46  -0.89  -1034.014626    36     1      
iter:   5  10:01:19  -0.50  -0.88  -762.498574    36     1      
iter:   6  10:04:12  -0.38  -1.17  -669.095300    32     1      
iter:   7  10:07:06  +0.06  -1.16  -731.130904    38     1      
iter:   8  10:10:00  -0.00  -1.10  -684.817311    36     1      
iter:   9  10:12:54  -1.03  -1.13  -610.943199    35     1      
iter:  10  10:15:48  -0.41  -1.28  -691.649008    4      1      
iter:  11  10:18:42  -0.06  -1.11  -747.483221    35     1      
iter:  12  10:21:36  -0.47  -1.22  -616.356132    36     1      
iter:  13  10:24:31  -0.78  -1.29  -602.649315    37     1      
iter:  14  10:27:26  -1.05  -1.32  -590.035496    37     1      
iter:  15  10:30:19  -1.59  -1.37  -574.028744    3      1      
iter:  16  10:33:14  -1.95  -1.50  -571.978576    4      1      
iter:  17  10:36:08  -2.13  -1.54  -571.106151    3      1      
iter:  18  10:39:02  -2.00  -1.57  -573.073925    37     1      
iter:  19  10:41:56  -1.76  -1.56  -583.185689    3      1      
iter:  20  10:44:49  -1.65  -1.50  -571.879992    37     1      
iter:  21  10:47:43  -2.12  -1.66  -569.709969    4      1      
iter:  22  10:50:36  -1.97  -1.78  -572.453502    4      1      
iter:  23  10:53:29  -1.60  -1.80  -586.288799    37     1      
iter:  24  10:56:23  -2.08  -1.58  -575.639312    3      1      
iter:  25  10:59:17  -1.64  -1.75  -596.863501    3      1      
iter:  26  11:02:12  -1.78  -1.46  -570.777181    3      1      
iter:  27  11:05:05  -2.14  -2.06  -570.265632    3      1      
iter:  28  11:07:59  -2.85  -2.08  -570.042844    3      1      
iter:  29  11:10:52  -3.19  -2.14  -570.037458    3      1      
iter:  30  11:13:45  -3.05  -2.13  -570.354766    4      1      
iter:  31  11:16:39  -2.01  -2.10  -596.039858    4      1      
iter:  32  11:19:33  -1.95  -1.48  -570.551003    3      1      
iter:  33  11:22:26  -2.52  -2.07  -570.373965    3      1      
iter:  34  11:25:21  -2.64  -2.13  -570.419189    3      1      
iter:  35  11:28:15  -2.89  -2.11  -570.287276    4      1      
iter:  36  11:31:07  -3.38  -2.14  -570.130729    3      1      
iter:  37  11:34:01  -1.97  -2.16  -599.536915    3      1      
iter:  38  11:36:55  -2.06  -1.48  -569.969379    4      1      
iter:  39  11:39:48  -2.61  -2.23  -570.335852    3      1      
iter:  40  11:42:42  -2.96  -2.16  -570.198561    2      1      
iter:  41  11:45:35  -2.67  -2.24  -571.264307    4      1      
iter:  42  11:48:29  -2.77  -2.04  -570.279168    4      1      
iter:  43  11:51:22  -2.86  -2.21  -569.948456    3      1      
iter:  44  11:54:16  -2.96  -2.55  -570.293649    3      1      
iter:  45  11:57:09  -3.16  -2.29  -570.108184    3      1      
iter:  46  12:00:03  -3.79  -2.41  -569.884094    3      1      
iter:  47  12:02:55  -4.01  -2.68  -569.864279    2      1      
iter:  48  12:05:47  -3.51  -2.74  -570.055166    3      1      
iter:  49  12:08:41  -3.72  -2.43  -569.841823    3      1      
iter:  50  12:11:34  -4.15  -2.78  -569.822809    2      1      
iter:  51  12:14:28  -3.91  -2.87  -569.865760    3      1      
iter:  52  12:17:23  -4.04  -2.73  -569.849680    2      1      
iter:  53  12:20:17  -4.28  -2.79  -569.862085    2      1      
iter:  54  12:23:11  -4.05  -2.74  -569.865461    3      1      
iter:  55  12:26:06  -4.04  -2.74  -569.824756    3      1      
iter:  56  12:28:59  -4.44  -2.85  -569.830446    2      1      
iter:  57  12:31:53  -4.66  -2.89  -569.814873    2      1      
iter:  58  12:34:47  -4.33  -3.00  -569.819890    3      1      
iter:  59  12:37:40  -4.43  -2.93  -569.822989    3      1      
iter:  60  12:40:34  -4.55  -2.94  -569.818546    3      1      
iter:  61  12:43:28  -4.02  -3.00  -569.888864    3      1      
iter:  62  12:46:21  -4.17  -2.70  -569.807466    3      1      
iter:  63  12:49:16  -4.92  -3.04  -569.802542    2      1      
iter:  64  12:52:10  -5.20  -3.22  -569.803019    2      1      
iter:  65  12:55:04  -5.42  -3.24  -569.803245    2      1      
iter:  66  12:57:57  -5.79  -3.24  -569.802235    2      1      
iter:  67  13:00:50  -4.93  -3.23  -569.812115    3      1      
iter:  68  13:03:44  -4.75  -3.08  -569.814813    3      1      
iter:  69  13:06:37  -5.08  -3.08  -569.803544    2      1      
iter:  70  13:09:30  -5.39  -3.26  -569.803029    2      1      
iter:  71  13:12:23  -5.37  -3.31  -569.802876    2      1      
iter:  72  13:15:16  -5.84  -3.28  -569.803332    2      1      
iter:  73  13:18:10  -5.58  -3.32  -569.803362    3      1      
iter:  74  13:21:03  -5.27  -3.31  -569.802541    3      1      
iter:  75  13:23:57  -5.29  -3.27  -569.804121    2      1      
iter:  76  13:26:52  -5.44  -3.34  -569.804330    2      1      
iter:  77  13:29:45  -5.17  -3.35  -569.813598    2      1      
iter:  78  13:32:41  -5.36  -3.12  -569.801768    2      1      
iter:  79  13:35:38  -5.65  -3.35  -569.802688    3      1      
iter:  80  13:38:31  -5.54  -3.42  -569.803502    3      1      
iter:  81  13:41:26  -5.59  -3.42  -569.801164    2      1      
iter:  82  13:44:19  -5.84  -3.45  -569.801657    2      1      
iter:  83  13:47:13  -5.29  -3.50  -569.807695    2      1      
iter:  84  13:50:07  -5.23  -3.19  -569.808309    2      1      
iter:  85  13:53:01  -5.54  -3.24  -569.802503    3      1      
iter:  86  13:55:54  -5.73  -3.50  -569.802447    3      1      
iter:  87  13:58:48  -5.90  -3.51  -569.803076    2      1      
iter:  88  14:01:42  -6.39  -3.53  -569.802426    2      1      
iter:  89  14:04:36  -5.92  -3.59  -569.805329    2      1      
iter:  90  14:07:30  -5.32  -3.40  -569.806687    2      1      
iter:  91  14:10:24  -5.42  -3.18  -569.802909    2      1      
iter:  92  14:13:18  -5.76  -3.56  -569.802400    3      1      
iter:  93  14:16:12  -5.93  -3.62  -569.801331    2      1      
iter:  94  14:19:06  -6.57  -3.66  -569.801533    2      1      
iter:  95  14:21:59  -6.72  -3.73  -569.801608    2      1      
iter:  96  14:24:53  -5.82  -3.71  -569.807647    2      1      
iter:  97  14:27:46  -5.80  -3.34  -569.801488    2      1      
iter:  98  14:30:39  -6.11  -3.70  -569.801918    2      1      
iter:  99  14:33:33  -5.99  -3.69  -569.802465    2      1      
iter: 100  14:36:26  -6.22  -3.73  -569.801643    2      1      
iter: 101  14:39:19  -6.75  -3.79  -569.801785    2      1      
iter: 102  14:42:13  -6.28  -3.80  -569.801401    2      1      
iter: 103  14:45:07  -6.19  -3.58  -569.802298    2      1      
iter: 104  14:48:02  -6.47  -3.74  -569.801838    2      1      
iter: 105  14:50:56  -6.43  -3.82  -569.801775    2      1      
iter: 106  14:53:51  -6.18  -3.83  -569.802237    2      1      
iter: 107  14:56:45  -6.40  -3.78  -569.801941    2      1      
iter: 108  14:59:39  -6.29  -3.86  -569.803586    2      1      
iter: 109  15:02:33  -6.05  -3.67  -569.801460    2      1      
iter: 110  15:05:27  -6.31  -3.69  -569.801788    2      1      
iter: 111  15:08:20  -6.84  -3.88  -569.801762    2      1      
iter: 112  15:11:14  -6.33  -3.96  -569.801531    2      1      
iter: 113  15:14:06  -6.48  -3.89  -569.801804    2      1      
iter: 114  15:17:01  -6.58  -3.93  -569.801335    2      1      
iter: 115  15:19:57  -6.19  -3.94  -569.803455    2      1      
iter: 116  15:22:51  -6.21  -3.67  -569.801909    2      1      
iter: 117  15:25:46  -6.79  -3.89  -569.801819    2      1      
iter: 118  15:28:39  -6.75  -4.08  -569.801932    2      1      
iter: 119  15:31:33  -7.00  -4.08  -569.801763    2      1      
iter: 120  15:34:26  -7.34  -4.13  -569.801928    2      1      
iter: 121  15:37:20  -6.53  -4.14  -569.801257    2      1      
iter: 122  15:40:14  -6.31  -3.84  -569.802431    2      1      
iter: 123  15:43:08  -6.64  -3.81  -569.801760    2      1      
iter: 124  15:46:01  -7.02  -4.21  -569.801721    2      1      
iter: 125  15:48:54  -7.30  -4.23  -569.801802    2      1      
iter: 126  15:51:49  -7.96  -4.21  -569.801715    2      1      

Converged after 126 iterations.

Dipole moment: (-45.164241, -28.872378, -0.066453) |e|*Ang

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

Kinetic:       +350.244882
Potential:     -476.697846
External:        +0.000000
XC:            -470.257402
Entropy (-ST):   -2.914053
Local:          +28.365677
--------------------------
Free energy:   -571.258742
Extrapolated:  -569.801715

Fermi level: -6.09939

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.14218    0.13453
  0   331     -6.09752    0.11007
  0   332     -6.08234    0.10166
  0   333     -6.05799    0.08844

  1   330     -6.17785    0.30520
  1   331     -6.14324    0.27018
  1   332     -6.12535    0.25091
  1   333     -6.10059    0.22356



Forces in eV/Ang:
  0 O    -0.00000    0.00501    1.72861
  1 Mn    0.00000   -0.05663   -2.41864
  2 Mn   -0.00000    0.00265    2.76571
  3 O    -0.92303   -0.00165   -1.01604
  4 O     0.92303   -0.00165   -1.01604
  5 O     0.00000   -0.02719    0.28986
  6 O     0.00000   -0.03741   -0.69901
  7 Mn   -0.00000    0.13692    0.13415
  8 Mn   -0.00000    0.09352   -0.54106
  9 O     0.04353   -0.07230   -0.04228
 10 O    -0.04353   -0.07230   -0.04228
 11 O    -0.00000    0.22422    0.26938
 12 O     0.00000   -0.03603    0.07479
 13 Mn   -0.00000    0.00693   -0.03725
 14 Mn   -0.00000    0.05787   -0.02318
 15 O    -0.03976   -0.01648    0.05895
 16 O     0.03976   -0.01648    0.05895
 17 O     0.00000   -0.01713    0.03601
 18 O    -0.00000    0.08270    0.08407
 19 Mn    0.00000   -0.05166    0.13889
 20 Mn    0.00000   -0.06404   -0.55135
 21 O    -0.13005    0.13245    0.09388
 22 O     0.13005    0.13245    0.09388
 23 O     0.00000   -0.05844   -0.06991
 24 O     0.00000   -0.01452    1.68033
 25 Mn   -0.00000    0.04614   -2.53752
 26 Mn    0.00000   -0.00123    2.76901
 27 O    -0.92067   -0.00085   -1.01970
 28 O     0.92067   -0.00085   -1.01970
 29 O    -0.00000    0.02302    0.44450
 30 O    -0.00000    0.04580   -0.69354
 31 Mn    0.00000   -0.00556    0.17365
 32 Mn    0.00000   -0.10410   -0.22717
 33 O     0.08420    0.03731   -0.08996
 34 O    -0.08420    0.03731   -0.08996
 35 O     0.00000   -0.23874    0.23930
 36 O     0.00000   -0.05242   -0.11609
 37 Mn   -0.00000    0.03336   -0.03395
 38 Mn   -0.00000    0.01659    0.03496
 39 O     0.00467    0.01930   -0.03931
 40 O    -0.00467    0.01930   -0.03931
 41 O     0.00000   -0.03980    0.08206
 42 O     0.00000   -0.04252   -0.07944
 43 Mn    0.00000   -0.04681   -0.02415
 44 Mn   -0.00000    0.74988    0.57149
 45 O    -0.13596   -0.08207    0.49179
 46 O     0.13596   -0.08207    0.49179
 47 O     0.00000   -0.06529    0.08168
 48 O    -0.00000    0.00757    1.64910
 49 Mn    0.00000    0.00021   -2.42096
 50 Mn    0.00000   -0.00076    2.73032
 51 O    -0.91707    0.00225   -1.01505
 52 O     0.91707    0.00225   -1.01505
 53 O    -0.00000    0.00946    0.42369
 54 O     0.00000   -0.00559   -0.61243
 55 Mn    0.00000   -0.13815    0.18825
 56 Mn   -0.00000    0.05807    0.07017
 57 O     0.02193    0.04157    0.01500
 58 O    -0.02193    0.04157    0.01500
 59 O    -0.00000    0.03284    0.18870
 60 O    -0.00000    0.01330   -0.00515
 61 Mn   -0.00000    0.01867    0.07551
 62 Mn    0.00000   -0.13966   -0.01775
 63 O    -0.01037    0.00610   -0.07591
 64 O     0.01037    0.00610   -0.07591
 65 O     0.00000   -0.00169    0.10949
 66 O     0.00000   -0.04624    0.03280
 67 Mn   -0.00000    0.18668    0.01249
 68 Mn    0.00000   -0.13940    0.00702
 69 O     0.23572    0.28381   -0.31047
 70 O    -0.23572    0.28381   -0.31047
 71 O    -0.00000    0.04265   -0.01493
 72 N     0.00000   -1.11449    0.27460
 73 N    -0.00000    0.16744    0.81752
 74 O     0.00000   -0.27583   -1.26580

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.257397   24.481388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.257253   25.584443    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.607274   22.722034    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:09:10  -4.03   +inf  -569.935838    3      1      
iter:   2  16:12:04  -2.25  -2.60  -591.038115    3      1      
iter:   3  16:14:58  -2.75  -1.53  -570.204022    3      1      
iter:   4  16:17:51  -3.14  -2.40  -569.832322    3      1      
iter:   5  16:20:44  -3.49  -2.97  -569.804476    3      1      
iter:   6  16:23:37  -3.87  -3.53  -569.805962    3      1      
iter:   7  16:26:29  -4.10  -3.48  -569.803785    2      1      
iter:   8  16:29:23  -4.52  -3.40  -569.802792    2      1      
iter:   9  16:32:16  -4.82  -3.78  -569.802538    2      1      
iter:  10  16:35:09  -5.13  -3.96  -569.804382    2      1      
iter:  11  16:38:02  -5.14  -3.58  -569.802231    2      1      
iter:  12  16:40:55  -5.24  -3.76  -569.803359    2      1      
iter:  13  16:43:48  -5.49  -3.63  -569.803415    2      1      
iter:  14  16:46:41  -5.55  -3.77  -569.801533    2      1      
iter:  15  16:49:34  -5.77  -3.90  -569.801855    2      1      
iter:  16  16:52:28  -5.99  -3.83  -569.801550    2      1      
iter:  17  16:55:21  -5.88  -3.97  -569.803977    2      1      
iter:  18  16:58:15  -5.87  -3.59  -569.801566    3      1      
iter:  19  17:01:09  -6.33  -4.24  -569.801356    2      1      
iter:  20  17:04:02  -6.33  -4.13  -569.801624    2      1      
iter:  21  17:06:55  -6.21  -4.39  -569.801908    2      1      
iter:  22  17:09:49  -6.53  -4.08  -569.801530    2      1      
iter:  23  17:12:42  -6.93  -4.57  -569.801443    2      1      
iter:  24  17:15:35  -7.21  -4.35  -569.801626    2      1      
iter:  25  17:18:29  -7.09  -4.52  -569.801525    2      1      
iter:  26  17:21:22  -7.08  -4.50  -569.801423    2      1      
iter:  27  17:24:14  -6.97  -4.45  -569.801555    2      1      
iter:  28  17:27:07  -6.83  -4.52  -569.801650    2      1      
iter:  29  17:30:02  -7.00  -4.30  -569.801591    2      1      
iter:  30  17:32:54  -7.23  -4.48  -569.801356    2      1      
iter:  31  17:35:49  -7.47  -4.29  -569.801522    2      1      

Converged after 31 iterations.

