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

User:   hao@node490.cluster
Date:   Mon May 31 09:45:43 2021
Arch:   x86_64
Pid:    19320
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: 139.48 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                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.372689   24.066245    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.628837   25.142078    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.329618   22.741646    ( 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  09:49:40  +0.81   +inf  -631.160216    3      1      
iter:   2  09:52:33  +0.03  -1.08  -671.010549    3      1      
iter:   3  09:55:24  +0.20  -1.06  -1012.715484    34     1      
iter:   4  09:58:16  +0.46  -0.89  -1032.654463    3      1      
iter:   5  10:01:09  -0.51  -0.88  -771.132871    35     1      
iter:   6  10:04:00  -0.43  -1.16  -665.252395    35     1      
iter:   7  10:06:52  +0.04  -1.17  -718.294253    37     1      
iter:   8  10:09:43  -0.17  -1.12  -673.997495    36     1      
iter:   9  10:12:35  -1.07  -1.16  -606.537956    37     1      
iter:  10  10:15:26  -0.38  -1.29  -696.886601    34     1      
iter:  11  10:18:18  -0.19  -1.11  -694.708325    36     1      
iter:  12  10:21:10  -0.42  -1.21  -643.733303    37     1      
iter:  13  10:24:03  -0.61  -1.27  -603.285808    36     1      
iter:  14  10:26:55  -0.81  -1.32  -633.370805    36     1      
iter:  15  10:29:47  -1.32  -1.26  -574.255727    37     1      
iter:  16  10:32:40  -1.90  -1.53  -571.093476    3      1      
iter:  17  10:35:31  -2.25  -1.58  -572.036647    3      1      
iter:  18  10:38:21  -2.22  -1.56  -575.544045    4      1      
iter:  19  10:41:14  -1.96  -1.52  -576.572978    4      1      
iter:  20  10:44:06  -1.78  -1.54  -575.358470    37     1      
iter:  21  10:46:59  -1.93  -1.56  -579.350413    3      1      
iter:  22  10:49:51  -2.26  -1.51  -573.723788    34     1      
iter:  23  10:52:43  -2.22  -1.61  -572.219627    37     1      
iter:  24  10:55:35  -2.24  -1.63  -572.430026    31     1      
iter:  25  10:58:25  -2.53  -1.65  -570.499083    3      1      
iter:  26  11:01:17  -1.84  -1.72  -587.486637    3      1      
iter:  27  11:04:10  -1.72  -1.52  -575.090758    3      1      
iter:  28  11:07:03  -1.90  -1.66  -578.489067    4      1      
iter:  29  11:09:54  -1.80  -1.62  -576.895620    36     1      
iter:  30  11:12:47  -1.74  -1.67  -578.418206    37     1      
iter:  31  11:15:39  -2.13  -1.62  -570.772644    4      1      
iter:  32  11:18:32  -2.76  -1.82  -570.853344    3      1      
iter:  33  11:21:22  -2.62  -1.83  -571.388915    3      1      
iter:  34  11:24:13  -2.38  -1.85  -571.292444    4      1      
iter:  35  11:27:05  -2.03  -2.00  -573.587466    4      1      
iter:  36  11:29:56  -2.63  -1.90  -571.440885    4      1      
iter:  37  11:32:47  -1.89  -2.05  -580.931774    37     1      
iter:  38  11:35:40  -2.03  -1.71  -572.958902    34     1      
iter:  39  11:38:32  -2.45  -1.97  -570.635845    4      1      
iter:  40  11:41:24  -2.95  -2.24  -570.549438    3      1      
iter:  41  11:44:15  -3.12  -2.28  -570.572750    3      1      
iter:  42  11:47:08  -3.26  -2.34  -570.615162    3      1      
iter:  43  11:49:58  -3.08  -2.31  -571.109396    4      1      
iter:  44  11:52:50  -3.06  -2.24  -570.657773    3      1      
iter:  45  11:55:42  -2.75  -2.46  -571.621853    3      1      
iter:  46  11:58:34  -3.02  -2.15  -570.752036    3      1      
iter:  47  12:01:27  -3.29  -2.45  -570.560338    3      1      
iter:  48  12:04:20  -3.93  -2.58  -570.454837    3      1      
iter:  49  12:07:12  -4.55  -2.78  -570.437695    3      1      
iter:  50  12:10:04  -4.79  -2.86  -570.440185    3      1      
iter:  51  12:12:57  -4.35  -2.85  -570.452873    3      1      
iter:  52  12:15:50  -3.92  -2.82  -570.497446    2      1      
iter:  53  12:18:42  -4.04  -2.73  -570.447773    3      1      
iter:  54  12:21:35  -4.44  -2.93  -570.438459    3      1      
iter:  55  12:24:26  -4.15  -3.03  -570.485100    3      1      
iter:  56  12:27:18  -4.28  -2.83  -570.439758    3      1      
iter:  57  12:30:11  -4.39  -3.07  -570.455703    2      1      
iter:  58  12:33:03  -4.49  -2.92  -570.445957    3      1      
iter:  59  12:35:55  -4.65  -3.04  -570.444658    3      1      
iter:  60  12:38:47  -5.03  -3.07  -570.437729    3      1      
iter:  61  12:41:38  -5.39  -3.18  -570.433247    2      1      
iter:  62  12:44:30  -5.83  -3.30  -570.435168    2      1      
iter:  63  12:47:21  -5.27  -3.31  -570.437842    2      1      
iter:  64  12:50:12  -5.28  -3.17  -570.437135    3      1      
iter:  65  12:53:03  -5.34  -3.30  -570.437886    3      1      
iter:  66  12:55:54  -5.13  -3.24  -570.439677    3      1      
iter:  67  12:58:46  -5.34  -3.10  -570.435730    3      1      
iter:  68  13:01:37  -5.84  -3.36  -570.434277    2      1      
iter:  69  13:04:28  -5.85  -3.39  -570.435459    2      1      
iter:  70  13:07:19  -5.85  -3.37  -570.434350    3      1      
iter:  71  13:10:11  -5.81  -3.38  -570.436041    3      1      
iter:  72  13:13:02  -5.17  -3.35  -570.449019    2      1      
iter:  73  13:15:54  -5.22  -3.06  -570.435095    2      1      
iter:  74  13:18:45  -5.59  -3.43  -570.435450    2      1      
iter:  75  13:21:37  -5.88  -3.46  -570.435292    2      1      
iter:  76  13:24:28  -5.90  -3.45  -570.436025    3      1      
iter:  77  13:27:19  -6.04  -3.46  -570.435737    3      1      
iter:  78  13:30:11  -5.59  -3.48  -570.438003    2      1      
iter:  79  13:33:03  -5.60  -3.23  -570.436439    2      1      
iter:  80  13:35:56  -5.66  -3.53  -570.435268    2      1      
iter:  81  13:38:48  -5.81  -3.50  -570.436201    2      1      
iter:  82  13:41:40  -5.65  -3.51  -570.435751    3      1      
iter:  83  13:44:31  -5.83  -3.48  -570.435314    3      1      
iter:  84  13:47:22  -5.85  -3.54  -570.438933    2      1      
iter:  85  13:50:14  -5.95  -3.39  -570.435055    2      1      
iter:  86  13:53:04  -5.89  -3.63  -570.435915    2      1      
iter:  87  13:55:55  -6.13  -3.60  -570.435683    2      1      
iter:  88  13:58:46  -5.72  -3.64  -570.436771    3      1      
iter:  89  14:01:37  -5.74  -3.52  -570.436428    3      1      
iter:  90  14:04:28  -5.85  -3.57  -570.436195    2      1      
iter:  91  14:07:19  -5.93  -3.45  -570.436076    2      1      
iter:  92  14:10:11  -6.13  -3.72  -570.435614    2      1      
iter:  93  14:13:01  -6.68  -3.71  -570.435577    2      1      
iter:  94  14:15:53  -6.14  -3.77  -570.436460    2      1      
iter:  95  14:18:44  -5.91  -3.62  -570.435972    3      1      
iter:  96  14:21:36  -6.02  -3.64  -570.438246    2      1      
iter:  97  14:24:26  -6.04  -3.54  -570.435243    2      1      
iter:  98  14:27:18  -6.21  -3.80  -570.435610    2      1      
iter:  99  14:30:10  -6.85  -3.79  -570.435478    2      1      
iter: 100  14:33:03  -6.69  -3.88  -570.435492    2      1      
iter: 101  14:35:54  -6.51  -3.78  -570.435869    2      1      
iter: 102  14:38:46  -6.60  -3.81  -570.435334    2      1      
iter: 103  14:41:37  -6.39  -3.75  -570.436075    2      1      
iter: 104  14:44:29  -6.32  -3.85  -570.435859    2      1      
iter: 105  14:47:20  -6.56  -3.82  -570.435618    2      1      
iter: 106  14:50:11  -6.77  -3.94  -570.435973    2      1      
iter: 107  14:53:03  -6.84  -3.86  -570.435598    2      1      
iter: 108  14:55:54  -7.09  -3.94  -570.436042    2      1      
iter: 109  14:58:45  -6.71  -3.91  -570.435371    2      1      
iter: 110  15:01:36  -6.64  -3.93  -570.435786    2      1      
iter: 111  15:04:27  -6.51  -3.94  -570.435770    2      1      
iter: 112  15:07:18  -6.51  -3.97  -570.435472    2      1      
iter: 113  15:10:10  -6.58  -3.82  -570.435919    2      1      
iter: 114  15:13:01  -6.95  -3.93  -570.435404    2      1      
iter: 115  15:15:53  -6.76  -4.03  -570.435828    2      1      
iter: 116  15:18:45  -7.19  -4.02  -570.435679    2      1      
iter: 117  15:21:36  -6.77  -4.07  -570.435626    2      1      
iter: 118  15:24:26  -6.54  -4.05  -570.436507    2      1      
iter: 119  15:27:17  -6.55  -3.82  -570.435626    2      1      
iter: 120  15:30:08  -6.86  -3.97  -570.435916    2      1      
iter: 121  15:32:59  -6.75  -4.11  -570.435550    2      1      
iter: 122  15:35:50  -7.33  -4.10  -570.435656    2      1      
iter: 123  15:38:42  -7.16  -4.22  -570.435726    2      1      
iter: 124  15:41:33  -7.10  -4.19  -570.435453    2      1      
iter: 125  15:44:25  -7.09  -4.07  -570.435895    2      1      
iter: 126  15:47:17  -7.24  -4.13  -570.435591    2      1      
iter: 127  15:50:08  -6.89  -4.24  -570.435832    2      1      
iter: 128  15:52:58  -7.25  -4.14  -570.435661    2      1      
iter: 129  15:55:49  -7.34  -4.31  -570.435617    2      1      
iter: 130  15:58:40  -7.70  -4.31  -570.435817    2      1      