Dipole moment: (-45.164486, -28.873348, -0.062316) |e|*Ang

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

Kinetic:       +349.544652
Potential:     -475.972423
External:        +0.000000
XC:            -470.229721
Entropy (-ST):   -2.913979
Local:          +28.312959
--------------------------
Free energy:   -571.258511
Extrapolated:  -569.801522

Fermi level: -6.09530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13795    0.13446
  0   331     -6.09326    0.10998
  0   332     -6.07820    0.10163
  0   333     -6.05376    0.08836

  1   330     -6.17383    0.30525
  1   331     -6.13915    0.27018
  1   332     -6.12137    0.25103
  1   333     -6.09650    0.22356



Forces in eV/Ang:
  0 O    -0.00000    0.00524    1.72934
  1 Mn    0.00000   -0.05631   -2.41633
  2 Mn   -0.00000    0.00314    2.76850
  3 O    -0.92258   -0.00136   -1.01411
  4 O     0.92258   -0.00136   -1.01411
  5 O     0.00000   -0.02700    0.29018
  6 O     0.00000   -0.03738   -0.69892
  7 Mn   -0.00000    0.13700    0.13395
  8 Mn   -0.00000    0.09351   -0.54054
  9 O     0.04333   -0.07235   -0.04236
 10 O    -0.04333   -0.07235   -0.04236
 11 O    -0.00000    0.22419    0.26949
 12 O     0.00000   -0.03599    0.07412
 13 Mn   -0.00000    0.00678   -0.03744
 14 Mn   -0.00000    0.05848   -0.02227
 15 O    -0.03948   -0.01587    0.05885
 16 O     0.03948   -0.01587    0.05885
 17 O     0.00000   -0.01610    0.03650
 18 O    -0.00000    0.08226    0.08481
 19 Mn    0.00000   -0.05140    0.14338
 20 Mn    0.00000   -0.06601   -0.55514
 21 O    -0.12933    0.13274    0.09535
 22 O     0.12933    0.13274    0.09535
 23 O     0.00000   -0.05805   -0.06528
 24 O     0.00000   -0.01461    1.68104
 25 Mn   -0.00000    0.04627   -2.53563
 26 Mn    0.00000   -0.00161    2.77183
 27 O    -0.92026   -0.00076   -1.01778
 28 O     0.92026   -0.00076   -1.01778
 29 O    -0.00000    0.02290    0.44495
 30 O    -0.00000    0.04576   -0.69353
 31 Mn    0.00000   -0.00552    0.17347
 32 Mn    0.00000   -0.10392   -0.22688
 33 O     0.08404    0.03741   -0.09010
 34 O    -0.08404    0.03741   -0.09010
 35 O     0.00000   -0.23867    0.23943
 36 O     0.00000   -0.05288   -0.11633
 37 Mn   -0.00000    0.03436   -0.03353
 38 Mn   -0.00000    0.01616    0.03580
 39 O     0.00497    0.01928   -0.03946
 40 O    -0.00497    0.01928   -0.03946
 41 O     0.00000   -0.04046    0.08000
 42 O     0.00000   -0.04201   -0.07869
 43 Mn    0.00000   -0.04758   -0.02007
 44 Mn   -0.00000    0.74045    0.55527
 45 O    -0.13420   -0.08459    0.49075
 46 O     0.13420   -0.08459    0.49075
 47 O     0.00000   -0.06547    0.08654
 48 O    -0.00000    0.00742    1.64978
 49 Mn    0.00000   -0.00023   -2.41891
 50 Mn    0.00000   -0.00088    2.73307
 51 O    -0.91666    0.00188   -1.01313
 52 O     0.91666    0.00188   -1.01313
 53 O    -0.00000    0.00939    0.42413
 54 O     0.00000   -0.00555   -0.61211
 55 Mn    0.00000   -0.13829    0.18804
 56 Mn   -0.00000    0.05792    0.07016
 57 O     0.02171    0.04153    0.01489
 58 O    -0.02171    0.04153    0.01489
 59 O    -0.00000    0.03282    0.18877
 60 O    -0.00000    0.01381   -0.00574
 61 Mn   -0.00000    0.01754    0.07451
 62 Mn    0.00000   -0.13996   -0.01756
 63 O    -0.01007    0.00562   -0.07598
 64 O     0.01007    0.00562   -0.07598
 65 O     0.00000   -0.00203    0.11063
 66 O     0.00000   -0.04614    0.03333
 67 Mn   -0.00000    0.18587    0.01581
 68 Mn    0.00000   -0.13651    0.00508
 69 O     0.23459    0.28414   -0.30408
 70 O    -0.23459    0.28414   -0.30408
 71 O    -0.00000    0.04292   -0.01251
 72 N     0.00000   -1.11803    0.59960
 73 N    -0.00000    0.16897    0.48386
 74 O     0.00000   -0.26592   -1.25877

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.257744   24.482468    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.257509   25.583671    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.605843   22.721943    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:49:52  -4.24   +inf  -569.869965    3      1      
iter:   2  19:52:46  -2.66  -2.80  -575.993254    4      1      
iter:   3  19:55:39  -2.99  -1.77  -570.293642    4      1      
iter:   4  19:58:33  -3.41  -2.35  -569.837842    3      1      
iter:   5  20:01:25  -3.84  -3.00  -569.803129    3      1      
iter:   6  20:04:18  -4.18  -3.66  -569.805664    2      1      
iter:   7  20:07:11  -4.68  -3.39  -569.803342    3      1      
iter:   8  20:10:04  -4.86  -3.81  -569.805002    3      1      
iter:   9  20:12:58  -5.14  -3.49  -569.802712    2      1      
iter:  10  20:15:52  -5.36  -3.97  -569.802297    2      1      
iter:  11  20:18:46  -5.61  -4.11  -569.803465    2      1      
iter:  12  20:21:39  -5.76  -3.80  -569.801943    2      1      
iter:  13  20:24:34  -6.08  -4.04  -569.802816    2      1      
iter:  14  20:27:28  -6.11  -3.90  -569.802354    2      1      
iter:  15  20:30:21  -6.48  -4.16  -569.802579    2      1      
iter:  16  20:33:15  -6.59  -4.02  -569.802487    2      1      
iter:  17  20:36:09  -6.64  -3.93  -569.802126    2      1      
iter:  18  20:39:02  -6.48  -3.97  -569.803051    2      1      
iter:  19  20:41:56  -6.03  -3.87  -569.801957    3      1      
iter:  20  20:44:48  -5.92  -3.91  -569.802429    3      1      
iter:  21  20:47:41  -6.23  -3.99  -569.801962    2      1      
iter:  22  20:50:35  -6.69  -4.12  -569.802140    2      1      
iter:  23  20:53:28  -7.06  -4.29  -569.802309    2      1      
iter:  24  20:56:21  -7.48  -4.21  -569.802042    2      1      

Converged after 24 iterations.

Dipole moment: (-45.164976, -28.869829, -0.076543) |e|*Ang

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

Kinetic:       +350.038896
Potential:     -476.384246
External:        +0.000000
XC:            -470.316849
Entropy (-ST):   -2.913463
Local:          +28.316889
--------------------------
Free energy:   -571.258774
Extrapolated:  -569.802042

Fermi level: -6.10930

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.15206    0.13451
  0   331     -6.10739    0.11005
  0   332     -6.09234    0.10171
  0   333     -6.06794    0.08846

  1   330     -6.18782    0.30525
  1   331     -6.15313    0.27016
  1   332     -6.13526    0.25090
  1   333     -6.11026    0.22329



Forces in eV/Ang:
  0 O    -0.00000    0.00412    1.73078
  1 Mn    0.00000   -0.05725   -2.41807
  2 Mn   -0.00000    0.00237    2.76922
  3 O    -0.92290   -0.00202   -1.01358
  4 O     0.92290   -0.00202   -1.01358
  5 O     0.00000   -0.02769    0.28891
  6 O     0.00000   -0.03713   -0.69865
  7 Mn   -0.00000    0.13668    0.13388
  8 Mn   -0.00000    0.09287   -0.54050
  9 O     0.04349   -0.07259   -0.04204
 10 O    -0.04349   -0.07259   -0.04204
 11 O    -0.00000    0.22413    0.26967
 12 O     0.00000   -0.03641    0.07507
 13 Mn   -0.00000    0.00669   -0.03712
 14 Mn   -0.00000    0.05820   -0.02270
 15 O    -0.03953   -0.01630    0.05897
 16 O     0.03953   -0.01630    0.05897
 17 O     0.00000   -0.01721    0.03579
 18 O    -0.00000    0.08234    0.08516
 19 Mn    0.00000   -0.05204    0.13249
 20 Mn    0.00000   -0.06359   -0.55642
 21 O    -0.12789    0.13213    0.09053
 22 O     0.12789    0.13213    0.09053
 23 O     0.00000   -0.05916   -0.07395
 24 O     0.00000   -0.01351    1.68256
 25 Mn   -0.00000    0.04628   -2.53545
 26 Mn    0.00000   -0.00083    2.77251
 27 O    -0.92053   -0.00079   -1.01719
 28 O     0.92053   -0.00079   -1.01719
 29 O    -0.00000    0.02360    0.44356
 30 O    -0.00000    0.04552   -0.69321
 31 Mn    0.00000   -0.00557    0.17334
 32 Mn    0.00000   -0.10333   -0.22691
 33 O     0.08411    0.03738   -0.08968
 34 O    -0.08411    0.03738   -0.08968
 35 O     0.00000   -0.23859    0.23972
 36 O     0.00000   -0.05261   -0.11519
 37 Mn   -0.00000    0.03407   -0.03316
 38 Mn   -0.00000    0.01639    0.03563
 39 O     0.00479    0.01932   -0.03974
 40 O    -0.00479    0.01932   -0.03974
 41 O     0.00000   -0.04000    0.08038
 42 O     0.00000   -0.04174   -0.07916
 43 Mn    0.00000   -0.04754   -0.02690
 44 Mn   -0.00000    0.73317    0.54696
 45 O    -0.13221   -0.08139    0.48215
 46 O     0.13221   -0.08139    0.48215
 47 O     0.00000   -0.06462    0.08129
 48 O    -0.00000    0.00744    1.65124
 49 Mn   -0.00000    0.00069   -2.42063
 50 Mn    0.00000   -0.00088    2.73428
 51 O    -0.91698    0.00254   -1.01256
 52 O     0.91698    0.00254   -1.01256
 53 O    -0.00000    0.00935    0.42258
 54 O     0.00000   -0.00561   -0.61265
 55 Mn    0.00000   -0.13789    0.18797
 56 Mn   -0.00000    0.05793    0.07015
 57 O     0.02191    0.04177    0.01525
 58 O    -0.02191    0.04177    0.01525
 59 O    -0.00000    0.03280    0.18930
 60 O    -0.00000    0.01416   -0.00481
 61 Mn   -0.00000    0.01778    0.07475
 62 Mn    0.00000   -0.13965   -0.01760
 63 O    -0.00982    0.00581   -0.07591
 64 O     0.00982    0.00581   -0.07591
 65 O     0.00000   -0.00223    0.11073
 66 O     0.00000   -0.04675    0.03373
 67 Mn   -0.00000    0.18767    0.00751
 68 Mn    0.00000   -0.13663    0.00037
 69 O     0.23396    0.28177   -0.30690
 70 O    -0.23396    0.28177   -0.30690
 71 O    -0.00000    0.04291   -0.02606
 72 N     0.00000   -1.11825    0.42813
 73 N    -0.00000    0.17529    0.65235
 74 O     0.00000   -0.26176   -1.27425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.258877   24.483735    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.258218   25.582863    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.602404   22.721751    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:40:54  -3.58   +inf  -570.678006    4      1      
iter:   2  22:43:49  -1.31  -2.20  -670.326970    3      1      
iter:   3  22:46:42  -2.09  -1.27  -579.452739    4      1      
iter:   4  22:49:35  -2.27  -1.70  -570.535743    3      1      
iter:   5  22:52:29  -2.42  -2.27  -569.850569    3      1      
iter:   6  22:55:23  -2.87  -2.89  -569.854981    3      1      
iter:   7  22:58:16  -3.06  -2.78  -569.909744    3      1      
iter:   8  23:01:08  -3.42  -2.69  -569.834950    3      1      
iter:   9  23:04:01  -3.81  -2.87  -569.822369    3      1      
iter:  10  23:06:55  -3.81  -2.99  -570.116790    3      1      
iter:  11  23:09:49  -3.69  -2.43  -569.810040    3      1      
iter:  12  23:12:42  -4.24  -3.30  -569.807194    3      1      
iter:  13  23:15:36  -4.46  -3.39  -569.806683    3      1      
iter:  14  23:18:30  -4.75  -3.29  -569.804342    3      1      
iter:  15  23:21:23  -5.11  -3.69  -569.803047    3      1      
iter:  16  23:24:17  -5.36  -3.87  -569.802974    2      1      
iter:  17  23:27:11  -5.45  -3.99  -569.804052    2      1      
iter:  18  23:30:04  -5.49  -3.53  -569.801960    2      1      
iter:  19  23:32:58  -5.72  -3.75  -569.803891    2      1      
iter:  20  23:35:51  -5.83  -3.74  -569.802927    3      1      
iter:  21  23:38:45  -5.85  -3.76  -569.802430    3      1      
iter:  22  23:41:40  -6.02  -3.91  -569.802048    2      1      
iter:  23  23:44:33  -6.15  -4.02  -569.802513    2      1      
iter:  24  23:47:28  -6.57  -4.09  -569.802346    2      1      
iter:  25  23:50:22  -6.37  -4.07  -569.801508    2      1      
iter:  26  23:53:16  -6.17  -3.96  -569.801686    2      1      
iter:  27  23:56:10  -6.06  -3.76  -569.802313    2      1      
iter:  28  23:59:04  -6.57  -3.98  -569.802111    2      1      
iter:  29  00:01:58  -6.88  -4.16  -569.801881    2      1      
iter:  30  00:04:52  -7.26  -4.10  -569.801857    2      1      
iter:  31  00:07:45  -7.20  -4.28  -569.802106    2      1      
iter:  32  00:10:39  -7.11  -4.13  -569.802048    2      1      
iter:  33  00:13:32  -6.63  -4.07  -569.801371    2      1      
iter:  34  00:16:26  -6.11  -4.13  -569.801743    3      1      
iter:  35  00:19:21  -6.15  -3.78  -569.801466    3      1      
iter:  36  00:22:14  -6.68  -4.19  -569.801782    2      1      
iter:  37  00:25:08  -7.03  -4.12  -569.801564    2      1      
iter:  38  00:28:03  -7.70  -4.33  -569.801547    2      1      

Converged after 38 iterations.