Converged after 130 iterations.

Dipole moment: (-45.165173, -29.112035, -0.065804) |e|*Ang

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

Kinetic:       +346.619218
Potential:     -474.243791
External:        +0.000000
XC:            -469.700611
Entropy (-ST):   -2.909678
Local:          +28.344205
--------------------------
Free energy:   -571.890656
Extrapolated:  -570.435817

Fermi level: -6.09908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13708    0.13197
  0   331     -6.09471    0.10868
  0   332     -6.08090    0.10104
  0   333     -6.05692    0.08803

  1   330     -6.17700    0.30466
  1   331     -6.14515    0.27252
  1   332     -6.12547    0.25137
  1   333     -6.10041    0.22369



Forces in eV/Ang:
  0 O    -0.00000    0.00551    1.72712
  1 Mn    0.00000   -0.05663   -2.42013
  2 Mn   -0.00000    0.00277    2.76672
  3 O    -0.92270   -0.00166   -1.01612
  4 O     0.92270   -0.00166   -1.01612
  5 O     0.00000   -0.02747    0.29012
  6 O     0.00000   -0.03741   -0.69868
  7 Mn   -0.00000    0.13674    0.13410
  8 Mn   -0.00000    0.09480   -0.53865
  9 O     0.04391   -0.07227   -0.04391
 10 O    -0.04391   -0.07227   -0.04391
 11 O    -0.00000    0.22390    0.26790
 12 O     0.00000   -0.04579    0.06717
 13 Mn    0.00000   -0.01687   -0.04253
 14 Mn   -0.00000    0.05973   -0.01756
 15 O    -0.04238   -0.01514    0.05926
 16 O     0.04238   -0.01514    0.05926
 17 O     0.00000   -0.02113    0.04390
 18 O    -0.00000    0.08044    0.07551
 19 Mn    0.00000   -0.05222    0.15239
 20 Mn    0.00000   -0.02028   -0.43968
 21 O    -0.12839    0.12932    0.05448
 22 O     0.12839    0.12932    0.05448
 23 O     0.00000   -0.05579   -0.08417
 24 O     0.00000   -0.01496    1.67836
 25 Mn   -0.00000    0.04643   -2.54156
 26 Mn    0.00000   -0.00118    2.77022
 27 O    -0.92030   -0.00082   -1.01966
 28 O     0.92030   -0.00082   -1.01966
 29 O    -0.00000    0.02278    0.44477
 30 O    -0.00000    0.04564   -0.69334
 31 Mn    0.00000   -0.00557    0.17315
 32 Mn    0.00000   -0.10486   -0.22433
 33 O     0.08469    0.03717   -0.09127
 34 O    -0.08469    0.03717   -0.09127
 35 O     0.00000   -0.23795    0.23850
 36 O     0.00000   -0.04878   -0.12197
 37 Mn   -0.00000    0.07563   -0.01684
 38 Mn    0.00000    0.00993    0.03607
 39 O     0.00271    0.01988   -0.04015
 40 O    -0.00271    0.01988   -0.04015
 41 O     0.00000   -0.04732    0.02641
 42 O     0.00000   -0.02345   -0.08050
 43 Mn    0.00000   -0.05973    0.00706
 44 Mn    0.00000   -0.05158    0.33372
 45 O    -0.01809   -0.14693    0.14910
 46 O     0.01809   -0.14693    0.14910
 47 O     0.00000   -0.06308    0.06373
 48 O    -0.00000    0.00726    1.64598
 49 Mn   -0.00000    0.00055   -2.42270
 50 Mn    0.00000   -0.00083    2.73135
 51 O    -0.91653    0.00219   -1.01515
 52 O     0.91653    0.00219   -1.01515
 53 O    -0.00000    0.00909    0.42511
 54 O     0.00000   -0.00558   -0.61196
 55 Mn    0.00000   -0.13786    0.18773
 56 Mn   -0.00000    0.05904    0.07159
 57 O     0.02248    0.04147    0.01355
 58 O    -0.02248    0.04147    0.01355
 59 O    -0.00000    0.03229    0.18726
 60 O    -0.00000    0.02641   -0.00628
 61 Mn    0.00000   -0.00766    0.01958
 62 Mn    0.00000   -0.13606   -0.02168
 63 O    -0.01145    0.00414   -0.07736
 64 O     0.01145    0.00414   -0.07736
 65 O     0.00000    0.00595    0.15185
 66 O     0.00000   -0.05838    0.03768
 67 Mn   -0.00000    0.14560    0.01081
 68 Mn    0.00000   -0.02598   -0.00994
 69 O    -0.01367    0.11078    0.04711
 70 O     0.01367    0.11078    0.04711
 71 O    -0.00000    0.04357   -0.02479
 72 N    -0.00000    0.04111    0.29340
 73 N     0.00000   -0.15993   -0.14775
 74 O    -0.00000    0.03272    0.01930

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.373776   24.070813    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.627227   25.140283    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.330097   22.741920    ( 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  16:09:08  -3.20   +inf  -572.600983    4      1      
iter:   2  16:12:00  -0.66  -1.98  -789.727289    3      1      
iter:   3  16:14:52  -1.91  -1.08  -619.856708    3      1      
iter:   4  16:17:44  -1.80  -1.42  -577.931498    3      1      
iter:   5  16:20:37  -1.94  -1.80  -571.602106    4      1      
iter:   6  16:23:29  -2.22  -2.20  -570.795929    3      1      
iter:   7  16:26:20  -2.11  -2.45  -573.171511    3      1      
iter:   8  16:29:12  -2.74  -1.95  -570.697173    3      1      
iter:   9  16:32:04  -3.14  -2.45  -570.501613    3      1      
iter:  10  16:34:55  -3.44  -2.73  -570.506229    3      1      
iter:  11  16:37:47  -3.68  -2.73  -570.482172    3      1      
iter:  12  16:40:39  -3.87  -2.92  -570.451290    3      1      
iter:  13  16:43:30  -4.12  -3.22  -570.442600    3      1      
iter:  14  16:46:22  -4.41  -3.37  -570.438870    2      1      
iter:  15  16:49:14  -4.69  -3.51  -570.450406    2      1      
iter:  16  16:52:06  -4.73  -3.20  -570.452601    3      1      
iter:  17  16:54:58  -4.75  -3.13  -570.439653    3      1      
iter:  18  16:57:51  -4.94  -3.52  -570.443422    3      1      
iter:  19  17:00:42  -5.18  -3.31  -570.441968    3      1      
iter:  20  17:03:34  -5.53  -3.40  -570.441494    2      1      
iter:  21  17:06:26  -5.45  -3.45  -570.439509    2      1      
iter:  22  17:09:17  -5.73  -3.50  -570.438405    3      1      
iter:  23  17:12:08  -5.89  -3.68  -570.440906    2      1      
iter:  24  17:15:00  -5.33  -3.42  -570.439103    2      1      
iter:  25  17:17:51  -5.43  -3.51  -570.441164    2      1      
iter:  26  17:20:43  -5.87  -3.42  -570.439001    2      1      
iter:  27  17:23:35  -5.64  -3.51  -570.442557    3      1      
iter:  28  17:26:27  -5.59  -3.35  -570.440657    3      1      
iter:  29  17:29:19  -5.19  -3.43  -570.439195    3      1      
iter:  30  17:32:11  -5.04  -3.45  -570.438824    3      1      
iter:  31  17:35:03  -5.41  -3.54  -570.437797    2      1      
iter:  32  17:37:55  -5.81  -3.57  -570.440381    2      1      
iter:  33  17:40:47  -6.08  -3.42  -570.438063    2      1      
iter:  34  17:43:38  -5.57  -3.62  -570.439447    3      1      
iter:  35  17:46:29  -5.03  -3.49  -570.439744    3      1      
iter:  36  17:49:20  -5.21  -3.33  -570.439295    2      1      
iter:  37  17:52:11  -5.78  -3.43  -570.438910    2      1      
iter:  38  17:55:03  -5.77  -3.51  -570.436383    2      1      
iter:  39  17:57:55  -5.95  -3.75  -570.437409    2      1      
iter:  40  18:00:46  -5.65  -3.62  -570.437419    3      1      
iter:  41  18:03:37  -5.43  -3.60  -570.436790    3      1      
iter:  42  18:06:29  -5.34  -3.56  -570.436860    2      1      
iter:  43  18:09:20  -5.56  -3.62  -570.438342    2      1      
iter:  44  18:12:11  -5.92  -3.51  -570.435905    2      1      
iter:  45  18:15:04  -6.11  -3.72  -570.436448    2      1      
iter:  46  18:17:55  -5.38  -3.76  -570.440787    3      1      
iter:  47  18:20:46  -5.46  -3.36  -570.437221    3      1      
iter:  48  18:23:37  -5.79  -3.57  -570.436281    2      1      
iter:  49  18:26:28  -5.18  -3.77  -570.442069    3      1      
iter:  50  18:29:19  -5.26  -3.20  -570.436200    3      1      
iter:  51  18:32:11  -5.85  -3.69  -570.436503    2      1      
iter:  52  18:35:02  -5.92  -3.73  -570.436738    2      1      
iter:  53  18:37:53  -5.96  -3.62  -570.435002    2      1      
iter:  54  18:40:44  -6.07  -3.99  -570.436124    2      1      
iter:  55  18:43:35  -5.74  -3.74  -570.434738    2      1      
iter:  56  18:46:24  -5.63  -3.71  -570.435907    3      1      
iter:  57  18:49:15  -5.93  -3.77  -570.435992    2      1      
iter:  58  18:52:05  -6.44  -3.74  -570.435358    2      1      
iter:  59  18:54:57  -6.24  -3.86  -570.434854    2      1      
iter:  60  18:57:48  -6.20  -3.87  -570.435043    2      1      
iter:  61  19:00:38  -6.10  -3.97  -570.435139    2      1      
iter:  62  19:03:28  -6.00  -3.85  -570.435438    2      1      
iter:  63  19:06:20  -6.12  -4.00  -570.434138    2      1      
iter:  64  19:09:13  -6.41  -4.00  -570.434511    2      1      
iter:  65  19:12:05  -6.46  -4.06  -570.435495    2      1      
iter:  66  19:14:56  -6.45  -3.80  -570.435277    2      1      
iter:  67  19:17:46  -6.78  -3.89  -570.434786    2      1      
iter:  68  19:20:36  -6.80  -4.14  -570.434984    2      1      
iter:  69  19:23:27  -7.05  -4.02  -570.434784    2      1      
iter:  70  19:26:17  -7.15  -4.00  -570.434918    2      1      
iter:  71  19:29:07  -5.64  -4.06  -570.439145    3      1      
iter:  72  19:31:58  -5.72  -3.25  -570.434364    3      1      
iter:  73  19:34:49  -6.21  -4.14  -570.434789    2      1      
iter:  74  19:37:41  -6.79  -4.07  -570.434548    2      1      
iter:  75  19:40:33  -7.12  -4.22  -570.434607    2      1      
iter:  76  19:43:23  -7.40  -4.26  -570.434603    2      1      

Converged after 76 iterations.

Dipole moment: (-45.165850, -29.104771, -0.074906) |e|*Ang

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

Kinetic:       +347.616326
Potential:     -474.928512
External:        +0.000000
XC:            -469.977593
Entropy (-ST):   -2.909353
Local:          +28.309852
--------------------------
Free energy:   -571.889279
Extrapolated:  -570.434603

Fermi level: -6.10825

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.14634    0.13202
  0   331     -6.10402    0.10876
  0   332     -6.09016    0.10109
  0   333     -6.06627    0.08813

  1   330     -6.18629    0.30478
  1   331     -6.15431    0.27251
  1   332     -6.13463    0.25136
  1   333     -6.10926    0.22334