Dipole moment: (-45.164850, -28.870927, -0.067303) |e|*Ang

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

Kinetic:       +350.502513
Potential:     -476.759853
External:        +0.000000
XC:            -470.403257
Entropy (-ST):   -2.913191
Local:          +28.315646
--------------------------
Free energy:   -571.258142
Extrapolated:  -569.801547

Fermi level: -6.10030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.14292    0.13444
  0   331     -6.09842    0.11007
  0   332     -6.08327    0.10167
  0   333     -6.05887    0.08842

  1   330     -6.17878    0.30521
  1   331     -6.14417    0.27020
  1   332     -6.12625    0.25089
  1   333     -6.10124    0.22327



Forces in eV/Ang:
  0 O    -0.00000    0.00376    1.72910
  1 Mn    0.00000   -0.05808   -2.41949
  2 Mn   -0.00000    0.00157    2.76845
  3 O    -0.92224   -0.00241   -1.01399
  4 O     0.92224   -0.00241   -1.01399
  5 O     0.00000   -0.02773    0.28949
  6 O     0.00000   -0.03732   -0.69912
  7 Mn   -0.00000    0.13694    0.13423
  8 Mn   -0.00000    0.09295   -0.54086
  9 O     0.04338   -0.07232   -0.04217
 10 O    -0.04338   -0.07232   -0.04217
 11 O    -0.00000    0.22418    0.27052
 12 O     0.00000   -0.03693    0.07481
 13 Mn   -0.00000    0.00610   -0.03781
 14 Mn   -0.00000    0.05905   -0.02261
 15 O    -0.03980   -0.01533    0.05930
 16 O     0.03980   -0.01533    0.05930
 17 O     0.00000   -0.01602    0.03818
 18 O    -0.00000    0.08303    0.08660
 19 Mn    0.00000   -0.05267    0.13502
 20 Mn    0.00000   -0.06427   -0.55655
 21 O    -0.13010    0.13240    0.09310
 22 O     0.13010    0.13240    0.09310
 23 O     0.00000   -0.05942   -0.07127
 24 O     0.00000   -0.01305    1.68085
 25 Mn   -0.00000    0.04632   -2.53603
 26 Mn    0.00000   -0.00003    2.77180
 27 O    -0.91993   -0.00075   -1.01782
 28 O     0.91993   -0.00075   -1.01782
 29 O    -0.00000    0.02360    0.44429
 30 O    -0.00000    0.04571   -0.69367
 31 Mn    0.00000   -0.00576    0.17360
 32 Mn    0.00000   -0.10342   -0.22746
 33 O     0.08402    0.03736   -0.08993
 34 O    -0.08402    0.03736   -0.08993
 35 O     0.00000   -0.23887    0.24081
 36 O     0.00000   -0.05369   -0.11484
 37 Mn   -0.00000    0.03318   -0.03340
 38 Mn    0.00000    0.01587    0.03500
 39 O     0.00441    0.01904   -0.03986
 40 O    -0.00441    0.01904   -0.03986
 41 O     0.00000   -0.04172    0.07929
 42 O     0.00000   -0.04257   -0.07639
 43 Mn    0.00000   -0.04924   -0.02990
 44 Mn   -0.00000    0.72222    0.52045
 45 O    -0.13131   -0.08361    0.48057
 46 O     0.13131   -0.08361    0.48057
 47 O     0.00000   -0.06445    0.08412
 48 O    -0.00000    0.00742    1.64943
 49 Mn   -0.00000    0.00146   -2.42239
 50 Mn    0.00000   -0.00089    2.73337
 51 O    -0.91629    0.00292   -1.01301
 52 O     0.91629    0.00292   -1.01301
 53 O    -0.00000    0.00935    0.42348
 54 O     0.00000   -0.00558   -0.61328
 55 Mn    0.00000   -0.13805    0.18825
 56 Mn   -0.00000    0.05815    0.06970
 57 O     0.02173    0.04152    0.01501
 58 O    -0.02173    0.04152    0.01501
 59 O    -0.00000    0.03291    0.18978
 60 O    -0.00000    0.01491   -0.00553
 61 Mn   -0.00000    0.02164    0.07340
 62 Mn    0.00000   -0.13991   -0.01825
 63 O    -0.01044    0.00482   -0.07591
 64 O     0.01044    0.00482   -0.07591
 65 O     0.00000   -0.00268    0.11333
 66 O     0.00000   -0.04540    0.03580
 67 Mn   -0.00000    0.18896    0.00647
 68 Mn    0.00000   -0.13439    0.00127
 69 O     0.23078    0.27984   -0.29952
 70 O    -0.23078    0.27984   -0.29952
 71 O    -0.00000    0.04344   -0.02480
 72 N     0.00000   -1.11327    0.10073
 73 N    -0.00000    0.17842    1.01789
 74 O     0.00000   -0.22585   -1.25842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.260229   24.483007    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.258871   25.584081    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.599368   22.721901    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:55:26  -3.61   +inf  -570.650791    3      1      
iter:   2  01:58:21  -1.41  -2.19  -673.133951    3      1      
iter:   3  02:01:13  -2.12  -1.24  -583.250643    4      1      
iter:   4  02:04:08  -2.19  -1.67  -570.810959    3      1      
iter:   5  02:07:02  -2.40  -2.23  -570.076152    3      1      
iter:   6  02:09:55  -2.79  -2.52  -569.821635    3      1      
iter:   7  02:12:50  -2.92  -3.10  -569.959548    2      1      
iter:   8  02:15:42  -3.40  -2.60  -569.818874    2      1      
iter:   9  02:18:36  -3.70  -3.00  -569.813126    2      1      
iter:  10  02:21:29  -4.02  -3.08  -569.840131    2      1      
iter:  11  02:24:22  -4.17  -3.05  -569.818107    3      1      
iter:  12  02:27:15  -4.33  -3.14  -569.804541    3      1      
iter:  13  02:30:08  -4.67  -3.54  -569.802981    2      1      
iter:  14  02:33:02  -4.87  -3.71  -569.802753    2      1      
iter:  15  02:35:56  -5.11  -3.94  -569.804547    2      1      
iter:  16  02:38:50  -5.10  -3.60  -569.801670    2      1      
iter:  17  02:41:44  -5.37  -3.78  -569.802115    2      1      
iter:  18  02:44:37  -5.57  -3.97  -569.803327    2      1      
iter:  19  02:47:30  -5.90  -3.70  -569.802674    2      1      
iter:  20  02:50:23  -6.09  -3.88  -569.802103    2      1      
iter:  21  02:53:17  -6.05  -4.12  -569.801754    2      1      
iter:  22  02:56:11  -6.17  -4.16  -569.801716    2      1      
iter:  23  02:59:04  -6.09  -4.14  -569.802186    2      1      
iter:  24  03:01:57  -6.10  -3.94  -569.801644    3      1      
iter:  25  03:04:50  -6.01  -3.97  -569.801580    2      1      
iter:  26  03:07:44  -6.30  -3.79  -569.801504    2      1      
iter:  27  03:10:38  -6.74  -4.32  -569.801701    2      1      
iter:  28  03:13:33  -7.23  -4.23  -569.801447    2      1      
iter:  29  03:16:27  -7.07  -4.45  -569.801513    2      1      
iter:  30  03:19:20  -7.11  -4.40  -569.801726    2      1      
iter:  31  03:22:13  -6.98  -4.13  -569.801419    2      1      
iter:  32  03:25:06  -6.79  -4.28  -569.801347    2      1      
iter:  33  03:27:58  -6.43  -4.24  -569.800998    2      1      
iter:  34  03:30:51  -6.71  -3.99  -569.801414    2      1      
iter:  35  03:33:44  -7.15  -4.54  -569.801391    2      1      
iter:  36  03:36:37  -7.53  -4.43  -569.801252    2      1      

Converged after 36 iterations.

Dipole moment: (-45.164630, -28.872706, -0.059063) |e|*Ang

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

Kinetic:       +350.152902
Potential:     -476.470367
External:        +0.000000
XC:            -470.339389
Entropy (-ST):   -2.913627
Local:          +28.312415
--------------------------
Free energy:   -571.258066
Extrapolated:  -569.801252

Fermi level: -6.09227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13455    0.13426
  0   331     -6.09000    0.10985
  0   332     -6.07521    0.10166
  0   333     -6.05045    0.08821

  1   330     -6.17079    0.30525
  1   331     -6.13609    0.27015
  1   332     -6.11847    0.25117
  1   333     -6.09370    0.22382



Forces in eV/Ang:
  0 O    -0.00000    0.00458    1.72892
  1 Mn    0.00000   -0.05731   -2.41652
  2 Mn   -0.00000    0.00216    2.76696
  3 O    -0.92198   -0.00196   -1.01455
  4 O     0.92198   -0.00196   -1.01455
  5 O     0.00000   -0.02734    0.28924
  6 O     0.00000   -0.03747   -0.69903
  7 Mn   -0.00000    0.13664    0.13394
  8 Mn   -0.00000    0.09338   -0.54036
  9 O     0.04385   -0.07234   -0.04231
 10 O    -0.04385   -0.07234   -0.04231
 11 O    -0.00000    0.22404    0.27023
 12 O     0.00000   -0.03715    0.07506
 13 Mn   -0.00000    0.00655   -0.03736
 14 Mn   -0.00000    0.05859   -0.02084
 15 O    -0.03974   -0.01627    0.06031
 16 O     0.03974   -0.01627    0.06031
 17 O     0.00000   -0.01586    0.04057
 18 O    -0.00000    0.08249    0.08595
 19 Mn    0.00000   -0.05201    0.14811
 20 Mn    0.00000   -0.06787   -0.55642
 21 O    -0.13036    0.13254    0.09708
 22 O     0.13036    0.13254    0.09708
 23 O     0.00000   -0.05885   -0.06533
 24 O     0.00000   -0.01404    1.68083
 25 Mn   -0.00000    0.04631   -2.53477
 26 Mn    0.00000   -0.00069    2.77026
 27 O    -0.91967   -0.00079   -1.01832
 28 O     0.91967   -0.00079   -1.01832
 29 O    -0.00000    0.02313    0.44399
 30 O    -0.00000    0.04587   -0.69362
 31 Mn    0.00000   -0.00549    0.17317
 32 Mn    0.00000   -0.10373   -0.22700
 33 O     0.08443    0.03738   -0.09012
 34 O    -0.08443    0.03738   -0.09012
 35 O     0.00000   -0.23851    0.24050
 36 O     0.00000   -0.05216   -0.11417
 37 Mn   -0.00000    0.03529   -0.03297
 38 Mn    0.00000    0.01568    0.03683
 39 O     0.00472    0.01928   -0.03885
 40 O    -0.00472    0.01928   -0.03885
 41 O     0.00000   -0.03963    0.07811
 42 O     0.00000   -0.04143   -0.07682
 43 Mn    0.00000   -0.05003   -0.01939
 44 Mn   -0.00000    0.70840    0.50441
 45 O    -0.13176   -0.08693    0.48380
 46 O     0.13176   -0.08693    0.48380
 47 O     0.00000   -0.06425    0.08832
 48 O    -0.00000    0.00757    1.64986
 49 Mn   -0.00000    0.00075   -2.41892
 50 Mn    0.00000   -0.00082    2.73157
 51 O    -0.91606    0.00251   -1.01358
 52 O     0.91606    0.00251   -1.01358
 53 O    -0.00000    0.00945    0.42339
 54 O     0.00000   -0.00549   -0.61294
 55 Mn    0.00000   -0.13804    0.18798
 56 Mn   -0.00000    0.05790    0.07024
 57 O     0.02227    0.04153    0.01485
 58 O    -0.02227    0.04153    0.01485
 59 O    -0.00000    0.03273    0.18975
 60 O    -0.00000    0.01450   -0.00449
 61 Mn   -0.00000    0.01593    0.07347
 62 Mn    0.00000   -0.13960   -0.01698
 63 O    -0.01022    0.00587   -0.07518
 64 O     0.01022    0.00587   -0.07518
 65 O     0.00000   -0.00285    0.11561
 66 O     0.00000   -0.04584    0.03510
 67 Mn   -0.00000    0.18695    0.01708
 68 Mn    0.00000   -0.12971    0.00128
 69 O     0.22767    0.27982   -0.29177
 70 O    -0.22767    0.27982   -0.29177
 71 O    -0.00000    0.04333   -0.01385
 72 N     0.00000   -1.13083    0.33030
 73 N    -0.00000    0.17714    0.77545
 74 O     0.00000   -0.20081   -1.23394

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.262225   24.484388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.260257   25.584230    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.594098   22.722380    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:08:43  -3.90   +inf  -569.973158    2      1      
iter:   2  04:11:37  -2.20  -2.55  -594.196739    3      1      
iter:   3  04:14:31  -2.58  -1.53  -570.061984    3      1      
iter:   4  04:17:26  -2.99  -2.51  -569.863689    3      1      
iter:   5  04:20:20  -3.51  -2.77  -569.804730    3      1      
iter:   6  04:23:13  -3.85  -3.40  -569.802330    2      1      
iter:   7  04:26:08  -4.19  -3.63  -569.800814    3      1      
iter:   8  04:29:01  -4.46  -3.72  -569.801505    2      1      
iter:   9  04:31:54  -4.06  -3.51  -569.854163    2      1      
iter:  10  04:34:48  -4.56  -2.81  -569.800534    3      1      
iter:  11  04:37:41  -5.20  -3.99  -569.800172    2      1      
iter:  12  04:40:35  -5.46  -3.94  -569.800128    2      1      
iter:  13  04:43:30  -5.79  -4.08  -569.800180    2      1      
iter:  14  04:46:24  -5.87  -4.29  -569.800272    2      1      
iter:  15  04:49:18  -6.22  -4.13  -569.799904    2      1      
iter:  16  04:52:12  -6.03  -3.94  -569.800635    2      1      
iter:  17  04:55:07  -5.88  -4.01  -569.801143    3      1      
iter:  18  04:58:01  -5.98  -3.74  -569.800234    3      1      
iter:  19  05:00:55  -6.41  -4.24  -569.799980    2      1      
iter:  20  05:03:49  -6.84  -4.31  -569.799951    2      1      
iter:  21  05:06:43  -7.07  -4.28  -569.800146    2      1      
iter:  22  05:09:36  -7.23  -4.43  -569.799928    2      1      
iter:  23  05:12:30  -6.90  -4.47  -569.800085    2      1      
iter:  24  05:15:25  -6.89  -4.27  -569.800045    2      1      
iter:  25  05:18:20  -6.38  -4.41  -569.800448    2      1      
iter:  26  05:21:14  -6.60  -4.13  -569.800197    2      1      
iter:  27  05:24:10  -7.00  -4.23  -569.799799    2      1      
iter:  28  05:27:04  -7.33  -4.25  -569.800001    2      1      
iter:  29  05:29:59  -7.67  -4.68  -569.799954    2      1      

Converged after 29 iterations.

Dipole moment: (-45.164414, -28.870726, -0.065497) |e|*Ang

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

Kinetic:       +350.383958
Potential:     -476.647374
External:        +0.000000
XC:            -470.395653
Entropy (-ST):   -2.913678
Local:          +28.315954
--------------------------
Free energy:   -571.256793
Extrapolated:  -569.799954

Fermi level: -6.09768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.14004    0.13430
  0   331     -6.09546    0.10988
  0   332     -6.08059    0.10164
  0   333     -6.05595    0.08826

  1   330     -6.17623    0.30528
  1   331     -6.14150    0.27015
  1   332     -6.12389    0.25117
  1   333     -6.09914    0.22385



Forces in eV/Ang:
  0 O    -0.00000    0.00438    1.73136
  1 Mn    0.00000   -0.05726   -2.41603
  2 Mn   -0.00000    0.00219    2.76907
  3 O    -0.92294   -0.00206   -1.01390
  4 O     0.92294   -0.00206   -1.01390
  5 O     0.00000   -0.02756    0.28899
  6 O     0.00000   -0.03749   -0.69946
  7 Mn   -0.00000    0.13684    0.13382
  8 Mn   -0.00000    0.09362   -0.53970
  9 O     0.04373   -0.07237   -0.04222
 10 O    -0.04373   -0.07237   -0.04222
 11 O    -0.00000    0.22430    0.26947
 12 O     0.00000   -0.03644    0.07463
 13 Mn   -0.00000    0.00722   -0.03786
 14 Mn   -0.00000    0.05786   -0.02120
 15 O    -0.03923   -0.01644    0.05942
 16 O     0.03923   -0.01644    0.05942
 17 O     0.00000   -0.01620    0.03733
 18 O    -0.00000    0.08212    0.08426
 19 Mn    0.00000   -0.05211    0.14241
 20 Mn    0.00000   -0.06608   -0.56037
 21 O    -0.12921    0.13235    0.09404
 22 O     0.12921    0.13235    0.09404
 23 O     0.00000   -0.05849   -0.07087
 24 O     0.00000   -0.01377    1.68304
 25 Mn   -0.00000    0.04636   -2.53388
 26 Mn    0.00000   -0.00064    2.77240
 27 O    -0.92058   -0.00077   -1.01754
 28 O     0.92058   -0.00077   -1.01754
 29 O    -0.00000    0.02336    0.44375
 30 O    -0.00000    0.04582   -0.69409
 31 Mn    0.00000   -0.00553    0.17330
 32 Mn    0.00000   -0.10405   -0.22619
 33 O     0.08436    0.03736   -0.08993
 34 O    -0.08436    0.03736   -0.08993
 35 O     0.00000   -0.23875    0.23947
 36 O     0.00000   -0.05186   -0.11556
 37 Mn   -0.00000    0.03616   -0.03292
 38 Mn   -0.00000    0.01610    0.03647
 39 O     0.00440    0.01909   -0.03874
 40 O    -0.00440    0.01909   -0.03874
 41 O     0.00000   -0.03999    0.07524
 42 O     0.00000   -0.04142   -0.07807
 43 Mn    0.00000   -0.04947   -0.02248
 44 Mn   -0.00000    0.69260    0.48396
 45 O    -0.13017   -0.08700    0.47677
 46 O     0.13017   -0.08700    0.47677
 47 O     0.00000   -0.06432    0.08138
 48 O    -0.00000    0.00741    1.65171
 49 Mn   -0.00000    0.00062   -2.41857
 50 Mn    0.00000   -0.00089    2.73386
 51 O    -0.91700    0.00257   -1.01292
 52 O     0.91700    0.00257   -1.01292
 53 O    -0.00000    0.00938    0.42299
 54 O     0.00000   -0.00555   -0.61327
 55 Mn    0.00000   -0.13809    0.18788
 56 Mn   -0.00000    0.05798    0.07100
 57 O     0.02216    0.04154    0.01488
 58 O    -0.02216    0.04154    0.01488
 59 O    -0.00000    0.03287    0.18854
 60 O    -0.00000    0.01409   -0.00511
 61 Mn   -0.00000    0.01322    0.07243
 62 Mn    0.00000   -0.13877   -0.01717
 63 O    -0.00993    0.00610   -0.07568
 64 O     0.00993    0.00610   -0.07568
 65 O     0.00000   -0.00138    0.11252
 66 O     0.00000   -0.04619    0.03380
 67 Mn   -0.00000    0.18620    0.01307
 68 Mn    0.00000   -0.12799   -0.00210
 69 O     0.22379    0.27583   -0.28482
 70 O    -0.22379    0.27583   -0.28482
 71 O    -0.00000    0.04270   -0.01653
 72 N     0.00000   -1.12545    0.21331
 73 N    -0.00000    0.19340    0.90352
 74 O     0.00000   -0.17405   -1.25351