Forces in eV/Ang:
  0 O    -0.00000    0.00420    1.73172
  1 Mn    0.00000   -0.05792   -2.41991
  2 Mn   -0.00000    0.00152    2.76823
  3 O    -0.92208   -0.00244   -1.01440
  4 O     0.92208   -0.00244   -1.01440
  5 O     0.00000   -0.02841    0.28952
  6 O     0.00000   -0.03743   -0.70053
  7 Mn   -0.00000    0.13616    0.13423
  8 Mn   -0.00000    0.09425   -0.53868
  9 O     0.04338   -0.07264   -0.04373
 10 O    -0.04338   -0.07264   -0.04373
 11 O    -0.00000    0.22397    0.26839
 12 O     0.00000   -0.04619    0.06712
 13 Mn    0.00000   -0.01642   -0.04314
 14 Mn   -0.00000    0.05953   -0.01792
 15 O    -0.04251   -0.01531    0.05900
 16 O     0.04251   -0.01531    0.05900
 17 O     0.00000   -0.02045    0.04437
 18 O    -0.00000    0.08097    0.07824
 19 Mn    0.00000   -0.05269    0.14210
 20 Mn    0.00000   -0.01915   -0.44211
 21 O    -0.12800    0.12861    0.04825
 22 O     0.12800    0.12861    0.04825
 23 O     0.00000   -0.05599   -0.09553
 24 O     0.00000   -0.01369    1.68325
 25 Mn   -0.00000    0.04637   -2.53890
 26 Mn    0.00000   -0.00004    2.77167
 27 O    -0.91976   -0.00090   -1.01805
 28 O     0.91976   -0.00090   -1.01805
 29 O    -0.00000    0.02376    0.44407
 30 O    -0.00000    0.04573   -0.69503
 31 Mn    0.00000   -0.00544    0.17284
 32 Mn    0.00000   -0.10412   -0.22474
 33 O     0.08404    0.03733   -0.09121
 34 O    -0.08404    0.03733   -0.09121
 35 O     0.00000   -0.23781    0.23937
 36 O     0.00000   -0.04822   -0.12086
 37 Mn   -0.00000    0.07576   -0.01679
 38 Mn    0.00000    0.01008    0.03595
 39 O     0.00243    0.02020   -0.04099
 40 O    -0.00243    0.02020   -0.04099
 41 O     0.00000   -0.04627    0.02684
 42 O     0.00000   -0.02334   -0.07797
 43 Mn    0.00000   -0.06006   -0.00108
 44 Mn    0.00000   -0.04986    0.34627
 45 O    -0.01740   -0.14362    0.14331
 46 O     0.01740   -0.14362    0.14331
 47 O     0.00000   -0.06178    0.05935
 48 O    -0.00000    0.00749    1.65048
 49 Mn   -0.00000    0.00189   -2.42227
 50 Mn    0.00000   -0.00074    2.73346
 51 O    -0.91593    0.00306   -1.01345
 52 O     0.91593    0.00306   -1.01345
 53 O    -0.00000    0.00920    0.42475
 54 O     0.00000   -0.00560   -0.61442
 55 Mn    0.00000   -0.13744    0.18780
 56 Mn   -0.00000    0.05864    0.07143
 57 O     0.02198    0.04170    0.01377
 58 O    -0.02198    0.04170    0.01377
 59 O    -0.00000    0.03205    0.18806
 60 O    -0.00000    0.02661   -0.00606
 61 Mn    0.00000   -0.00964    0.02018
 62 Mn    0.00000   -0.13634   -0.02254
 63 O    -0.01122    0.00398   -0.07805
 64 O     0.01122    0.00398   -0.07805
 65 O     0.00000    0.00387    0.15146
 66 O     0.00000   -0.05888    0.03930
 67 Mn   -0.00000    0.14760    0.00404
 68 Mn    0.00000   -0.02665   -0.01344
 69 O    -0.01303    0.10887    0.04402
 70 O     0.01303    0.10887    0.04402
 71 O    -0.00000    0.04185   -0.03988
 72 N     0.00000   -0.15961   -0.67141
 73 N    -0.00000    0.06163    0.75069
 74 O    -0.00000    0.03612   -0.00437

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.373463   24.068675    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.627560   25.143582    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.330349   22.741945    ( 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  19:49:51  -3.20   +inf  -572.581820    4      1      
iter:   2  19:52:45  -0.81  -2.00  -784.196879    4      1      
iter:   3  19:55:36  -1.91  -1.07  -616.680691    4      1      
iter:   4  19:58:30  -1.82  -1.44  -579.689651    3      1      
iter:   5  20:01:23  -1.95  -1.80  -572.375983    36     1      
iter:   6  20:04:13  -2.20  -2.05  -570.585556    3      1      
iter:   7  20:07:06  -2.13  -2.64  -572.208800    2      1      
iter:   8  20:09:55  -2.74  -2.04  -570.606489    3      1      
iter:   9  20:12:46  -3.09  -2.55  -570.478764    3      1      
iter:  10  20:15:38  -3.41  -2.81  -570.499762    3      1      
iter:  11  20:18:29  -3.56  -2.83  -570.465255    3      1      
iter:  12  20:21:21  -3.74  -3.08  -570.452790    3      1      
iter:  13  20:24:14  -4.04  -3.16  -570.447227    2      1      
iter:  14  20:27:05  -4.23  -3.26  -570.442705    2      1      
iter:  15  20:29:57  -4.53  -3.26  -570.476062    2      1      
iter:  16  20:32:49  -4.17  -2.93  -570.466350    2      1      
iter:  17  20:35:41  -4.44  -3.05  -570.442384    3      1      
iter:  18  20:38:32  -4.91  -3.51  -570.440318    2      1      
iter:  19  20:41:22  -5.11  -3.56  -570.440609    2      1      
iter:  20  20:44:14  -5.40  -3.60  -570.439996    2      1      
iter:  21  20:47:06  -4.93  -3.61  -570.448106    3      1      
iter:  22  20:49:57  -4.96  -3.11  -570.443327    2      1      
iter:  23  20:52:48  -5.09  -3.47  -570.438811    2      1      
iter:  24  20:55:41  -5.41  -3.62  -570.438876    3      1      
iter:  25  20:58:34  -5.49  -3.65  -570.438287    3      1      
iter:  26  21:01:26  -5.87  -3.73  -570.437922    2      1      
iter:  27  21:04:18  -5.91  -3.95  -570.437603    2      1      
iter:  28  21:07:08  -6.01  -3.80  -570.438883    2      1      
iter:  29  21:10:00  -6.10  -3.71  -570.437378    2      1      
iter:  30  21:12:53  -5.70  -3.84  -570.439754    3      1      
iter:  31  21:15:44  -5.60  -3.56  -570.438215    3      1      
iter:  32  21:18:36  -5.69  -3.84  -570.437295    2      1      
iter:  33  21:21:26  -5.91  -3.87  -570.437125    3      1      
iter:  34  21:24:18  -5.60  -3.90  -570.438902    3      1      
iter:  35  21:27:10  -5.77  -3.38  -570.437208    2      1      
iter:  36  21:30:02  -6.30  -4.06  -570.437070    2      1      
iter:  37  21:32:51  -6.52  -3.98  -570.436851    2      1      
iter:  38  21:35:43  -6.31  -4.17  -570.437327    2      1      
iter:  39  21:38:33  -6.50  -3.98  -570.436657    2      1      
iter:  40  21:41:25  -6.27  -4.09  -570.437629    2      1      
iter:  41  21:44:18  -6.02  -3.84  -570.436697    3      1      
iter:  42  21:47:10  -6.10  -3.84  -570.437133    1      1      
iter:  43  21:50:01  -6.27  -3.86  -570.436520    2      1      
iter:  44  21:52:54  -6.61  -4.23  -570.436347    2      1      
iter:  45  21:55:45  -7.01  -4.15  -570.436616    2      1      
iter:  46  21:58:36  -7.20  -4.34  -570.436299    2      1      
iter:  47  22:01:29  -6.68  -4.27  -570.437194    2      1      
iter:  48  22:04:20  -6.70  -3.90  -570.436478    2      1      
iter:  49  22:07:13  -6.77  -4.11  -570.436652    2      1      
iter:  50  22:10:05  -6.88  -4.23  -570.436685    2      1      
iter:  51  22:12:58  -7.25  -4.22  -570.436366    2      1      
iter:  52  22:15:50  -7.59  -4.40  -570.436569    2      1      

Converged after 52 iterations.

Dipole moment: (-45.165737, -29.117888, -0.057572) |e|*Ang

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

Kinetic:       +346.690340
Potential:     -474.187243
External:        +0.000000
XC:            -469.788408
Entropy (-ST):   -2.909465
Local:          +28.303474
--------------------------
Free energy:   -571.891302
Extrapolated:  -570.436569

Fermi level: -6.09215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13006    0.13192
  0   331     -6.08775    0.10867
  0   332     -6.07409    0.10111
  0   333     -6.04984    0.08795

  1   330     -6.17019    0.30479
  1   331     -6.13814    0.27245
  1   332     -6.11871    0.25157
  1   333     -6.09348    0.22370



Forces in eV/Ang:
  0 O    -0.00000    0.00481    1.72941
  1 Mn    0.00000   -0.05750   -2.42083
  2 Mn   -0.00000    0.00194    2.76586
  3 O    -0.92203   -0.00213   -1.01540
  4 O     0.92203   -0.00213   -1.01540
  5 O     0.00000   -0.02802    0.28844
  6 O     0.00000   -0.03745   -0.70091
  7 Mn   -0.00000    0.13626    0.13436
  8 Mn   -0.00000    0.09450   -0.53864
  9 O     0.04392   -0.07243   -0.04388
 10 O    -0.04392   -0.07243   -0.04388
 11 O    -0.00000    0.22404    0.26895
 12 O     0.00000   -0.04659    0.06785
 13 Mn    0.00000   -0.01590   -0.04300
 14 Mn   -0.00000    0.05999   -0.01671
 15 O    -0.04257   -0.01569    0.05974
 16 O     0.04257   -0.01569    0.05974
 17 O     0.00000   -0.02051    0.04400
 18 O    -0.00000    0.08091    0.07745
 19 Mn    0.00000   -0.05255    0.15404
 20 Mn    0.00000   -0.02076   -0.43845
 21 O    -0.12930    0.12961    0.05752
 22 O     0.12930    0.12961    0.05752
 23 O     0.00000   -0.05586   -0.07499
 24 O     0.00000   -0.01421    1.68104
 25 Mn   -0.00000    0.04644   -2.54120
 26 Mn    0.00000   -0.00039    2.76937
 27 O    -0.91969   -0.00083   -1.01912
 28 O     0.91969   -0.00083   -1.01912
 29 O    -0.00000    0.02342    0.44296
 30 O    -0.00000    0.04582   -0.69546
 31 Mn    0.00000   -0.00541    0.17284
 32 Mn    0.00000   -0.10434   -0.22467
 33 O     0.08461    0.03728   -0.09152
 34 O    -0.08461    0.03728   -0.09152
 35 O     0.00000   -0.23778    0.24003
 36 O     0.00000   -0.04767   -0.11987
 37 Mn   -0.00000    0.07584   -0.01680
 38 Mn    0.00000    0.00919    0.03713
 39 O     0.00211    0.02013   -0.04034
 40 O    -0.00211    0.02013   -0.04034
 41 O     0.00000   -0.04597    0.02620
 42 O     0.00000   -0.02317   -0.07857
 43 Mn    0.00000   -0.05994    0.00800
 44 Mn    0.00000   -0.05028    0.35055
 45 O    -0.01831   -0.14735    0.15097
 46 O     0.01831   -0.14735    0.15097
 47 O     0.00000   -0.06315    0.07004
 48 O    -0.00000    0.00734    1.64872
 49 Mn   -0.00000    0.00146   -2.42321
 50 Mn    0.00000   -0.00078    2.73070
 51 O    -0.91591    0.00270   -1.01445
 52 O     0.91591    0.00270   -1.01445
 53 O    -0.00000    0.00915    0.42363
 54 O     0.00000   -0.00558   -0.61454
 55 Mn    0.00000   -0.13759    0.18788
 56 Mn   -0.00000    0.05875    0.07138
 57 O     0.02251    0.04155    0.01345
 58 O    -0.02251    0.04155    0.01345
 59 O    -0.00000    0.03208    0.18858
 60 O    -0.00000    0.02669   -0.00542
 61 Mn    0.00000   -0.01064    0.02040
 62 Mn    0.00000   -0.13598   -0.02177
 63 O    -0.01122    0.00434   -0.07751
 64 O     0.01122    0.00434   -0.07751
 65 O     0.00000    0.00374    0.15236
 66 O     0.00000   -0.05846    0.03856
 67 Mn   -0.00000    0.14665    0.01131
 68 Mn    0.00000   -0.02601   -0.00958
 69 O    -0.01309    0.11143    0.04684
 70 O     0.01309    0.11143    0.04684
 71 O    -0.00000    0.04459   -0.02405
 72 N     0.00000   -0.00977    0.05081
 73 N     0.00000   -0.10573    0.07783
 74 O    -0.00000    0.02455    0.01558

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.374113   24.070719    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.626492   25.144806    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.330807   22.742229    ( 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  22:40:42  -3.41   +inf  -571.930495    3      1      
iter:   2  22:43:35  -1.19  -2.09  -721.850038    31     1      
iter:   3  22:46:26  -2.01  -1.14  -597.184054    3      1      
iter:   4  22:49:18  -1.95  -1.58  -573.872568    4      1      
iter:   5  22:52:08  -2.25  -1.99  -571.633208    4      1      
iter:   6  22:55:01  -2.47  -2.15  -570.504954    3      1      
iter:   7  22:57:52  -2.44  -2.83  -571.258687    3      1      
iter:   8  23:00:45  -3.03  -2.21  -570.528302    3      1      
iter:   9  23:03:36  -3.33  -2.68  -570.473037    2      1      
iter:  10  23:06:29  -3.66  -2.85  -570.464384    3      1      
iter:  11  23:09:20  -3.81  -3.01  -570.484295    3      1      
iter:  12  23:12:13  -4.04  -2.90  -570.441627    3      1      
iter:  13  23:15:05  -4.39  -3.53  -570.439420    2      1      
iter:  14  23:17:56  -4.56  -3.75  -570.438551    2      1      
iter:  15  23:20:47  -4.86  -3.85  -570.442187    2      1      
iter:  16  23:23:39  -4.80  -3.45  -570.444386    3      1      
iter:  17  23:26:30  -4.96  -3.34  -570.438176    3      1      
iter:  18  23:29:22  -5.31  -3.71  -570.439330    2      1      
iter:  19  23:32:13  -5.50  -3.79  -570.439804    2      1      
iter:  20  23:35:04  -5.81  -3.63  -570.439142    2      1      
iter:  21  23:37:55  -5.81  -3.72  -570.437984    2      1      
iter:  22  23:40:48  -6.06  -3.93  -570.438588    2      1      
iter:  23  23:43:40  -6.02  -3.89  -570.437862    2      1      
iter:  24  23:46:31  -5.93  -3.93  -570.438889    2      1      
iter:  25  23:49:21  -5.63  -3.68  -570.438102    2      1      
iter:  26  23:52:15  -5.79  -3.68  -570.437695    2      1      
iter:  27  23:55:05  -6.01  -3.96  -570.439445    2      1      
iter:  28  23:57:55  -6.46  -3.64  -570.438136    2      1      
iter:  29  00:00:47  -6.28  -3.83  -570.438102    2      1      
iter:  30  00:03:38  -5.97  -3.81  -570.437599    2      1      
iter:  31  00:06:30  -5.95  -3.99  -570.437948    2      1      
iter:  32  00:09:20  -6.09  -3.86  -570.438247    2      1      
iter:  33  00:12:11  -5.89  -3.77  -570.436656    2      1      
iter:  34  00:15:02  -6.08  -3.79  -570.437510    2      1      
iter:  35  00:17:53  -6.30  -4.10  -570.438280    2      1      
iter:  36  00:20:43  -6.54  -3.78  -570.437597    2      1      
iter:  37  00:23:35  -6.66  -3.94  -570.437559    2      1      
iter:  38  00:26:27  -6.42  -3.99  -570.437139    2      1      
iter:  39  00:29:18  -6.21  -4.09  -570.437214    2      1      
iter:  40  00:32:09  -6.59  -3.90  -570.437605    2      1      
iter:  41  00:35:00  -6.33  -3.93  -570.437156    2      1      
iter:  42  00:37:52  -6.39  -3.94  -570.437193    2      1      
iter:  43  00:40:43  -6.75  -4.09  -570.437262    2      1      
iter:  44  00:43:33  -6.40  -4.05  -570.436954    2      1      
iter:  45  00:46:22  -6.60  -4.06  -570.437296    2      1      
iter:  46  00:49:14  -7.32  -4.07  -570.437130    2      1      
iter:  47  00:52:05  -6.66  -4.17  -570.437019    2      1      
iter:  48  00:54:57  -6.50  -4.03  -570.437216    2      1      
iter:  49  00:57:48  -6.69  -4.14  -570.437285    2      1      
iter:  50  01:00:38  -6.61  -4.05  -570.437097    2      1      
iter:  51  01:03:29  -6.17  -4.07  -570.436649    2      1      
iter:  52  01:06:20  -6.25  -3.71  -570.437069    2      1      
iter:  53  01:09:11  -6.79  -4.13  -570.437171    2      1      
iter:  54  01:12:02  -6.64  -4.07  -570.437147    2      1      
iter:  55  01:14:52  -6.71  -4.19  -570.436830    2      1      
iter:  56  01:17:43  -7.02  -4.22  -570.437063    2      1      
iter:  57  01:20:35  -6.38  -4.13  -570.436406    2      1      
iter:  58  01:23:27  -6.45  -3.91  -570.437015    2      1      
iter:  59  01:26:16  -7.01  -4.17  -570.436839    2      1      
iter:  60  01:29:07  -6.90  -4.31  -570.436819    2      1      
iter:  61  01:31:59  -7.14  -4.27  -570.436858    2      1      
iter:  62  01:34:50  -6.70  -4.32  -570.436715    2      1      
iter:  63  01:37:40  -6.70  -4.21  -570.436413    2      1      
iter:  64  01:40:31  -6.55  -4.31  -570.436410    2      1      
iter:  65  01:43:21  -6.73  -3.92  -570.436763    2      1      
iter:  66  01:46:14  -6.99  -4.38  -570.436811    2      1      
iter:  67  01:49:05  -7.81  -4.28  -570.436715    2      1      

Converged after 67 iterations.