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.265149   24.483246    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.262051   25.587067    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.588406   22.723183    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:47:01  -3.63   +inf  -570.088108    3      1      
iter:   2  06:49:55  -1.95  -2.42  -608.945813    3      1      
iter:   3  06:52:49  -2.37  -1.47  -570.300576    3      1      
iter:   4  06:55:42  -2.85  -2.32  -569.833651    3      1      
iter:   5  06:58:36  -3.23  -2.96  -569.808698    3      1      
iter:   6  07:01:30  -3.68  -3.24  -569.806385    3      1      
iter:   7  07:04:23  -4.02  -3.28  -569.799756    2      1      
iter:   8  07:07:15  -4.29  -3.62  -569.803767    3      1      
iter:   9  07:10:08  -4.47  -3.32  -569.800913    2      1      
iter:  10  07:13:02  -4.69  -3.63  -569.801003    3      1      
iter:  11  07:15:56  -4.85  -3.39  -569.800573    3      1      
iter:  12  07:18:50  -4.59  -3.36  -569.806301    3      1      
iter:  13  07:21:44  -4.83  -3.21  -569.799586    3      1      
iter:  14  07:24:37  -4.84  -3.64  -569.802584    2      1      
iter:  15  07:27:31  -5.30  -3.39  -569.798205    3      1      
iter:  16  07:30:24  -5.44  -3.67  -569.799329    2      1      
iter:  17  07:33:18  -5.84  -3.73  -569.798387    2      1      
iter:  18  07:36:11  -5.57  -3.92  -569.798644    3      1      
iter:  19  07:39:04  -5.53  -3.83  -569.798491    3      1      
iter:  20  07:41:56  -5.59  -3.64  -569.798208    3      1      
iter:  21  07:44:48  -5.51  -3.80  -569.802886    2      1      
iter:  22  07:47:40  -5.70  -3.46  -569.798467    2      1      
iter:  23  07:50:32  -6.42  -3.65  -569.797869    2      1      
iter:  24  07:53:24  -6.69  -3.99  -569.797817    2      1      
iter:  25  07:56:16  -6.47  -4.03  -569.798039    2      1      
iter:  26  07:59:08  -6.07  -3.99  -569.798355    2      1      
iter:  27  08:02:00  -5.97  -3.78  -569.797773    3      1      
iter:  28  08:04:51  -5.33  -4.09  -569.805913    2      1      
iter:  29  08:07:41  -5.39  -3.26  -569.797738    2      1      
iter:  30  08:10:33  -6.31  -4.04  -569.797916    2      1      
iter:  31  08:13:24  -6.80  -4.22  -569.797766    2      1      
iter:  32  08:16:16  -6.81  -4.39  -569.797839    2      1      
iter:  33  08:19:08  -7.12  -4.34  -569.797763    2      1      
iter:  34  08:21:59  -6.82  -4.39  -569.797969    2      1      
iter:  35  08:24:51  -6.67  -4.59  -569.797995    2      1      
iter:  36  08:27:43  -6.98  -4.29  -569.797682    2      1      
iter:  37  08:30:33  -7.10  -4.55  -569.797830    2      1      
iter:  38  08:33:25  -7.13  -4.55  -569.797790    2      1      
iter:  39  08:36:16  -7.32  -4.50  -569.797937    2      1      
iter:  40  08:39:08  -7.53  -4.56  -569.797781    2      1      

Converged after 40 iterations.

Dipole moment: (-45.164325, -28.872069, -0.057905) |e|*Ang

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

Kinetic:       +349.743629
Potential:     -476.128911
External:        +0.000000
XC:            -470.268445
Entropy (-ST):   -2.913752
Local:          +28.312822
--------------------------
Free energy:   -571.254657
Extrapolated:  -569.797781

Fermi level: -6.09066

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13280    0.13418
  0   331     -6.08824    0.10976
  0   332     -6.07360    0.10165
  0   333     -6.04873    0.08815

  1   330     -6.16925    0.30531
  1   331     -6.13451    0.27017
  1   332     -6.11693    0.25124
  1   333     -6.09223    0.22397



Forces in eV/Ang:
  0 O    -0.00000    0.00488    1.72947
  1 Mn    0.00000   -0.05665   -2.41627
  2 Mn   -0.00000    0.00246    2.76789
  3 O    -0.92254   -0.00171   -1.01390
  4 O     0.92254   -0.00171   -1.01390
  5 O     0.00000   -0.02738    0.28885
  6 O     0.00000   -0.03776   -0.69926
  7 Mn   -0.00000    0.13579    0.13389
  8 Mn   -0.00000    0.09248   -0.53959
  9 O     0.04367   -0.07307   -0.04196
 10 O    -0.04367   -0.07307   -0.04196
 11 O    -0.00000    0.22390    0.26992
 12 O     0.00000   -0.03699    0.07458
 13 Mn   -0.00000    0.00558   -0.03742
 14 Mn   -0.00000    0.05751   -0.02047
 15 O    -0.03932   -0.01674    0.06017
 16 O     0.03932   -0.01674    0.06017
 17 O     0.00000   -0.01595    0.03943
 18 O    -0.00000    0.08171    0.08451
 19 Mn    0.00000   -0.05217    0.15105
 20 Mn    0.00000   -0.06735   -0.55847
 21 O    -0.12921    0.13255    0.09713
 22 O     0.12921    0.13255    0.09713
 23 O     0.00000   -0.05868   -0.06501
 24 O     0.00000   -0.01452    1.68114
 25 Mn   -0.00000    0.04621   -2.53498
 26 Mn    0.00000   -0.00100    2.77125
 27 O    -0.92016   -0.00086   -1.01763
 28 O     0.92016   -0.00086   -1.01763
 29 O    -0.00000    0.02309    0.44379
 30 O    -0.00000    0.04615   -0.69372
 31 Mn    0.00000   -0.00516    0.17299
 32 Mn    0.00000   -0.10256   -0.22614
 33 O     0.08427    0.03756   -0.08976
 34 O    -0.08427    0.03756   -0.08976
 35 O     0.00000   -0.23819    0.23986
 36 O     0.00000   -0.05172   -0.11527
 37 Mn   -0.00000    0.03722   -0.03255
 38 Mn   -0.00000    0.01654    0.03717
 39 O     0.00471    0.01938   -0.03805
 40 O    -0.00471    0.01938   -0.03805
 41 O     0.00000   -0.03947    0.07485
 42 O     0.00000   -0.04044   -0.07788
 43 Mn    0.00000   -0.05030   -0.01633
 44 Mn   -0.00000    0.67178    0.47136
 45 O    -0.12835   -0.09031    0.47617
 46 O     0.12835   -0.09031    0.47617
 47 O     0.00000   -0.06344    0.08704
 48 O    -0.00000    0.00767    1.64989
 49 Mn    0.00000    0.00020   -2.41827
 50 Mn    0.00000   -0.00080    2.73272
 51 O    -0.91662    0.00231   -1.01289
 52 O     0.91662    0.00231   -1.01289
 53 O    -0.00000    0.00943    0.42338
 54 O     0.00000   -0.00558   -0.61253
 55 Mn    0.00000   -0.13746    0.18803
 56 Mn   -0.00000    0.05768    0.07096
 57 O     0.02215    0.04207    0.01526
 58 O    -0.02215    0.04207    0.01526
 59 O    -0.00000    0.03268    0.18904
 60 O    -0.00000    0.01443   -0.00501
 61 Mn   -0.00000    0.01328    0.07152
 62 Mn    0.00000   -0.13929   -0.01660
 63 O    -0.01003    0.00638   -0.07490
 64 O     0.01003    0.00638   -0.07490
 65 O     0.00000   -0.00108    0.11592
 66 O     0.00000   -0.04666    0.03410
 67 Mn   -0.00000    0.18548    0.02001
 68 Mn    0.00000   -0.12334   -0.00185
 69 O     0.21767    0.27114   -0.27374
 70 O    -0.21767    0.27114   -0.27374
 71 O    -0.00000    0.04260   -0.00998
 72 N     0.00000   -1.17833    0.74477
 73 N    -0.00000    0.19045    0.37659
 74 O     0.00000   -0.09170   -1.25097

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.266531   24.485249    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.263316   25.586506    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.586167   22.723414    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:28  -3.71   +inf  -570.333584    3      1      
iter:   2  08:48:23  -1.68  -2.30  -633.258707    4      1      
iter:   3  08:51:17  -2.17  -1.39  -572.172455    4      1      
iter:   4  08:54:10  -2.50  -2.01  -569.877716    3      1      
iter:   5  08:57:03  -2.86  -2.79  -569.841280    3      1      
iter:   6  08:59:57  -3.28  -2.87  -569.806012    3      1      
iter:   7  09:02:51  -3.61  -3.23  -569.804316    3      1      
iter:   8  09:05:44  -3.91  -3.25  -569.803785    3      1      
iter:   9  09:08:38  -3.86  -3.39  -569.844223    3      1      
iter:  10  09:11:32  -4.35  -2.87  -569.798824    3      1      
iter:  11  09:14:26  -4.68  -3.57  -569.798860    3      1      
iter:  12  09:17:20  -5.01  -3.55  -569.798330    3      1      
iter:  13  09:20:15  -5.19  -3.83  -569.798131    3      1      
iter:  14  09:23:09  -5.30  -3.94  -569.797784    2      1      
iter:  15  09:26:03  -5.67  -3.86  -569.797736    2      1      
iter:  16  09:28:59  -5.43  -3.86  -569.800173    3      1      
iter:  17  09:31:53  -5.56  -3.63  -569.798386    3      1      
iter:  18  09:34:46  -5.76  -3.89  -569.797823    3      1      
iter:  19  09:37:40  -6.22  -3.81  -569.797432    2      1      
iter:  20  09:40:33  -6.36  -3.99  -569.797644    2      1      
iter:  21  09:43:26  -6.49  -4.05  -569.797620    2      1      
iter:  22  09:46:19  -6.61  -4.18  -569.797304    2      1      
iter:  23  09:49:12  -6.36  -4.09  -569.797566    2      1      
iter:  24  09:52:07  -5.77  -4.14  -569.799460    3      1      
iter:  25  09:55:02  -5.77  -3.58  -569.798454    3      1      
iter:  26  09:57:56  -6.19  -3.78  -569.797392    2      1      
iter:  27  10:00:50  -6.39  -4.21  -569.797349    2      1      
iter:  28  10:03:45  -6.83  -4.07  -569.797584    2      1      
iter:  29  10:06:37  -7.11  -4.39  -569.797388    2      1      
iter:  30  10:09:29  -6.92  -4.47  -569.797307    2      1      
iter:  31  10:12:23  -6.41  -4.36  -569.797459    2      1      
iter:  32  10:15:16  -6.49  -3.83  -569.797572    2      1      
iter:  33  10:18:09  -6.45  -4.44  -569.797862    2      1      
iter:  34  10:21:03  -6.73  -3.99  -569.797094    2      1      
iter:  35  10:23:57  -7.10  -4.39  -569.797298    2      1      
iter:  36  10:26:51  -7.61  -4.64  -569.797281    2      1      

Converged after 36 iterations.

Dipole moment: (-45.164376, -28.869771, -0.064398) |e|*Ang

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

Kinetic:       +350.288606
Potential:     -476.573870
External:        +0.000000
XC:            -470.370507
Entropy (-ST):   -2.913498
Local:          +28.315239
--------------------------
Free energy:   -571.254030
Extrapolated:  -569.797281

Fermi level: -6.09657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13880    0.13423
  0   331     -6.09426    0.10983
  0   332     -6.07942    0.10161
  0   333     -6.05475    0.08821

  1   330     -6.17509    0.30525
  1   331     -6.14038    0.27014
  1   332     -6.12270    0.25109
  1   333     -6.09799    0.22379



Forces in eV/Ang:
  0 O    -0.00000    0.00433    1.73144
  1 Mn    0.00000   -0.05739   -2.41666
  2 Mn   -0.00000    0.00212    2.76773
  3 O    -0.92269   -0.00218   -1.01349
  4 O     0.92269   -0.00218   -1.01349
  5 O     0.00000   -0.02758    0.28857
  6 O     0.00000   -0.03749   -0.70043
  7 Mn   -0.00000    0.13692    0.13335
  8 Mn   -0.00000    0.09349   -0.53988
  9 O     0.04340   -0.07235   -0.04237
 10 O    -0.04340   -0.07235   -0.04237
 11 O    -0.00000    0.22433    0.26896
 12 O     0.00000   -0.03679    0.07374
 13 Mn   -0.00000    0.00525   -0.03756
 14 Mn   -0.00000    0.05766   -0.02121
 15 O    -0.03939   -0.01580    0.05969
 16 O     0.03939   -0.01580    0.05969
 17 O     0.00000   -0.01579    0.03879
 18 O    -0.00000    0.08252    0.08539
 19 Mn    0.00000   -0.05242    0.14350
 20 Mn    0.00000   -0.06608   -0.56220
 21 O    -0.12982    0.13270    0.09493
 22 O     0.12982    0.13270    0.09493
 23 O     0.00000   -0.05830   -0.07183
 24 O     0.00000   -0.01366    1.68320
 25 Mn   -0.00000    0.04645   -2.53438
 26 Mn    0.00000   -0.00055    2.77105
 27 O    -0.92029   -0.00072   -1.01712
 28 O     0.92029   -0.00072   -1.01712
 29 O    -0.00000    0.02339    0.44331
 30 O    -0.00000    0.04580   -0.69520
 31 Mn    0.00000   -0.00560    0.17281
 32 Mn    0.00000   -0.10400   -0.22648
 33 O     0.08396    0.03734   -0.09012
 34 O    -0.08396    0.03734   -0.09012
 35 O     0.00000   -0.23892    0.23890
 36 O     0.00000   -0.05196   -0.11592
 37 Mn   -0.00000    0.03723   -0.03303
 38 Mn   -0.00000    0.01677    0.03604
 39 O     0.00419    0.01897   -0.03864
 40 O    -0.00419    0.01897   -0.03864
 41 O     0.00000   -0.03979    0.07401
 42 O     0.00000   -0.04127   -0.07640
 43 Mn    0.00000   -0.05071   -0.02204
 44 Mn   -0.00000    0.66461    0.46722
 45 O    -0.12713   -0.09028    0.47092
 46 O     0.12713   -0.09028    0.47092
 47 O     0.00000   -0.06409    0.08138
 48 O    -0.00000    0.00738    1.65193
 49 Mn   -0.00000    0.00069   -2.41922
 50 Mn    0.00000   -0.00092    2.73250
 51 O    -0.91676    0.00264   -1.01251
 52 O     0.91676    0.00264   -1.01251
 53 O    -0.00000    0.00937    0.42251
 54 O     0.00000   -0.00554   -0.61466
 55 Mn    0.00000   -0.13813    0.18740
 56 Mn   -0.00000    0.05808    0.07089
 57 O     0.02183    0.04153    0.01468
 58 O    -0.02183    0.04153    0.01468
 59 O    -0.00000    0.03289    0.18799
 60 O    -0.00000    0.01456   -0.00600
 61 Mn   -0.00000    0.01394    0.07102
 62 Mn    0.00000   -0.13921   -0.01731
 63 O    -0.00983    0.00548   -0.07551
 64 O     0.00983    0.00548   -0.07551
 65 O     0.00000   -0.00161    0.11470
 66 O     0.00000   -0.04640    0.03476
 67 Mn   -0.00000    0.18652    0.01287
 68 Mn    0.00000   -0.12222   -0.00475
 69 O     0.21548    0.26834   -0.27163
 70 O    -0.21548    0.26834   -0.27163
 71 O    -0.00000    0.04244   -0.01805
 72 N     0.00000   -1.15775    0.45666
 73 N    -0.00000    0.20280    0.71065
 74 O     0.00000   -0.06323   -1.27733

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.271687   24.487822    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.267341   25.588549    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.580681   22.724388    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:21:40  -3.75   +inf  -569.862830    2      1      
iter:   2  11:24:34  -2.57  -2.78  -580.437597    2      1      
iter:   3  11:27:28  -2.97  -1.68  -569.852289    3      1      
iter:   4  11:30:23  -3.60  -2.85  -569.809977    3      1      
iter:   5  11:33:16  -3.95  -3.11  -569.794645    3      1      
iter:   6  11:36:10  -4.43  -3.53  -569.794640    3      1      
iter:   7  11:39:04  -4.68  -3.88  -569.794309    3      1      
iter:   8  11:41:58  -5.02  -3.97  -569.793989    2      1      
iter:   9  11:44:52  -4.91  -3.67  -569.798808    2      1      
iter:  10  11:47:45  -5.18  -3.40  -569.795105    2      1      
iter:  11  11:50:39  -5.60  -3.75  -569.794026    2      1      
iter:  12  11:53:33  -5.74  -4.09  -569.793480    2      1      
iter:  13  11:56:25  -6.00  -3.97  -569.793732    2      1      
iter:  14  11:59:18  -6.09  -4.36  -569.794000    2      1      
iter:  15  12:02:12  -6.39  -4.23  -569.793659    2      1      
iter:  16  12:05:05  -6.31  -3.88  -569.793740    2      1      
iter:  17  12:07:59  -6.35  -4.16  -569.794055    2      1      
iter:  18  12:10:53  -6.34  -4.06  -569.794139    2      1      
iter:  19  12:13:47  -6.56  -4.13  -569.793733    2      1      
iter:  20  12:16:41  -6.76  -4.34  -569.793626    2      1      
iter:  21  12:19:35  -6.85  -4.38  -569.794136    2      1      
iter:  22  12:22:29  -6.88  -4.08  -569.793754    2      1      
iter:  23  12:25:24  -6.92  -4.31  -569.793543    2      1      
iter:  24  12:28:17  -6.76  -4.16  -569.793688    2      1      
iter:  25  12:31:10  -6.81  -4.34  -569.793815    2      1      
iter:  26  12:34:04  -6.79  -4.30  -569.793752    2      1      
iter:  27  12:36:57  -7.02  -4.39  -569.793475    2      1      
iter:  28  12:39:51  -7.08  -4.10  -569.793629    2      1      
iter:  29  12:42:44  -7.23  -4.44  -569.793850    2      1      
iter:  30  12:45:39  -7.40  -4.41  -569.793690    2      1      

Converged after 30 iterations.