Dipole moment: (-45.165676, -29.110278, -0.068499) |e|*Ang

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

Kinetic:       +346.839559
Potential:     -474.302020
External:        +0.000000
XC:            -469.826652
Entropy (-ST):   -2.909582
Local:          +28.307190
--------------------------
Free energy:   -571.891506
Extrapolated:  -570.436715

Fermi level: -6.10219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.14020    0.13198
  0   331     -6.09783    0.10869
  0   332     -6.08413    0.10111
  0   333     -6.06001    0.08802

  1   330     -6.18021    0.30477
  1   331     -6.14823    0.27250
  1   332     -6.12869    0.25150
  1   333     -6.10340    0.22357



Forces in eV/Ang:
  0 O    -0.00000    0.00451    1.73120
  1 Mn    0.00000   -0.05765   -2.41888
  2 Mn   -0.00000    0.00177    2.76743
  3 O    -0.92218   -0.00231   -1.01451
  4 O     0.92218   -0.00231   -1.01451
  5 O     0.00000   -0.02836    0.28975
  6 O     0.00000   -0.03752   -0.70021
  7 Mn   -0.00000    0.13608    0.13439
  8 Mn   -0.00000    0.09418   -0.53857
  9 O     0.04382   -0.07269   -0.04355
 10 O    -0.04382   -0.07269   -0.04355
 11 O    -0.00000    0.22380    0.26869
 12 O     0.00000   -0.04649    0.06764
 13 Mn    0.00000   -0.01603   -0.04283
 14 Mn   -0.00000    0.05957   -0.01686
 15 O    -0.04251   -0.01581    0.05934
 16 O     0.04251   -0.01581    0.05934
 17 O     0.00000   -0.02075    0.04431
 18 O    -0.00000    0.08023    0.07707
 19 Mn    0.00000   -0.05249    0.14818
 20 Mn    0.00000   -0.01954   -0.44084
 21 O    -0.12739    0.12885    0.05117
 22 O     0.12739    0.12885    0.05117
 23 O     0.00000   -0.05626   -0.08884
 24 O     0.00000   -0.01404    1.68279
 25 Mn   -0.00000    0.04641   -2.53856
 26 Mn    0.00000   -0.00023    2.77092
 27 O    -0.91979   -0.00088   -1.01818
 28 O     0.91979   -0.00088   -1.01818
 29 O    -0.00000    0.02368    0.44440
 30 O    -0.00000    0.04585   -0.69473
 31 Mn    0.00000   -0.00542    0.17302
 32 Mn    0.00000   -0.10401   -0.22454
 33 O     0.08451    0.03731   -0.09115
 34 O    -0.08451    0.03731   -0.09115
 35 O     0.00000   -0.23763    0.23963
 36 O     0.00000   -0.04783   -0.12052
 37 Mn   -0.00000    0.07572   -0.01648
 38 Mn    0.00000    0.00981    0.03690
 39 O     0.00238    0.02011   -0.04046
 40 O    -0.00238    0.02011   -0.04046
 41 O     0.00000   -0.04627    0.02680
 42 O     0.00000   -0.02304   -0.07914
 43 Mn    0.00000   -0.05957    0.00377
 44 Mn    0.00000   -0.04799    0.36030
 45 O    -0.01810   -0.14469    0.14707
 46 O     0.01810   -0.14469    0.14707
 47 O     0.00000   -0.06210    0.06175
 48 O    -0.00000    0.00742    1.65033
 49 Mn   -0.00000    0.00158   -2.42118
 50 Mn    0.00000   -0.00079    2.73243
 51 O    -0.91602    0.00291   -1.01354
 52 O     0.91602    0.00291   -1.01354
 53 O    -0.00000    0.00914    0.42508
 54 O     0.00000   -0.00558   -0.61401
 55 Mn    0.00000   -0.13738    0.18800
 56 Mn   -0.00000    0.05870    0.07140
 57 O     0.02241    0.04178    0.01382
 58 O    -0.02241    0.04178    0.01382
 59 O    -0.00000    0.03212    0.18840
 60 O    -0.00000    0.02657   -0.00574
 61 Mn    0.00000   -0.00993    0.02057
 62 Mn    0.00000   -0.13584   -0.02173
 63 O    -0.01128    0.00447   -0.07757
 64 O     0.01128    0.00447   -0.07757
 65 O     0.00000    0.00441    0.15206
 66 O     0.00000   -0.05850    0.03822
 67 Mn   -0.00000    0.14642    0.00841
 68 Mn    0.00000   -0.02712   -0.01192
 69 O    -0.01248    0.11019    0.04431
 70 O     0.01248    0.11019    0.04431
 71 O    -0.00000    0.04293   -0.03276
 72 N     0.00000   -0.02736   -0.10039
 73 N     0.00000   -0.06483    0.19419
 74 O    -0.00000    0.02811   -0.00924

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.374532   24.071222    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.625865   25.147206    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.331276   22.742336    ( 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  01:55:23  -3.46   +inf  -571.823188    3      1      
iter:   2  01:58:16  -1.18  -2.09  -721.050536    32     1      
iter:   3  02:01:07  -2.05  -1.14  -598.703111    3      1      
iter:   4  02:03:59  -1.99  -1.53  -574.593043    3      1      
iter:   5  02:06:50  -2.24  -1.94  -571.540296    4      1      
iter:   6  02:09:42  -2.50  -2.17  -570.497891    3      1      
iter:   7  02:12:33  -2.49  -2.84  -571.136274    3      1      
iter:   8  02:15:25  -3.11  -2.24  -570.500157    3      1      
iter:   9  02:18:17  -3.43  -2.76  -570.466268    3      1      
iter:  10  02:21:09  -3.74  -2.89  -570.480877    3      1      
iter:  11  02:24:01  -3.79  -2.88  -570.476935    3      1      
iter:  12  02:26:52  -4.04  -2.96  -570.441146    3      1      
iter:  13  02:29:44  -4.43  -3.48  -570.440379    2      1      
iter:  14  02:32:35  -4.63  -3.58  -570.438494    2      1      
iter:  15  02:35:27  -4.92  -3.75  -570.452800    2      1      
iter:  16  02:38:19  -4.66  -3.16  -570.444652    3      1      
iter:  17  02:41:10  -5.03  -3.35  -570.438781    3      1      
iter:  18  02:44:01  -5.27  -3.79  -570.439680    2      1      
iter:  19  02:46:53  -5.50  -3.77  -570.439185    2      1      
iter:  20  02:49:44  -5.83  -3.71  -570.438639    2      1      
iter:  21  02:52:36  -5.39  -3.86  -570.439876    2      1      
iter:  22  02:55:27  -5.49  -3.37  -570.438587    2      1      
iter:  23  02:58:18  -5.83  -3.92  -570.439316    2      1      
iter:  24  03:01:10  -6.21  -3.67  -570.438112    2      1      
iter:  25  03:04:02  -6.36  -3.97  -570.438097    2      1      
iter:  26  03:06:52  -6.67  -4.09  -570.438043    2      1      
iter:  27  03:09:44  -6.31  -4.04  -570.437748    2      1      
iter:  28  03:12:36  -6.06  -4.08  -570.436935    2      1      
iter:  29  03:15:27  -6.04  -4.00  -570.437850    3      1      
iter:  30  03:18:19  -6.15  -3.83  -570.438316    2      1      
iter:  31  03:21:10  -6.31  -3.87  -570.437359    2      1      
iter:  32  03:24:01  -6.30  -4.15  -570.437380    2      1      
iter:  33  03:26:53  -6.50  -4.19  -570.437537    2      1      
iter:  34  03:29:45  -6.70  -4.03  -570.437202    2      1      
iter:  35  03:32:36  -6.61  -4.26  -570.437423    2      1      
iter:  36  03:35:28  -6.32  -4.03  -570.436803    2      1      
iter:  37  03:38:19  -6.52  -3.82  -570.437149    2      1      
iter:  38  03:41:10  -6.93  -4.40  -570.437084    2      1      
iter:  39  03:44:01  -7.39  -4.36  -570.436999    2      1      
iter:  40  03:46:52  -7.78  -4.48  -570.436994    2      1      

Converged after 40 iterations.