Dipole moment: (-45.164363, -28.871019, -0.059601) |e|*Ang

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

Kinetic:       +350.344103
Potential:     -476.607373
External:        +0.000000
XC:            -470.389285
Entropy (-ST):   -2.913449
Local:          +28.315589
--------------------------
Free energy:   -571.250415
Extrapolated:  -569.793690

Fermi level: -6.09190

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13397    0.13415
  0   331     -6.08951    0.10979
  0   332     -6.07474    0.10160
  0   333     -6.05000    0.08817

  1   330     -6.17049    0.30531
  1   331     -6.13561    0.27003
  1   332     -6.11808    0.25115
  1   333     -6.09345    0.22395



Forces in eV/Ang:
  0 O    -0.00000    0.00372    1.72993
  1 Mn    0.00000   -0.05841   -2.41756
  2 Mn   -0.00000    0.00148    2.76808
  3 O    -0.92150   -0.00271   -1.01403
  4 O     0.92150   -0.00271   -1.01403
  5 O     0.00000   -0.02807    0.28891
  6 O     0.00000   -0.03780   -0.69795
  7 Mn   -0.00000    0.13576    0.13375
  8 Mn   -0.00000    0.09253   -0.53944
  9 O     0.04326   -0.07303   -0.04223
 10 O    -0.04326   -0.07303   -0.04223
 11 O    -0.00000    0.22405    0.27035
 12 O     0.00000   -0.03701    0.07403
 13 Mn   -0.00000    0.00538   -0.03794
 14 Mn   -0.00000    0.05782   -0.02093
 15 O    -0.03927   -0.01647    0.06008
 16 O     0.03927   -0.01647    0.06008
 17 O     0.00000   -0.01595    0.03922
 18 O    -0.00000    0.08180    0.08470
 19 Mn    0.00000   -0.05266    0.14664
 20 Mn    0.00000   -0.06516   -0.56138
 21 O    -0.12970    0.13280    0.09668
 22 O     0.12970    0.13280    0.09668
 23 O     0.00000   -0.05872   -0.06785
 24 O     0.00000   -0.01278    1.68145
 25 Mn   -0.00000    0.04669   -2.53402
 26 Mn   -0.00000    0.00029    2.77154
 27 O    -0.91920   -0.00060   -1.01770
 28 O     0.91920   -0.00060   -1.01770
 29 O    -0.00000    0.02403    0.44383
 30 O    -0.00000    0.04624   -0.69270
 31 Mn    0.00000   -0.00518    0.17288
 32 Mn    0.00000   -0.10263   -0.22614
 33 O     0.08385    0.03757   -0.08986
 34 O    -0.08385    0.03757   -0.08986
 35 O     0.00000   -0.23840    0.24027
 36 O     0.00000   -0.05174   -0.11544
 37 Mn   -0.00000    0.03779   -0.03235
 38 Mn   -0.00000    0.01632    0.03657
 39 O     0.00470    0.01926   -0.03817
 40 O    -0.00470    0.01926   -0.03817
 41 O     0.00000   -0.03974    0.07126
 42 O     0.00000   -0.04035   -0.07743
 43 Mn    0.00000   -0.05076   -0.01980
 44 Mn   -0.00000    0.65118    0.46601
 45 O    -0.12666   -0.09075    0.46796
 46 O     0.12666   -0.09075    0.46796
 47 O     0.00000   -0.06352    0.08435
 48 O    -0.00000    0.00713    1.64981
 49 Mn   -0.00000    0.00145   -2.42069
 50 Mn    0.00000   -0.00112    2.73331
 51 O    -0.91549    0.00306   -1.01303
 52 O     0.91549    0.00306   -1.01303
 53 O    -0.00000    0.00918    0.42327
 54 O     0.00000   -0.00562   -0.61233
 55 Mn    0.00000   -0.13739    0.18788
 56 Mn   -0.00000    0.05762    0.07110
 57 O     0.02173    0.04199    0.01493
 58 O    -0.02173    0.04199    0.01493
 59 O    -0.00000    0.03273    0.18939
 60 O    -0.00000    0.01485   -0.00530
 61 Mn   -0.00000    0.01230    0.07018
 62 Mn    0.00000   -0.13919   -0.01719
 63 O    -0.01004    0.00604   -0.07520
 64 O     0.01004    0.00604   -0.07520
 65 O     0.00000   -0.00073    0.11597
 66 O     0.00000   -0.04677    0.03453
 67 Mn   -0.00000    0.18576    0.01546
 68 Mn    0.00000   -0.11991   -0.00477
 69 O     0.21134    0.26604   -0.26116
 70 O    -0.21134    0.26604   -0.26116
 71 O    -0.00000    0.04276   -0.01245
 72 N     0.00000   -1.13170    0.39531
 73 N    -0.00000    0.24762    0.78766
 74 O     0.00000   -0.08015   -1.29265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.272957   24.489542    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.268641   25.588207    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.579494   22.724513    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:56:51  -3.97   +inf  -570.041626    3      1      
iter:   2  14:59:46  -2.03  -2.49  -602.419941    3      1      
iter:   3  15:02:39  -2.48  -1.49  -570.382191    3      1      
iter:   4  15:05:33  -2.97  -2.34  -569.898420    3      1      
iter:   5  15:08:26  -3.29  -2.72  -569.800176    3      1      
iter:   6  15:11:20  -3.72  -3.22  -569.795669    3      1      
iter:   7  15:14:14  -4.03  -3.56  -569.793360    3      1      
iter:   8  15:17:07  -4.35  -3.78  -569.794325    2      1      
iter:   9  15:20:01  -4.42  -3.51  -569.798101    3      1      
iter:  10  15:22:56  -4.72  -3.46  -569.793997    2      1      
iter:  11  15:25:48  -5.05  -3.68  -569.792757    3      1      
iter:  12  15:28:42  -5.31  -4.07  -569.792714    3      1      
iter:  13  15:31:36  -5.51  -3.95  -569.792931    2      1      
iter:  14  15:34:29  -5.69  -4.26  -569.792813    2      1      
iter:  15  15:37:22  -5.96  -4.06  -569.792562    2      1      
iter:  16  15:40:17  -5.86  -3.90  -569.793213    2      1      
iter:  17  15:43:10  -5.89  -3.95  -569.793574    3      1      
iter:  18  15:46:04  -5.91  -3.80  -569.793165    3      1      
iter:  19  15:48:59  -6.19  -3.95  -569.792450    2      1      
iter:  20  15:51:52  -6.70  -4.19  -569.792548    2      1      
iter:  21  15:54:45  -6.73  -4.33  -569.792708    2      1      
iter:  22  15:57:39  -6.83  -4.24  -569.792447    2      1      
iter:  23  16:00:32  -6.79  -4.15  -569.792333    2      1      
iter:  24  16:03:26  -6.54  -4.14  -569.792645    2      1      
iter:  25  16:06:18  -6.08  -4.17  -569.793548    3      1      
iter:  26  16:09:10  -6.20  -3.88  -569.792515    3      1      
iter:  27  16:12:05  -6.63  -4.33  -569.792333    2      1      
iter:  28  16:14:59  -7.06  -4.13  -569.792445    2      1      
iter:  29  16:17:53  -7.24  -4.55  -569.792529    2      1      
iter:  30  16:20:48  -7.62  -4.52  -569.792443    2      1      

Converged after 30 iterations.

Dipole moment: (-45.164440, -28.869059, -0.064783) |e|*Ang

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

Kinetic:       +350.822677
Potential:     -477.003232
External:        +0.000000
XC:            -470.471506
Entropy (-ST):   -2.913460
Local:          +28.316348
--------------------------
Free energy:   -571.249173
Extrapolated:  -569.792443

Fermi level: -6.09685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13910    0.13424
  0   331     -6.09453    0.10983
  0   332     -6.07967    0.10159
  0   333     -6.05509    0.08824

  1   330     -6.17542    0.30530
  1   331     -6.14064    0.27012
  1   332     -6.12298    0.25109
  1   333     -6.09829    0.22382



Forces in eV/Ang:
  0 O    -0.00000    0.00433    1.73205
  1 Mn    0.00000   -0.05772   -2.41501
  2 Mn   -0.00000    0.00185    2.76766
  3 O    -0.92303   -0.00236   -1.01343
  4 O     0.92303   -0.00236   -1.01343
  5 O     0.00000   -0.02795    0.28947
  6 O     0.00000   -0.03755   -0.70015
  7 Mn   -0.00000    0.13654    0.13381
  8 Mn   -0.00000    0.09310   -0.53947
  9 O     0.04388   -0.07256   -0.04225
 10 O    -0.04388   -0.07256   -0.04225
 11 O    -0.00000    0.22432    0.26929
 12 O     0.00000   -0.03664    0.07441
 13 Mn   -0.00000    0.00640   -0.03851
 14 Mn   -0.00000    0.05773   -0.02143
 15 O    -0.03941   -0.01640    0.05927
 16 O     0.03941   -0.01640    0.05927
 17 O     0.00000   -0.01660    0.03694
 18 O    -0.00000    0.08191    0.08431
 19 Mn    0.00000   -0.05282    0.13899
 20 Mn    0.00000   -0.06280   -0.56041
 21 O    -0.12938    0.13270    0.09323
 22 O     0.12938    0.13270    0.09323
 23 O     0.00000   -0.05791   -0.07095
 24 O     0.00000   -0.01363    1.68359
 25 Mn   -0.00000    0.04655   -2.53243
 26 Mn    0.00000   -0.00016    2.77124
 27 O    -0.92088   -0.00067   -1.01705
 28 O     0.92088   -0.00067   -1.01705
 29 O    -0.00000    0.02382    0.44427
 30 O    -0.00000    0.04587   -0.69475
 31 Mn    0.00000   -0.00548    0.17326
 32 Mn    0.00000   -0.10355   -0.22621
 33 O     0.08442    0.03737   -0.08993
 34 O    -0.08442    0.03737   -0.08993
 35 O     0.00000   -0.23879    0.23933
 36 O     0.00000   -0.05132   -0.11544
 37 Mn   -0.00000    0.03806   -0.03248
 38 Mn    0.00000    0.01599    0.03611
 39 O     0.00389    0.01920   -0.03916
 40 O    -0.00389    0.01920   -0.03916
 41 O     0.00000   -0.03875    0.07183
 42 O     0.00000   -0.04046   -0.07766
 43 Mn    0.00000   -0.05034   -0.02377
 44 Mn   -0.00000    0.64362    0.46301
 45 O    -0.12472   -0.09158    0.46384
 46 O     0.12472   -0.09158    0.46384
 47 O     0.00000   -0.06383    0.08210
 48 O    -0.00000    0.00739    1.65180
 49 Mn   -0.00000    0.00088   -2.41766
 50 Mn    0.00000   -0.00104    2.73330
 51 O    -0.91700    0.00278   -1.01246
 52 O     0.91700    0.00278   -1.01246
 53 O    -0.00000    0.00936    0.42376
 54 O     0.00000   -0.00554   -0.61365
 55 Mn    0.00000   -0.13784    0.18796
 56 Mn   -0.00000    0.05790    0.07122
 57 O     0.02234    0.04167    0.01486
 58 O    -0.02234    0.04167    0.01486
 59 O    -0.00000    0.03281    0.18827
 60 O    -0.00000    0.01474   -0.00527
 61 Mn   -0.00000    0.01017    0.07036
 62 Mn    0.00000   -0.13857   -0.01764
 63 O    -0.00991    0.00589   -0.07601
 64 O     0.00991    0.00589   -0.07601
 65 O     0.00000   -0.00128    0.11383
 66 O     0.00000   -0.04717    0.03422
 67 Mn   -0.00000    0.18637    0.01005
 68 Mn    0.00000   -0.12020   -0.00567
 69 O     0.20935    0.26192   -0.26236
 70 O    -0.20935    0.26192   -0.26236
 71 O    -0.00000    0.04196   -0.01667
 72 N     0.00000   -1.18887    0.16737
 73 N    -0.00000    0.19592    1.06650
 74 O     0.00000   -0.03200   -1.30547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.274441   24.489775    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.269708   25.590262    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.580477   22.725501    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:57:26  -4.07   +inf  -569.968249    3      1      
iter:   2  17:00:19  -2.15  -2.58  -591.543712    4      1      
iter:   3  17:03:14  -2.59  -1.56  -570.520101    3      1      
iter:   4  17:06:08  -3.12  -2.24  -569.925705    4      1      
iter:   5  17:09:01  -3.43  -2.58  -569.796111    3      1      
iter:   6  17:11:56  -3.83  -3.45  -569.795352    3      1      
iter:   7  17:14:48  -4.19  -3.50  -569.792902    2      1      
iter:   8  17:17:43  -4.46  -3.82  -569.792937    3      1      
iter:   9  17:20:35  -4.68  -3.63  -569.793234    3      1      
iter:  10  17:23:28  -4.79  -3.52  -569.792878    3      1      
iter:  11  17:26:21  -5.08  -3.79  -569.792320    2      1      
iter:  12  17:29:16  -5.33  -3.63  -569.792088    2      1      
iter:  13  17:32:10  -5.44  -3.57  -569.791987    2      1      
iter:  14  17:35:04  -5.42  -3.98  -569.793257    2      1      
iter:  15  17:37:58  -5.61  -3.76  -569.791810    3      1      
iter:  16  17:40:52  -5.98  -3.82  -569.791569    2      1      
iter:  17  17:43:46  -5.87  -3.87  -569.792322    2      1      
iter:  18  17:46:39  -6.06  -3.98  -569.791803    2      1      
iter:  19  17:49:33  -6.51  -3.73  -569.791653    1      1      
iter:  20  17:52:26  -6.35  -4.01  -569.791513    2      1      
iter:  21  17:55:19  -6.28  -4.08  -569.791860    2      1      
iter:  22  17:58:11  -6.51  -4.13  -569.791512    2      1      
iter:  23  18:01:06  -6.23  -3.86  -569.792134    2      1      
iter:  24  18:04:00  -5.83  -3.88  -569.793543    2      1      
iter:  25  18:06:54  -5.97  -3.67  -569.791410    2      1      
iter:  26  18:09:48  -6.23  -4.05  -569.791539    2      1      
iter:  27  18:12:42  -6.63  -3.97  -569.791491    2      1      
iter:  28  18:15:36  -6.80  -4.05  -569.791678    2      1      
iter:  29  18:18:30  -6.89  -4.38  -569.791452    2      1      
iter:  30  18:21:24  -6.22  -4.09  -569.792335    2      1      
iter:  31  18:24:16  -6.39  -3.91  -569.791345    2      1      
iter:  32  18:27:10  -6.92  -4.08  -569.791500    2      1      
iter:  33  18:30:03  -7.11  -4.28  -569.791493    2      1      
iter:  34  18:32:56  -6.89  -4.46  -569.791584    2      1      
iter:  35  18:35:49  -7.15  -4.19  -569.791511    2      1      
iter:  36  18:38:43  -6.81  -4.39  -569.791603    2      1      
iter:  37  18:41:37  -6.72  -4.36  -569.792208    2      1      
iter:  38  18:44:31  -6.74  -4.01  -569.791601    2      1      
iter:  39  18:47:24  -6.72  -4.46  -569.791335    2      1      
iter:  40  18:50:18  -6.97  -4.01  -569.791484    2      1      
iter:  41  18:53:11  -7.48  -4.55  -569.791470    2      1      

Converged after 41 iterations.