Dipole moment: (-45.165829, -29.114523, -0.062890) |e|*Ang

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

Kinetic:       +346.671186
Potential:     -474.180803
External:        +0.000000
XC:            -469.777620
Entropy (-ST):   -2.909600
Local:          +28.305042
--------------------------
Free energy:   -571.891794
Extrapolated:  -570.436994

Fermi level: -6.09678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13472    0.13194
  0   331     -6.09226    0.10860
  0   332     -6.07879    0.10114
  0   333     -6.05438    0.08791

  1   330     -6.17488    0.30484
  1   331     -6.14277    0.27244
  1   332     -6.12343    0.25166
  1   333     -6.09814    0.22373



Forces in eV/Ang:
  0 O    -0.00000    0.00492    1.73055
  1 Mn    0.00000   -0.05743   -2.41700
  2 Mn   -0.00000    0.00195    2.76619
  3 O    -0.92286   -0.00205   -1.01507
  4 O     0.92286   -0.00205   -1.01507
  5 O     0.00000   -0.02829    0.28979
  6 O     0.00000   -0.03746   -0.70011
  7 Mn   -0.00000    0.13580    0.13468
  8 Mn   -0.00000    0.09392   -0.53838
  9 O     0.04410   -0.07282   -0.04323
 10 O    -0.04410   -0.07282   -0.04323
 11 O    -0.00000    0.22366    0.26916
 12 O     0.00000   -0.04720    0.06873
 13 Mn    0.00000   -0.01496   -0.04340
 14 Mn   -0.00000    0.05931   -0.01637
 15 O    -0.04253   -0.01650    0.05992
 16 O     0.04253   -0.01650    0.05992
 17 O     0.00000   -0.02105    0.04484
 18 O    -0.00000    0.08043    0.07743
 19 Mn    0.00000   -0.05259    0.15135
 20 Mn    0.00000   -0.02064   -0.44073
 21 O    -0.12859    0.12878    0.05576
 22 O     0.12859    0.12878    0.05576
 23 O     0.00000   -0.05620   -0.08108
 24 O     0.00000   -0.01445    1.68233
 25 Mn   -0.00000    0.04643   -2.53738
 26 Mn    0.00000   -0.00040    2.76972
 27 O    -0.92045   -0.00086   -1.01881
 28 O     0.92045   -0.00086   -1.01881
 29 O    -0.00000    0.02361    0.44440
 30 O    -0.00000    0.04582   -0.69456
 31 Mn    0.00000   -0.00532    0.17309
 32 Mn    0.00000   -0.10351   -0.22446
 33 O     0.08470    0.03739   -0.09104
 34 O    -0.08470    0.03739   -0.09104
 35 O     0.00000   -0.23742    0.24028
 36 O     0.00000   -0.04698   -0.11916
 37 Mn   -0.00000    0.07596   -0.01631
 38 Mn    0.00000    0.00955    0.03739
 39 O     0.00192    0.02006   -0.04043
 40 O    -0.00192    0.02006   -0.04043
 41 O     0.00000   -0.04502    0.02658
 42 O     0.00000   -0.02285   -0.07855
 43 Mn    0.00000   -0.06016    0.00555
 44 Mn    0.00000   -0.04673    0.36817
 45 O    -0.01845   -0.14565    0.14991
 46 O     0.01845   -0.14565    0.14991
 47 O     0.00000   -0.06212    0.06771
 48 O    -0.00000    0.00742    1.65010
 49 Mn   -0.00000    0.00134   -2.41916
 50 Mn    0.00000   -0.00080    2.73101
 51 O    -0.91670    0.00263   -1.01411
 52 O     0.91670    0.00263   -1.01411
 53 O    -0.00000    0.00916    0.42529
 54 O     0.00000   -0.00561   -0.61366
 55 Mn    0.00000   -0.13722    0.18832
 56 Mn   -0.00000    0.05837    0.07177
 57 O     0.02266    0.04181    0.01405
 58 O    -0.02266    0.04181    0.01405
 59 O    -0.00000    0.03207    0.18883
 60 O    -0.00000    0.02695   -0.00467
 61 Mn    0.00000   -0.01244    0.02109
 62 Mn    0.00000   -0.13507   -0.02139
 63 O    -0.01109    0.00510   -0.07743
 64 O     0.01109    0.00510   -0.07743
 65 O     0.00000    0.00373    0.15353
 66 O     0.00000   -0.05838    0.03878
 67 Mn   -0.00000    0.14727    0.01051
 68 Mn    0.00000   -0.02655   -0.01198
 69 O    -0.01233    0.11146    0.04529
 70 O     0.01233    0.11146    0.04529
 71 O    -0.00000    0.04350   -0.02988
 72 N    -0.00000    0.01787    0.08787
 73 N     0.00000   -0.10022   -0.00331
 74 O    -0.00000    0.02412   -0.00843

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.375877   24.073506    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.624438   25.150256    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.332210   22.742311    ( 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  -3.74   +inf  -570.908042    3      1      
iter:   2  04:11:34  -1.73  -2.34  -632.259919    37     1      
iter:   3  04:14:27  -2.23  -1.36  -575.254373    3      1      
iter:   4  04:17:20  -2.56  -1.90  -570.992487    4      1      
iter:   5  04:20:11  -2.83  -2.31  -570.444671    3      1      
iter:   6  04:23:04  -3.16  -3.30  -570.447164    3      1      
iter:   7  04:25:56  -3.59  -3.13  -570.441240    3      1      
iter:   8  04:28:49  -3.85  -3.35  -570.438571    3      1      
iter:   9  04:31:40  -4.14  -3.48  -570.439000    2      1      
iter:  10  04:34:33  -4.33  -3.73  -570.451749    3      1      
iter:  11  04:37:25  -4.50  -3.15  -570.438024    3      1      
iter:  12  04:40:17  -4.79  -3.90  -570.438050    2      1      
iter:  13  04:43:08  -5.07  -3.92  -570.438909    2      1      
iter:  14  04:46:00  -5.27  -3.77  -570.438011    2      1      
iter:  15  04:48:53  -5.28  -4.13  -570.437001    2      1      
iter:  16  04:51:46  -5.59  -3.90  -570.437812    2      1      
iter:  17  04:54:39  -5.71  -4.10  -570.438463    2      1      
iter:  18  04:57:31  -6.04  -3.83  -570.437942    2      1      
iter:  19  05:00:23  -5.84  -4.02  -570.437628    2      1      
iter:  20  05:03:14  -6.13  -3.79  -570.437557    2      1      
iter:  21  05:06:06  -6.38  -4.32  -570.437492    2      1      
iter:  22  05:08:58  -6.70  -4.34  -570.437519    2      1      
iter:  23  05:11:50  -6.81  -4.30  -570.437329    2      1      
iter:  24  05:14:43  -6.79  -4.29  -570.437444    2      1      
iter:  25  05:17:37  -6.75  -4.41  -570.437603    2      1      
iter:  26  05:20:27  -6.71  -4.20  -570.437192    2      1      
iter:  27  05:23:19  -6.86  -4.20  -570.437259    2      1      
iter:  28  05:26:11  -7.14  -4.49  -570.437264    2      1      
iter:  29  05:29:02  -7.18  -4.49  -570.437344    2      1      
iter:  30  05:31:55  -7.44  -4.42  -570.437239    2      1      

Converged after 30 iterations.