Dipole moment: (-45.164264, -28.872340, -0.052619) |e|*Ang

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

Kinetic:       +350.368839
Potential:     -476.630469
External:        +0.000000
XC:            -470.384368
Entropy (-ST):   -2.913770
Local:          +28.311412
--------------------------
Free energy:   -571.248355
Extrapolated:  -569.791470

Fermi level: -6.08503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.12705    0.13412
  0   331     -6.08240    0.10965
  0   332     -6.06786    0.10160
  0   333     -6.04296    0.08808

  1   330     -6.16369    0.30538
  1   331     -6.12883    0.27013
  1   332     -6.11139    0.25134
  1   333     -6.08665    0.22402



Forces in eV/Ang:
  0 O    -0.00000    0.00493    1.73056
  1 Mn    0.00000   -0.05686   -2.41427
  2 Mn   -0.00000    0.00251    2.76717
  3 O    -0.92325   -0.00156   -1.01442
  4 O     0.92325   -0.00156   -1.01442
  5 O     0.00000   -0.02738    0.28902
  6 O     0.00000   -0.03752   -0.70029
  7 Mn   -0.00000    0.13663    0.13375
  8 Mn   -0.00000    0.09346   -0.53924
  9 O     0.04341   -0.07231   -0.04216
 10 O    -0.04341   -0.07231   -0.04216
 11 O    -0.00000    0.22427    0.26966
 12 O     0.00000   -0.03662    0.07463
 13 Mn   -0.00000    0.00672   -0.03808
 14 Mn   -0.00000    0.05812   -0.02017
 15 O    -0.03893   -0.01633    0.06019
 16 O     0.03893   -0.01633    0.06019
 17 O     0.00000   -0.01653    0.03898
 18 O    -0.00000    0.08185    0.08460
 19 Mn    0.00000   -0.05252    0.15127
 20 Mn    0.00000   -0.06542   -0.55973
 21 O    -0.13002    0.13291    0.09944
 22 O     0.13002    0.13291    0.09944
 23 O     0.00000   -0.05844   -0.06303
 24 O     0.00000   -0.01444    1.68222
 25 Mn   -0.00000    0.04639   -2.53263
 26 Mn    0.00000   -0.00100    2.77056
 27 O    -0.92095   -0.00084   -1.01803
 28 O     0.92095   -0.00084   -1.01803
 29 O    -0.00000    0.02309    0.44384
 30 O    -0.00000    0.04583   -0.69485
 31 Mn    0.00000   -0.00541    0.17311
 32 Mn    0.00000   -0.10391   -0.22589
 33 O     0.08399    0.03736   -0.09003
 34 O    -0.08399    0.03736   -0.09003
 35 O     0.00000   -0.23871    0.23965
 36 O     0.00000   -0.05131   -0.11503
 37 Mn   -0.00000    0.03858   -0.03169
 38 Mn    0.00000    0.01564    0.03714
 39 O     0.00441    0.01914   -0.03825
 40 O    -0.00441    0.01914   -0.03825
 41 O     0.00000   -0.03851    0.07303
 42 O     0.00000   -0.04026   -0.07730
 43 Mn    0.00000   -0.05092   -0.01617
 44 Mn   -0.00000    0.65131    0.49991
 45 O    -0.12577   -0.09366    0.47186
 46 O     0.12577   -0.09366    0.47186
 47 O     0.00000   -0.06379    0.08920
 48 O    -0.00000    0.00756    1.65070
 49 Mn    0.00000    0.00022   -2.41649
 50 Mn    0.00000   -0.00085    2.73196
 51 O    -0.91730    0.00213   -1.01348
 52 O     0.91730    0.00213   -1.01348
 53 O    -0.00000    0.00945    0.42326
 54 O     0.00000   -0.00551   -0.61353
 55 Mn    0.00000   -0.13803    0.18787
 56 Mn   -0.00000    0.05795    0.07135
 57 O     0.02184    0.04146    0.01501
 58 O    -0.02184    0.04146    0.01501
 59 O    -0.00000    0.03280    0.18873
 60 O    -0.00000    0.01481   -0.00433
 61 Mn   -0.00000    0.00885    0.07102
 62 Mn    0.00000   -0.13873   -0.01684
 63 O    -0.00961    0.00599   -0.07514
 64 O     0.00961    0.00599   -0.07514
 65 O     0.00000   -0.00091    0.11642
 66 O     0.00000   -0.04670    0.03476
 67 Mn   -0.00000    0.18531    0.01915
 68 Mn    0.00000   -0.11908   -0.00321
 69 O     0.20872    0.26354   -0.25772
 70 O    -0.20872    0.26354   -0.25772
 71 O    -0.00000    0.04293   -0.00843
 72 N     0.00000   -1.17903    0.34225
 73 N    -0.00000    0.19742    0.87481
 74 O     0.00000   -0.02721   -1.31736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.278633   24.491863    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.273058   25.592405    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.578147   22.726445    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:20:31  -3.41   +inf  -571.116568    3      1      
iter:   2  20:23:25  -1.12  -2.10  -701.534426    4      1      
iter:   3  20:26:20  -1.97  -1.22  -588.525509    4      1      
iter:   4  20:29:14  -1.98  -1.59  -570.591914    4      1      
iter:   5  20:32:07  -2.35  -2.24  -569.894106    3      1      
iter:   6  20:35:01  -2.64  -2.70  -569.812016    3      1      
iter:   7  20:37:54  -2.88  -2.98  -569.934985    3      1      
iter:   8  20:40:48  -3.29  -2.65  -569.801138    3      1      
iter:   9  20:43:41  -3.65  -3.25  -569.794465    3      1      
iter:  10  20:46:34  -3.88  -3.34  -569.795754    3      1      
iter:  11  20:49:28  -4.02  -3.23  -569.793548    2      1      
iter:  12  20:52:21  -4.34  -3.44  -569.793215    3      1      
iter:  13  20:55:13  -4.50  -3.36  -569.792852    2      1      
iter:  14  20:58:08  -4.80  -3.52  -569.790267    3      1      
iter:  15  21:01:02  -4.80  -3.50  -569.791668    3      1      
iter:  16  21:03:56  -5.13  -3.58  -569.789462    3      1      
iter:  17  21:06:50  -5.44  -3.87  -569.788775    2      1      
iter:  18  21:09:44  -5.54  -3.83  -569.789673    2      1      
iter:  19  21:12:37  -5.78  -3.86  -569.789464    2      1      
iter:  20  21:15:31  -5.25  -3.64  -569.798946    3      1      
iter:  21  21:18:24  -5.32  -3.24  -569.789066    3      1      
iter:  22  21:21:18  -5.88  -3.90  -569.788789    2      1      
iter:  23  21:24:11  -6.35  -3.95  -569.788991    2      1      
iter:  24  21:27:05  -6.54  -3.96  -569.788854    2      1      
iter:  25  21:30:00  -6.23  -4.02  -569.789499    2      1      
iter:  26  21:32:56  -5.91  -3.94  -569.789376    3      1      
iter:  27  21:35:50  -6.11  -3.76  -569.788681    2      1      
iter:  28  21:38:44  -6.27  -3.88  -569.789173    2      1      
iter:  29  21:41:38  -6.55  -4.14  -569.788754    2      1      
iter:  30  21:44:32  -6.96  -4.16  -569.788723    2      1      
iter:  31  21:47:26  -7.09  -4.18  -569.788559    2      1      
iter:  32  21:50:21  -6.92  -4.11  -569.788630    2      1      
iter:  33  21:53:14  -6.39  -4.16  -569.789778    2      1      
iter:  34  21:56:08  -6.18  -3.83  -569.789348    2      1      
iter:  35  21:59:02  -6.38  -3.92  -569.788557    2      1      
iter:  36  22:01:56  -6.69  -4.03  -569.788576    2      1      
iter:  37  22:04:51  -7.20  -4.26  -569.788689    2      1      
iter:  38  22:07:45  -7.95  -4.43  -569.788649    2      1      

Converged after 38 iterations.

Dipole moment: (-45.164421, -28.870513, -0.058877) |e|*Ang

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

Kinetic:       +350.661490
Potential:     -476.899541
External:        +0.000000
XC:            -470.406389
Entropy (-ST):   -2.913455
Local:          +28.312518
--------------------------
Free energy:   -571.245376
Extrapolated:  -569.788649

Fermi level: -6.09134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13337    0.13412
  0   331     -6.08882    0.10971
  0   332     -6.07411    0.10156
  0   333     -6.04928    0.08808

  1   330     -6.16986    0.30524
  1   331     -6.13515    0.27013
  1   332     -6.11765    0.25129
  1   333     -6.09303    0.22410



Forces in eV/Ang:
  0 O    -0.00000    0.00443    1.73472
  1 Mn    0.00000   -0.05740   -2.41489
  2 Mn   -0.00000    0.00205    2.76465
  3 O    -0.92299   -0.00206   -1.01298
  4 O     0.92299   -0.00206   -1.01298
  5 O     0.00000   -0.02780    0.28719
  6 O     0.00000   -0.03758   -0.70338
  7 Mn   -0.00000    0.13654    0.13307
  8 Mn   -0.00000    0.09340   -0.53913
  9 O     0.04331   -0.07263   -0.04264
 10 O    -0.04331   -0.07263   -0.04264
 11 O    -0.00000    0.22442    0.26854
 12 O     0.00000   -0.03754    0.07403
 13 Mn   -0.00000    0.00663   -0.03846
 14 Mn   -0.00000    0.05776   -0.02099
 15 O    -0.03902   -0.01596    0.05949
 16 O     0.03902   -0.01596    0.05949
 17 O     0.00000   -0.01622    0.03747
 18 O    -0.00000    0.08374    0.08468
 19 Mn    0.00000   -0.05289    0.14615
 20 Mn    0.00000   -0.06557   -0.56152
 21 O    -0.13119    0.13237    0.09840
 22 O     0.13119    0.13237    0.09840
 23 O     0.00000   -0.05709   -0.06160
 24 O     0.00000   -0.01385    1.68687
 25 Mn   -0.00000    0.04645   -2.53275
 26 Mn    0.00000   -0.00058    2.76797
 27 O    -0.92054   -0.00082   -1.01662
 28 O     0.92054   -0.00082   -1.01662
 29 O    -0.00000    0.02350    0.44180
 30 O    -0.00000    0.04587   -0.69789
 31 Mn    0.00000   -0.00543    0.17247
 32 Mn    0.00000   -0.10369   -0.22579
 33 O     0.08377    0.03742   -0.09050
 34 O    -0.08377    0.03742   -0.09050
 35 O     0.00000   -0.23885    0.23880
 36 O     0.00000   -0.05021   -0.11532
 37 Mn   -0.00000    0.03807   -0.03260
 38 Mn    0.00000    0.01562    0.03631
 39 O     0.00288    0.01912   -0.03916
 40 O    -0.00288    0.01912   -0.03916
 41 O     0.00000   -0.03973    0.07150
 42 O     0.00000   -0.04153   -0.07612
 43 Mn    0.00000   -0.05162   -0.02001
 44 Mn   -0.00000    0.65099    0.52057
 45 O    -0.12468   -0.09281    0.46581
 46 O     0.12468   -0.09281    0.46581
 47 O     0.00000   -0.06387    0.09072
 48 O    -0.00000    0.00751    1.65575
 49 Mn   -0.00000    0.00071   -2.41712
 50 Mn    0.00000   -0.00081    2.72935
 51 O    -0.91704    0.00262   -1.01200
 52 O     0.91704    0.00262   -1.01200
 53 O    -0.00000    0.00951    0.42163
 54 O     0.00000   -0.00554   -0.61739
 55 Mn    0.00000   -0.13798    0.18723
 56 Mn   -0.00000    0.05771    0.07181
 57 O     0.02181    0.04167    0.01419
 58 O    -0.02181    0.04167    0.01419
 59 O    -0.00000    0.03272    0.18737
 60 O    -0.00000    0.01447   -0.00695
 61 Mn   -0.00000    0.00932    0.07038
 62 Mn    0.00000   -0.13839   -0.01717
 63 O    -0.00949    0.00544   -0.07630
 64 O     0.00949    0.00544   -0.07630
 65 O     0.00000   -0.00185    0.11516
 66 O     0.00000   -0.04598    0.03509
 67 Mn   -0.00000    0.18712    0.01382
 68 Mn    0.00000   -0.11624   -0.00672
 69 O     0.20599    0.26148   -0.25416
 70 O    -0.20599    0.26148   -0.25416
 71 O    -0.00000    0.04193   -0.01458
 72 N     0.00000   -1.16063    0.40943
 73 N    -0.00000    0.19892    0.80689
 74 O     0.00000   -0.04487   -1.36915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.314070   24.510416    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.300938   25.608347    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.556749   22.733119    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:22:56  -2.21   +inf  -570.237040    3      1      
iter:   2  22:25:50  -1.65  -2.33  -627.352148    3      1      
iter:   3  22:28:45  -2.20  -1.42  -571.443395    3      1      
iter:   4  22:31:38  -2.74  -2.08  -570.089979    4      1      
iter:   5  22:34:32  -3.00  -2.42  -569.792662    3      1      
iter:   6  22:37:25  -3.42  -2.96  -569.769236    3      1      
iter:   7  22:40:18  -3.68  -3.34  -569.768430    3      1      
iter:   8  22:43:12  -3.92  -3.31  -569.770750    2      1      
iter:   9  22:46:05  -4.00  -3.30  -569.778062    3      1      
iter:  10  22:48:59  -3.90  -3.01  -569.767566    2      1      
iter:  11  22:51:53  -4.23  -3.37  -569.810411    3      1      
iter:  12  22:54:47  -3.84  -2.82  -569.793228    3      1      
iter:  13  22:57:41  -4.33  -2.93  -569.767993    3      1      
iter:  14  23:00:35  -4.62  -3.26  -569.764802    2      1      
iter:  15  23:03:29  -4.65  -3.47  -569.768145    2      1      
iter:  16  23:06:23  -5.13  -3.42  -569.761685    2      1      
iter:  17  23:09:17  -5.29  -3.66  -569.763752    3      1      
iter:  18  23:12:11  -5.25  -3.58  -569.765850    2      1      
iter:  19  23:15:04  -5.13  -3.27  -569.764376    3      1      
iter:  20  23:17:59  -5.05  -3.47  -569.763940    3      1      
iter:  21  23:20:51  -5.13  -3.53  -569.761926    3      1      
iter:  22  23:23:45  -5.23  -3.64  -569.765304    3      1      
iter:  23  23:26:39  -5.49  -3.55  -569.762686    2      1      
iter:  24  23:29:33  -5.61  -3.54  -569.763907    2      1      
iter:  25  23:32:27  -5.77  -3.61  -569.761985    2      1      
iter:  26  23:35:22  -5.84  -3.79  -569.761843    2      1      
iter:  27  23:38:17  -5.94  -3.92  -569.762116    2      1      
iter:  28  23:41:10  -5.57  -3.93  -569.761578    2      1      
iter:  29  23:44:04  -5.61  -3.73  -569.765008    2      1      
iter:  30  23:46:57  -5.76  -3.48  -569.761694    2      1      
iter:  31  23:49:51  -5.96  -3.72  -569.762244    2      1      
iter:  32  23:52:44  -6.19  -3.87  -569.761894    2      1      
iter:  33  23:55:37  -6.60  -4.13  -569.761756    2      1      
iter:  34  23:58:31  -6.31  -4.15  -569.762032    2      1      
iter:  35  00:01:24  -5.97  -4.07  -569.761806    2      1      
iter:  36  00:04:18  -5.98  -3.62  -569.763102    2      1      
iter:  37  00:07:12  -5.94  -3.73  -569.761963    2      1      
iter:  38  00:10:07  -6.02  -3.76  -569.761760    2      1      
iter:  39  00:13:00  -6.45  -3.96  -569.761597    2      1      
iter:  40  00:15:56  -6.91  -4.26  -569.761551    2      1      
iter:  41  00:18:50  -6.43  -4.28  -569.762520    2      1      
iter:  42  00:21:45  -6.34  -3.87  -569.761428    2      1      
iter:  43  00:24:39  -6.06  -3.79  -569.762207    2      1      
iter:  44  00:27:34  -6.09  -3.80  -569.761771    2      1      
iter:  45  00:30:28  -6.24  -4.00  -569.761727    2      1      
iter:  46  00:33:22  -6.75  -4.06  -569.761564    2      1      
iter:  47  00:36:14  -6.62  -4.28  -569.761269    2      1      
iter:  48  00:39:06  -6.66  -4.03  -569.762246    2      1      
iter:  49  00:42:01  -6.55  -3.95  -569.761886    2      1      
iter:  50  00:44:58  -6.64  -4.04  -569.761665    2      1      
iter:  51  00:47:52  -6.32  -4.20  -569.761824    2      1      
iter:  52  00:50:46  -6.54  -3.96  -569.761728    2      1      
iter:  53  00:53:41  -6.68  -4.27  -569.762112    2      1      
iter:  54  00:56:35  -6.78  -4.07  -569.761329    2      1      
iter:  55  00:59:28  -6.98  -4.10  -569.761436    2      1      
iter:  56  01:02:22  -7.30  -4.21  -569.761503    2      1      
iter:  57  01:05:15  -6.80  -4.43  -569.761716    2      1      
iter:  58  01:08:08  -6.87  -4.14  -569.761469    2      1      
iter:  59  01:11:02  -6.89  -4.33  -569.761320    2      1      
iter:  60  01:13:55  -6.68  -4.15  -569.762168    2      1      
iter:  61  01:16:50  -6.79  -4.03  -569.761819    2      1      
iter:  62  01:19:43  -7.24  -4.21  -569.761571    2      1      
iter:  63  01:22:36  -7.40  -4.66  -569.761530    2      1      

Converged after 63 iterations.

Dipole moment: (-45.164218, -28.869125, -0.055072) |e|*Ang

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

Kinetic:       +350.745106
Potential:     -476.901193
External:        +0.000000
XC:            -470.461201
Entropy (-ST):   -2.913956
Local:          +28.312736
--------------------------
Free energy:   -571.218508
Extrapolated:  -569.761530

Fermi level: -6.08697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.12884    0.13404
  0   331     -6.08410    0.10951
  0   332     -6.06949    0.10143
  0   333     -6.04472    0.08798

  1   330     -6.16572    0.30547
  1   331     -6.13072    0.27007
  1   332     -6.11317    0.25116
  1   333     -6.08869    0.22414



Forces in eV/Ang:
  0 O    -0.00000    0.00657    1.72971
  1 Mn    0.00000   -0.05515   -2.41364
  2 Mn   -0.00000    0.00420    2.76817
  3 O    -0.92173   -0.00076   -1.01375
  4 O     0.92173   -0.00076   -1.01375
  5 O     0.00000   -0.02629    0.28949
  6 O     0.00000   -0.03738   -0.69856
  7 Mn   -0.00000    0.13740    0.13375
  8 Mn   -0.00000    0.09460   -0.53919
  9 O     0.04351   -0.07189   -0.04172
 10 O    -0.04351   -0.07189   -0.04172
 11 O    -0.00000    0.22432    0.27033
 12 O     0.00000   -0.03701    0.07376
 13 Mn   -0.00000    0.00403   -0.03780
 14 Mn   -0.00000    0.05875   -0.01918
 15 O    -0.03929   -0.01602    0.06069
 16 O     0.03929   -0.01602    0.06069
 17 O     0.00000   -0.01629    0.04002
 18 O    -0.00000    0.08110    0.08425
 19 Mn    0.00000   -0.05332    0.15116
 20 Mn    0.00000   -0.05875   -0.56422
 21 O    -0.12920    0.13338    0.09840
 22 O     0.12920    0.13338    0.09840
 23 O     0.00000   -0.05944   -0.06873
 24 O     0.00000   -0.01600    1.68122
 25 Mn   -0.00000    0.04656   -2.53556
 26 Mn    0.00000   -0.00259    2.77158
 27 O    -0.91928   -0.00070   -1.01731
 28 O     0.91928   -0.00070   -1.01731
 29 O    -0.00000    0.02202    0.44447
 30 O    -0.00000    0.04573   -0.69331
 31 Mn    0.00000   -0.00541    0.17337
 32 Mn    0.00000   -0.10508   -0.22604
 33 O     0.08425    0.03738   -0.08948
 34 O    -0.08425    0.03738   -0.08948
 35 O     0.00000   -0.23876    0.24018
 36 O     0.00000   -0.05174   -0.11525
 37 Mn   -0.00000    0.04018   -0.03016
 38 Mn    0.00000    0.01503    0.03720
 39 O     0.00452    0.01907   -0.03783
 40 O    -0.00452    0.01907   -0.03783
 41 O     0.00000   -0.03922    0.06557
 42 O     0.00000   -0.03871   -0.07664
 43 Mn    0.00000   -0.05219   -0.01630
 44 Mn   -0.00000    0.60799    0.62597
 45 O    -0.11780   -0.09951    0.44896
 46 O     0.11780   -0.09951    0.44896
 47 O     0.00000   -0.06219    0.08190
 48 O    -0.00000    0.00741    1.65059
 49 Mn    0.00000   -0.00158   -2.41606
 50 Mn    0.00000   -0.00094    2.73237
 51 O    -0.91578    0.00121   -1.01278
 52 O     0.91578    0.00121   -1.01278
 53 O    -0.00000    0.00937    0.42350
 54 O     0.00000   -0.00553   -0.61113
 55 Mn    0.00000   -0.13885    0.18784
 56 Mn   -0.00000    0.05824    0.07158
 57 O     0.02196    0.04097    0.01541
 58 O    -0.02196    0.04097    0.01541
 59 O    -0.00000    0.03281    0.18925
 60 O    -0.00000    0.01627   -0.00483
 61 Mn   -0.00000    0.00869    0.06922
 62 Mn    0.00000   -0.13870   -0.01701
 63 O    -0.01011    0.00561   -0.07467
 64 O     0.01011    0.00561   -0.07467
 65 O     0.00000    0.00076    0.11939
 66 O     0.00000   -0.04739    0.03559
 67 Mn   -0.00000    0.18414    0.01772
 68 Mn    0.00000   -0.10657   -0.00835
 69 O     0.18482    0.24089   -0.21514
 70 O    -0.18482    0.24089   -0.21514
 71 O    -0.00000    0.04335   -0.01163
 72 N     0.00000   -1.25722    0.13800
 73 N    -0.00000    0.22933    1.18610
 74 O    -0.00000    0.08073   -1.60987

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.307936   24.506555    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.296359   25.606859    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.566583   22.732057    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:29:18  -3.08   +inf  -571.730148    4      1      
iter:   2  02:32:13  -0.83  -2.02  -752.370035    3      1      
iter:   3  02:35:08  -1.88  -1.12  -601.836718    3      1      
iter:   4  02:38:03  -1.86  -1.52  -572.981731    3      1      
iter:   5  02:40:58  -2.08  -2.00  -570.150642    4      1      
iter:   6  02:43:53  -2.45  -2.45  -569.956440    4      1      
iter:   7  02:46:48  -2.41  -2.55  -570.748492    4      1      
iter:   8  02:49:42  -3.03  -2.17  -569.820454    3      1      
iter:   9  02:52:37  -3.43  -2.84  -569.785936    2      1      
iter:  10  02:55:30  -3.72  -3.13  -569.898199    3      1      
iter:  11  02:58:25  -3.82  -2.65  -569.778561    3      1      
iter:  12  03:01:19  -4.18  -3.29  -569.777045    3      1      
iter:  13  03:04:14  -3.96  -3.34  -569.812035    3      1      
iter:  14  03:07:07  -4.18  -2.83  -569.773895    3      1      
iter:  15  03:10:01  -4.64  -3.46  -569.776352    2      1      
iter:  16  03:12:56  -4.51  -3.15  -569.785613    3      1      
iter:  17  03:15:52  -4.89  -3.15  -569.771708    3      1      
iter:  18  03:18:47  -5.43  -3.44  -569.770140    2      1      
iter:  19  03:21:42  -5.51  -3.48  -569.770441    3      1      
iter:  20  03:24:36  -5.61  -3.51  -569.769248    3      1      
iter:  21  03:27:30  -5.03  -3.59  -569.776538    2      1      
iter:  22  03:30:23  -5.19  -3.35  -569.768399    2      1      
iter:  23  03:33:17  -5.27  -3.72  -569.768876    2      1      
iter:  24  03:36:12  -5.55  -3.72  -569.768689    2      1      
iter:  25  03:39:06  -5.89  -3.86  -569.768018    2      1      
iter:  26  03:42:02  -6.27  -3.77  -569.767992    2      1      
iter:  27  03:44:57  -6.27  -3.99  -569.768011    2      1      
iter:  28  03:47:53  -6.39  -4.13  -569.768017    2      1      
iter:  29  03:50:48  -6.35  -4.08  -569.767529    2      1      
iter:  30  03:53:43  -6.33  -3.87  -569.767701    2      1      
iter:  31  03:56:36  -6.04  -4.03  -569.769379    2      1      
iter:  32  03:59:29  -6.03  -3.68  -569.768055    2      1      
iter:  33  04:02:24  -6.40  -4.07  -569.767678    2      1      
iter:  34  04:05:17  -6.69  -4.00  -569.767596    2      1      
iter:  35  04:08:12  -7.12  -4.24  -569.767773    2      1      
iter:  36  04:11:06  -7.41  -4.37  -569.767624    2      1      

Converged after 36 iterations.

Dipole moment: (-45.164545, -28.870701, -0.052311) |e|*Ang

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

Kinetic:       +350.502450
Potential:     -476.746645
External:        +0.000000
XC:            -470.376183
Entropy (-ST):   -2.914032
Local:          +28.309769
--------------------------
Free energy:   -571.224640
Extrapolated:  -569.767624

Fermi level: -6.08478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.12673    0.13408
  0   331     -6.08204    0.10959
  0   332     -6.06744    0.10150
  0   333     -6.04262    0.08803

  1   330     -6.16343    0.30537
  1   331     -6.12849    0.27003
  1   332     -6.11103    0.25122
  1   333     -6.08646    0.22409



Forces in eV/Ang:
  0 O    -0.00000    0.00300    1.73520
  1 Mn    0.00000   -0.05848   -2.41310
  2 Mn   -0.00000    0.00171    2.76484
  3 O    -0.92351   -0.00232   -1.01313
  4 O     0.92351   -0.00232   -1.01313
  5 O     0.00000   -0.02824    0.28690
  6 O     0.00000   -0.03759   -0.70133
  7 Mn   -0.00000    0.13749    0.13316
  8 Mn   -0.00000    0.09376   -0.53965
  9 O     0.04326   -0.07209   -0.04245
 10 O    -0.04326   -0.07209   -0.04245
 11 O    -0.00000    0.22402    0.26820
 12 O     0.00000   -0.03788    0.07380
 13 Mn   -0.00000    0.00596   -0.03886
 14 Mn   -0.00000    0.05619   -0.02185
 15 O    -0.03895   -0.01671    0.06009
 16 O     0.03895   -0.01671    0.06009
 17 O     0.00000   -0.01624    0.03692
 18 O    -0.00000    0.08402    0.08655
 19 Mn    0.00000   -0.05398    0.15087
 20 Mn    0.00000   -0.06173   -0.55934
 21 O    -0.13097    0.13239    0.10011
 22 O     0.13097    0.13239    0.10011
 23 O     0.00000   -0.05750   -0.05977
 24 O     0.00000   -0.01235    1.68702
 25 Mn   -0.00000    0.04650   -2.52910
 26 Mn    0.00000   -0.00025    2.76812
 27 O    -0.92107   -0.00078   -1.01689
 28 O     0.92107   -0.00078   -1.01689
 29 O    -0.00000    0.02375    0.44149
 30 O    -0.00000    0.04571   -0.69604
 31 Mn    0.00000   -0.00629    0.17271
 32 Mn    0.00000   -0.10504   -0.22651
 33 O     0.08390    0.03692   -0.09021
 34 O    -0.08390    0.03692   -0.09021
 35 O     0.00000   -0.23877    0.23839
 36 O     0.00000   -0.05020   -0.11532
 37 Mn   -0.00000    0.03927   -0.03119
 38 Mn   -0.00000    0.01727    0.03492
 39 O     0.00384    0.01886   -0.03863
 40 O    -0.00384    0.01886   -0.03863
 41 O     0.00000   -0.03736    0.07095
 42 O     0.00000   -0.04103   -0.07335
 43 Mn    0.00000   -0.05252   -0.01766
 44 Mn   -0.00000    0.62768    0.64506
 45 O    -0.11907   -0.09811    0.45952
 46 O     0.11907   -0.09811    0.45952
 47 O     0.00000   -0.06305    0.09258
 48 O    -0.00000    0.00744    1.65651
 49 Mn   -0.00000    0.00175   -2.41544
 50 Mn    0.00000   -0.00077    2.72847
 51 O    -0.91759    0.00283   -1.01226
 52 O     0.91759    0.00283   -1.01226
 53 O    -0.00000    0.00958    0.42057
 54 O     0.00000   -0.00536   -0.61617
 55 Mn    0.00000   -0.13805    0.18701
 56 Mn   -0.00000    0.05880    0.07144
 57 O     0.02154    0.04159    0.01446
 58 O    -0.02154    0.04159    0.01446
 59 O    -0.00000    0.03305    0.18739
 60 O    -0.00000    0.01561   -0.00547
 61 Mn   -0.00000    0.00827    0.07102
 62 Mn    0.00000   -0.13786   -0.01774
 63 O    -0.00955    0.00628   -0.07529
 64 O     0.00955    0.00628   -0.07529
 65 O     0.00000   -0.00174    0.11638
 66 O     0.00000   -0.04618    0.03658
 67 Mn   -0.00000    0.18759    0.01584
 68 Mn    0.00000   -0.10927   -0.00811
 69 O     0.19135    0.24636   -0.23184
 70 O    -0.19135    0.24636   -0.23184
 71 O    -0.00000    0.04235   -0.01392
 72 N     0.00000   -1.24453    0.42174
 73 N    -0.00000    0.19975    0.90447
 74 O    -0.00000    0.05287   -1.55282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.309503   24.507642    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.296965   25.607917    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.578029   22.731189    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:36:47  -3.22   +inf  -571.430107    3      1      
iter:   2  05:39:42  -0.92  -2.08  -722.334316    3      1      
iter:   3  05:42:38  -1.90  -1.17  -594.941077    4      1      
iter:   4  05:45:31  -1.97  -1.56  -571.507580    4      1      
iter:   5  05:48:26  -2.35  -2.09  -571.015876    4      1      
iter:   6  05:51:21  -2.60  -2.16  -569.791259    3      1      
iter:   7  05:54:14  -2.67  -3.03  -570.179044    3      1      
iter:   8  05:57:08  -3.21  -2.44  -569.798035    3      1      
iter:   9  06:00:02  -3.55  -2.98  -569.775207    3      1      
iter:  10  06:02:56  -3.88  -3.35  -569.780441    3      1      
iter:  11  06:05:49  -4.12  -3.14  -569.791397    3      1      
iter:  12  06:08:44  -4.19  -3.00  -569.771080    3      1      
iter:  13  06:11:37  -4.54  -3.65  -569.770800    3      1      
iter:  14  06:14:32  -4.78  -3.59  -569.770911    3      1      
iter:  15  06:17:25  -4.81  -3.43  -569.770947    2      1      
iter:  16  06:20:20  -5.08  -3.72  -569.769742    3      1      
iter:  17  06:23:15  -5.20  -3.76  -569.770044    3      1      
iter:  18  06:26:09  -5.57  -3.68  -569.769358    3      1      
iter:  19  06:29:03  -5.82  -3.61  -569.769031    2      1      
iter:  20  06:31:58  -5.92  -3.79  -569.769291    2      1      
iter:  21  06:34:52  -5.91  -3.87  -569.768765    2      1      
iter:  22  06:37:44  -5.94  -3.76  -569.768875    2      1      
iter:  23  06:40:37  -6.04  -3.80  -569.769065    2      1      
iter:  24  06:43:31  -5.54  -3.65  -569.774010    2      1      
iter:  25  06:46:23  -5.66  -3.42  -569.768721    2      1      
iter:  26  06:49:18  -6.15  -4.04  -569.768624    2      1      
iter:  27  06:52:15  -6.71  -3.91  -569.768636    2      1      
iter:  28  06:55:09  -6.87  -4.01  -569.768619    2      1      
iter:  29  06:58:04  -6.94  -4.01  -569.768618    2      1      
iter:  30  07:00:57  -6.48  -4.03  -569.768359    2      1      
iter:  31  07:03:50  -6.23  -3.84  -569.769265    2      1      
iter:  32  07:06:42  -5.68  -3.99  -569.772212    3      1      
iter:  33  07:09:35  -5.78  -3.50  -569.768559    3      1      
iter:  34  07:12:27  -6.22  -4.02  -569.768567    2      1      
iter:  35  07:15:22  -6.62  -4.04  -569.768381    2      1      
iter:  36  07:18:14  -7.29  -4.04  -569.768401    2      1      
iter:  37  07:21:05  -7.07  -4.18  -569.768389    2      1      
iter:  38  07:23:59  -6.68  -4.16  -569.768226    2      1      
iter:  39  07:26:51  -6.47  -4.13  -569.768522    2      1      
iter:  40  07:29:46  -6.63  -4.12  -569.768310    2      1      
iter:  41  07:32:39  -5.80  -4.07  -569.774420    2      1      
iter:  42  07:35:32  -5.85  -3.35  -569.768269    2      1      
iter:  43  07:38:26  -6.55  -4.19  -569.768286    2      1      
iter:  44  07:41:19  -7.08  -4.37  -569.768280    2      1      
iter:  45  07:44:13  -7.11  -4.37  -569.768329    2      1      
iter:  46  07:47:05  -7.38  -4.35  -569.768296    2      1      
iter:  47  07:49:56  -6.50  -4.46  -569.769893    2      1      
iter:  48  07:52:48  -6.46  -3.74  -569.768281    2      1      
iter:  49  07:55:39  -7.10  -4.20  -569.768248    2      1      
iter:  50  07:58:32  -7.54  -4.37  -569.768282    2      1      

Converged after 50 iterations.

Dipole moment: (-45.164414, -28.870859, -0.058497) |e|*Ang

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

Kinetic:       +350.306860
Potential:     -476.584894
External:        +0.000000
XC:            -470.345979
Entropy (-ST):   -2.914275
Local:          +28.312869
--------------------------
Free energy:   -571.225419
Extrapolated:  -569.768282

Fermi level: -6.09083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13302    0.13421
  0   331     -6.08818    0.10964
  0   332     -6.07355    0.10154
  0   333     -6.04877    0.08808

  1   330     -6.16954    0.30543
  1   331     -6.13454    0.27003
  1   332     -6.11711    0.25125
  1   333     -6.09260    0.22419



Forces in eV/Ang:
  0 O    -0.00000    0.00528    1.73509
  1 Mn    0.00000   -0.05667   -2.41320
  2 Mn   -0.00000    0.00253    2.76430
  3 O    -0.92348   -0.00171   -1.01316
  4 O     0.92348   -0.00171   -1.01316
  5 O     0.00000   -0.02747    0.28675
  6 O     0.00000   -0.03745   -0.70260
  7 Mn   -0.00000    0.13647    0.13370
  8 Mn   -0.00000    0.09349   -0.53906
  9 O     0.04375   -0.07271   -0.04189
 10 O    -0.04375   -0.07271   -0.04189
 11 O    -0.00000    0.22428    0.27016
 12 O     0.00000   -0.03671    0.07619
 13 Mn   -0.00000    0.00766   -0.03834
 14 Mn   -0.00000    0.05814   -0.02019
 15 O    -0.03897   -0.01652    0.05993
 16 O     0.03897   -0.01652    0.05993
 17 O     0.00000   -0.01702    0.03633
 18 O    -0.00000    0.08252    0.08358
 19 Mn    0.00000   -0.05276    0.14630
 20 Mn    0.00000   -0.06178   -0.56098
 21 O    -0.12958    0.13247    0.09712
 22 O     0.12958    0.13247    0.09712
 23 O     0.00000   -0.05800   -0.06564
 24 O     0.00000   -0.01464    1.68701
 25 Mn   -0.00000    0.04646   -2.53232
 26 Mn    0.00000   -0.00103    2.76759
 27 O    -0.92110   -0.00079   -1.01668
 28 O     0.92110   -0.00079   -1.01668
 29 O    -0.00000    0.02323    0.44150
 30 O    -0.00000    0.04586   -0.69714
 31 Mn    0.00000   -0.00518    0.17315
 32 Mn    0.00000   -0.10366   -0.22584
 33 O     0.08425    0.03757   -0.08985
 34 O    -0.08425    0.03757   -0.08985
 35 O     0.00000   -0.23852    0.24008
 36 O     0.00000   -0.05031   -0.11412
 37 Mn   -0.00000    0.03841   -0.03088
 38 Mn    0.00000    0.01499    0.03682
 39 O     0.00367    0.01899   -0.03858
 40 O    -0.00367    0.01899   -0.03858
 41 O     0.00000   -0.03775    0.07425
 42 O     0.00000   -0.04064   -0.07764
 43 Mn    0.00000   -0.05051   -0.01861
 44 Mn   -0.00000    0.66664    0.68115
 45 O    -0.12317   -0.09528    0.46784
 46 O     0.12317   -0.09528    0.46784
 47 O     0.00000   -0.06369    0.08503
 48 O    -0.00000    0.00745    1.65555
 49 Mn    0.00000   -0.00003   -2.41540
 50 Mn    0.00000   -0.00083    2.72910
 51 O    -0.91759    0.00223   -1.01218
 52 O     0.91759    0.00223   -1.01218
 53 O    -0.00000    0.00946    0.42123
 54 O     0.00000   -0.00561   -0.61602
 55 Mn    0.00000   -0.13814    0.18783
 56 Mn   -0.00000    0.05754    0.07157
 57 O     0.02223    0.04163    0.01506
 58 O    -0.02223    0.04163    0.01506
 59 O    -0.00000    0.03265    0.18902
 60 O    -0.00000    0.01457   -0.00398
 61 Mn   -0.00000    0.00691    0.07315
 62 Mn    0.00000   -0.13784   -0.01694
 63 O    -0.00957    0.00609   -0.07553
 64 O     0.00957    0.00609   -0.07553
 65 O     0.00000   -0.00148    0.11394
 66 O     0.00000   -0.04662    0.03427
 67 Mn   -0.00000    0.18612    0.01571
 68 Mn    0.00000   -0.11664   -0.00556
 69 O     0.20141    0.25446   -0.25033
 70 O    -0.20141    0.25446   -0.25033
 71 O    -0.00000    0.04246   -0.01524
 72 N     0.00000   -1.19797    0.41111
 73 N    -0.00000    0.21321    0.86292
 74 O    -0.00000    0.00672   -1.59971

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.326334   24.514902    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.309376   25.615542    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.581943   22.731878    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:15:32  -2.85   +inf  -571.314462    3      1      
iter:   2  08:18:27  -0.99  -2.07  -717.481674    3      1      
iter:   3  08:21:21  -1.94  -1.18  -593.586987    4      1      
iter:   4  08:24:14  -1.95  -1.55  -571.257322    4      1      
iter:   5  08:27:08  -2.34  -2.12  -570.480746    4      1      
iter:   6  08:30:03  -2.59  -2.33  -569.776080    3      1      
iter:   7  08:32:57  -2.76  -3.08  -569.932440    3      1      
iter:   8  08:35:51  -3.29  -2.61  -569.781573    3      1      
iter:   9  08:38:44  -3.60  -3.04  -569.765642    3      1      
iter:  10  08:41:37  -3.84  -3.35  -569.782644    3      1      
iter:  11  08:44:31  -4.16  -2.98  -569.764924    2      1      
iter:  12  08:47:25  -4.16  -3.26  -569.766456    3      1      
iter:  13  08:50:19  -4.42  -3.30  -569.765935    3      1      
iter:  14  08:53:13  -4.61  -3.35  -569.761165    3      1      
iter:  15  08:56:06  -4.63  -3.44  -569.763816    2      1      
iter:  16  08:59:01  -4.90  -3.53  -569.760604    3      1      
iter:  17  09:01:55  -5.29  -3.68  -569.759854    2      1      
iter:  18  09:04:48  -5.57  -3.65  -569.760333    2      1      
iter:  19  09:07:42  -5.41  -3.56  -569.759983    3      1      
iter:  20  09:10:35  -5.25  -3.69  -569.763593    3      1      
iter:  21  09:13:27  -5.43  -3.49  -569.758834    2      1      
iter:  22  09:16:20  -5.65  -3.88  -569.759718    2      1      
iter:  23  09:19:13  -5.62  -3.95  -569.760762    2      1      
iter:  24  09:22:05  -5.93  -3.82  -569.759841    2      1      
iter:  25  09:24:59  -6.32  -3.93  -569.759303    2      1      
iter:  26  09:27:53  -6.43  -4.18  -569.759118    2      1      
iter:  27  09:30:47  -6.80  -4.10  -569.759478    2      1      
iter:  28  09:33:41  -6.86  -4.38  -569.759247    2      1      
iter:  29  09:36:36  -6.56  -4.30  -569.759140    2      1      
iter:  30  09:39:29  -6.36  -4.28  -569.759518    2      1      
iter:  31  09:42:23  -6.24  -3.88  -569.760318    2      1      
iter:  32  09:45:17  -6.18  -3.86  -569.760032    2      1      
iter:  33  09:48:09  -6.46  -4.00  -569.759145    2      1      
iter:  34  09:51:03  -6.76  -4.11  -569.759317    2      1      
iter:  35  09:53:56  -7.38  -4.46  -569.759207    2      1      
iter:  36  09:56:48  -7.15  -4.51  -569.759431    2      1      
iter:  37  09:59:41  -7.17  -4.37  -569.759261    2      1      
iter:  38  10:02:33  -7.15  -4.23  -569.759394    2      1      
iter:  39  10:05:26  -6.68  -4.36  -569.759906    2      1      
iter:  40  10:08:20  -6.78  -4.07  -569.759183    2      1      
iter:  41  10:11:14  -7.18  -4.38  -569.759239    2      1      
iter:  42  10:14:07  -7.28  -4.55  -569.759161    2      1      
iter:  43  10:17:00  -7.43  -4.21  -569.759317    2      1      

Converged after 43 iterations.

Dipole moment: (-45.164311, -28.871702, -0.056564) |e|*Ang

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

Kinetic:       +349.977970
Potential:     -476.290211
External:        +0.000000
XC:            -470.301499
Entropy (-ST):   -2.914431
Local:          +28.311638
--------------------------
Free energy:   -571.216533
Extrapolated:  -569.759317

Fermi level: -6.08940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13191    0.13438
  0   331     -6.08712    0.10984
  0   332     -6.07228    0.10162
  0   333     -6.04777    0.08831

  1   330     -6.16807    0.30539
  1   331     -6.13321    0.27013
  1   332     -6.11540    0.25095
  1   333     -6.09056    0.22351



Forces in eV/Ang:
  0 O    -0.00000    0.00304    1.73145
  1 Mn    0.00000   -0.05856   -2.41889
  2 Mn   -0.00000    0.00092    2.76736
  3 O    -0.92334   -0.00294   -1.01372
  4 O     0.92334   -0.00294   -1.01372
  5 O     0.00000   -0.02832    0.28792
  6 O     0.00000   -0.03762   -0.70022
  7 Mn   -0.00000    0.13651    0.13353
  8 Mn   -0.00000    0.09300   -0.54046
  9 O     0.04399   -0.07249   -0.04267
 10 O    -0.04399   -0.07249   -0.04267
 11 O    -0.00000    0.22427    0.26852
 12 O     0.00000   -0.03655    0.07323
 13 Mn   -0.00000    0.00388   -0.03717
 14 Mn   -0.00000    0.05771   -0.02222
 15 O    -0.03961   -0.01600    0.05879
 16 O     0.03961   -0.01600    0.05879
 17 O     0.00000   -0.01611    0.03565
 18 O    -0.00000    0.08168    0.08452
 19 Mn    0.00000   -0.05310    0.14057
 20 Mn    0.00000   -0.05835   -0.55939
 21 O    -0.12874    0.13291    0.09502
 22 O     0.12874    0.13291    0.09502
 23 O     0.00000   -0.05877   -0.06782
 24 O     0.00000   -0.01242    1.68309
 25 Mn   -0.00000    0.04631   -2.53410
 26 Mn   -0.00000    0.00058    2.77067
 27 O    -0.92104   -0.00079   -1.01738
 28 O     0.92104   -0.00079   -1.01738
 29 O    -0.00000    0.02403    0.44261
 30 O    -0.00000    0.04593   -0.69489
 31 Mn    0.00000   -0.00564    0.17301
 32 Mn    0.00000   -0.10358   -0.22720
 33 O     0.08452    0.03727   -0.09032
 34 O    -0.08452    0.03727   -0.09032
 35 O     0.00000   -0.23876    0.23840
 36 O     0.00000   -0.05221   -0.11644
 37 Mn   -0.00000    0.03602   -0.03301
 38 Mn   -0.00000    0.01668    0.03477
 39 O     0.00438    0.01910   -0.03940
 40 O    -0.00438    0.01910   -0.03940
 41 O     0.00000   -0.04007    0.07376
 42 O     0.00000   -0.04055   -0.07756
 43 Mn    0.00000   -0.04851   -0.02188
 44 Mn   -0.00000    0.68952    0.72451
 45 O    -0.12476   -0.09292    0.47063
 46 O     0.12476   -0.09292    0.47063
 47 O     0.00000   -0.06381    0.08200
 48 O    -0.00000    0.00747    1.65137
 49 Mn   -0.00000    0.00194   -2.42140
 50 Mn    0.00000   -0.00084    2.73254
 51 O    -0.91743    0.00347   -1.01275
 52 O     0.91743    0.00347   -1.01275
 53 O    -0.00000    0.00940    0.42174
 54 O     0.00000   -0.00552   -0.61509
 55 Mn    0.00000   -0.13771    0.18762
 56 Mn   -0.00000    0.05824    0.07036
 57 O     0.02242    0.04173    0.01447
 58 O    -0.02242    0.04173    0.01447
 59 O    -0.00000    0.03281    0.18782
 60 O    -0.00000    0.01456   -0.00681
 61 Mn   -0.00000    0.01643    0.07333
 62 Mn    0.00000   -0.13937   -0.01834
 63 O    -0.01020    0.00548   -0.07621
 64 O     0.01020    0.00548   -0.07621
 65 O     0.00000   -0.00059    0.11223
 66 O     0.00000   -0.04704    0.03407
 67 Mn   -0.00000    0.18587    0.01273
 68 Mn    0.00000   -0.12158   -0.00182
 69 O     0.20567    0.25685   -0.25462
 70 O    -0.20567    0.25685   -0.25462
 71 O    -0.00000    0.04281   -0.01451
 72 N     0.00000   -1.15403    0.51964
 73 N    -0.00000    0.21248    0.75966
 74 O     0.00000   -0.04378   -1.68219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    3.355255   24.525765    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.327342   25.622694    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.584794   22.726834    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:29:36  -2.55   +inf  -570.357483    4      1      
iter:   2  10:32:32  -1.55  -2.26  -647.172841    3      1      
iter:   3  10:35:27  -2.11  -1.33  -573.583057    3      1      
iter:   4  10:38:23  -2.45  -1.94  -570.125148    3      1      
iter:   5  10:41:18  -2.64  -2.45  -569.827891    4      1      
iter:   6  10:44:12  -3.02  -2.73  -569.791440    3      1      
iter:   7  10:47:06  -3.49  -2.80  -569.769902    3      1      
iter:   8  10:50:01  -3.77  -3.03  -569.756917    3      1      
iter:   9  10:52:53  -4.07  -3.25  -569.755074    2      1      
iter:  10  10:55:48  -4.35  -3.33  -569.751316    3      1      
iter:  11  10:58:42  -4.52  -3.54  -569.752566    2      1      
iter:  12  11:01:35  -4.77  -3.49  -569.751140    3      1      
iter:  13  11:04:28  -4.67  -3.54  -569.756615    3      1      
iter:  14  11:07:23  -4.80  -3.16  -569.765170    2      1      
iter:  15  11:10:18  -4.78  -3.11  -569.760160    3      1      
iter:  16  11:13:12  -5.09  -3.17  -569.751267    3      1      
iter:  17  11:16:06  -5.27  -3.61  -569.751523    2      1      
iter:  18  11:18:59  -5.49  -3.48  -569.750856    2      1      
iter:  19  11:21:52  -5.54  -3.55  -569.753638    2      1      
iter:  20  11:24:46  -5.05  -3.37  -569.756822    2      1      
iter:  21  11:27:38  -5.03  -3.14  -569.750601    2      1      
iter:  22  11:30:31  -5.25  -3.49  -569.751835    3      1      
iter:  23  11:33:25  -5.36  -3.43  -569.750660    2      1      
iter:  24  11:36:19  -5.69  -3.56  -569.749603    3      1      
iter:  25  11:39:12  -6.03  -3.66  -569.748500    2      1      
iter:  26  11:42:07  -5.64  -3.82  -569.752464    2      1      
iter:  27  11:45:01  -5.66  -3.43  -569.749812    2      1      