Dipole moment: (-45.165767, -29.111700, -0.066665) |e|*Ang

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

Kinetic:       +346.573576
Potential:     -474.094133
External:        +0.000000
XC:            -469.768940
Entropy (-ST):   -2.909740
Local:          +28.307128
--------------------------
Free energy:   -571.892109
Extrapolated:  -570.437239

Fermi level: -6.10015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13805    0.13192
  0   331     -6.09549    0.10852
  0   332     -6.08214    0.10113
  0   333     -6.05763    0.08784

  1   330     -6.17828    0.30488
  1   331     -6.14611    0.27241
  1   332     -6.12694    0.25182
  1   333     -6.10169    0.22393



Forces in eV/Ang:
  0 O    -0.00000    0.00521    1.72822
  1 Mn    0.00000   -0.05709   -2.41651
  2 Mn   -0.00000    0.00255    2.76728
  3 O    -0.92365   -0.00184   -1.01435
  4 O     0.92365   -0.00184   -1.01435
  5 O     0.00000   -0.02794    0.29000
  6 O     0.00000   -0.03731   -0.69896
  7 Mn   -0.00000    0.13640    0.13518
  8 Mn   -0.00000    0.09438   -0.53828
  9 O     0.04448   -0.07232   -0.04279
 10 O    -0.04448   -0.07232   -0.04279
 11 O    -0.00000    0.22368    0.26952
 12 O     0.00000   -0.04648    0.06971
 13 Mn    0.00000   -0.01407   -0.04309
 14 Mn   -0.00000    0.06002   -0.01510
 15 O    -0.04218   -0.01612    0.06019
 16 O     0.04218   -0.01612    0.06019
 17 O     0.00000   -0.02160    0.04548
 18 O    -0.00000    0.08030    0.07568
 19 Mn    0.00000   -0.05218    0.15362
 20 Mn    0.00000   -0.02084   -0.44340
 21 O    -0.12779    0.12892    0.05557
 22 O     0.12779    0.12892    0.05557
 23 O     0.00000   -0.05600   -0.08361
 24 O     0.00000   -0.01453    1.67970
 25 Mn   -0.00000    0.04661   -2.53753
 26 Mn    0.00000   -0.00084    2.77086
 27 O    -0.92122   -0.00072   -1.01796
 28 O     0.92122   -0.00072   -1.01796
 29 O    -0.00000    0.02330    0.44458
 30 O    -0.00000    0.04560   -0.69368
 31 Mn    0.00000   -0.00542    0.17382
 32 Mn    0.00000   -0.10424   -0.22408
 33 O     0.08519    0.03721   -0.09046
 34 O    -0.08519    0.03721   -0.09046
 35 O     0.00000   -0.23766    0.24034
 36 O     0.00000   -0.04768   -0.11915
 37 Mn   -0.00000    0.07643   -0.01505
 38 Mn    0.00000    0.00863    0.03846
 39 O     0.00206    0.01979   -0.03977
 40 O    -0.00206    0.01979   -0.03977
 41 O     0.00000   -0.04534    0.02753
 42 O     0.00000   -0.02342   -0.08042
 43 Mn    0.00000   -0.06037    0.00762
 44 Mn    0.00000   -0.04474    0.36919
 45 O    -0.01862   -0.14543    0.14976
 46 O     0.01862   -0.14543    0.14976
 47 O     0.00000   -0.06239    0.06570
 48 O    -0.00000    0.00718    1.64744
 49 Mn   -0.00000    0.00084   -2.41914
 50 Mn    0.00000   -0.00096    2.73191
 51 O    -0.91748    0.00228   -1.01339
 52 O     0.91748    0.00228   -1.01339
 53 O    -0.00000    0.00911    0.42514
 54 O     0.00000   -0.00557   -0.61255
 55 Mn    0.00000   -0.13771    0.18878
 56 Mn   -0.00000    0.05873    0.07171
 57 O     0.02307    0.04151    0.01451
 58 O    -0.02307    0.04151    0.01451
 59 O    -0.00000    0.03226    0.18899
 60 O    -0.00000    0.02722   -0.00369
 61 Mn    0.00000   -0.01376    0.02139
 62 Mn    0.00000   -0.13448   -0.02071
 63 O    -0.01098    0.00503   -0.07654
 64 O     0.01098    0.00503   -0.07654
 65 O     0.00000    0.00517    0.15309
 66 O     0.00000   -0.05799    0.03765
 67 Mn   -0.00000    0.14650    0.01191
 68 Mn    0.00000   -0.02676   -0.01373
 69 O    -0.01160    0.11127    0.04312
 70 O     0.01160    0.11127    0.04312
 71 O    -0.00000    0.04351   -0.02947
 72 N    -0.00000    0.02774    0.07680
 73 N     0.00000   -0.09995   -0.07397
 74 O    -0.00000    0.02614   -0.01501

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.377697   24.075916    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.622995   25.153375    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.333354   22.742138    ( 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  -3.95   +inf  -570.502520    3      1      
iter:   2  06:49:54  -2.78  -2.81  -576.305041    3      1      
iter:   3  06:52:46  -2.95  -1.85  -570.863460    3      1      
iter:   4  06:55:38  -3.35  -2.37  -570.461403    3      1      
iter:   5  06:58:31  -4.00  -3.08  -570.445737    3      1      
iter:   6  07:01:23  -4.31  -3.29  -570.437166    3      1      
iter:   7  07:04:14  -4.59  -4.03  -570.438590    2      1      
iter:   8  07:07:08  -4.98  -3.80  -570.437745    2      1      
iter:   9  07:10:00  -5.15  -4.15  -570.437779    2      1      
iter:  10  07:12:52  -5.38  -4.19  -570.437334    2      1      
iter:  11  07:15:44  -5.43  -4.24  -570.437532    2      1      
iter:  12  07:18:37  -5.89  -4.08  -570.437863    2      1      
iter:  13  07:21:29  -5.86  -4.18  -570.437282    2      1      
iter:  14  07:24:20  -5.98  -4.09  -570.437503    2      1      
iter:  15  07:27:13  -6.27  -4.13  -570.437414    2      1      
iter:  16  07:30:06  -6.45  -4.47  -570.437800    2      1      
iter:  17  07:32:58  -6.43  -4.21  -570.437481    2      1      
iter:  18  07:35:50  -6.71  -4.52  -570.437356    2      1      
iter:  19  07:38:42  -6.82  -4.43  -570.437435    2      1      
iter:  20  07:41:33  -6.84  -4.50  -570.437433    2      1      
iter:  21  07:44:25  -7.07  -4.57  -570.437478    2      1      
iter:  22  07:47:17  -7.10  -4.52  -570.437141    2      1      
iter:  23  07:50:08  -7.19  -4.49  -570.437450    2      1      
iter:  24  07:53:00  -7.40  -4.50  -570.437445    2      1      
iter:  25  07:55:50  -7.53  -4.51  -570.437340    2      1      

Converged after 25 iterations.

Dipole moment: (-45.165535, -29.110867, -0.067593) |e|*Ang

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

Kinetic:       +346.427691
Potential:     -473.959364
External:        +0.000000
XC:            -469.758804
Entropy (-ST):   -2.909944
Local:          +28.308109
--------------------------
Free energy:   -571.892312
Extrapolated:  -570.437340

Fermi level: -6.10017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13803    0.13190
  0   331     -6.09545    0.10849
  0   332     -6.08197    0.10103
  0   333     -6.05760    0.08781

  1   330     -6.17815    0.30473
  1   331     -6.14603    0.27231
  1   332     -6.12683    0.25167
  1   333     -6.10198    0.22423



Forces in eV/Ang:
  0 O    -0.00000    0.00550    1.73076
  1 Mn    0.00000   -0.05649   -2.41417
  2 Mn   -0.00000    0.00298    2.76828
  3 O    -0.92195   -0.00172   -1.01355
  4 O     0.92195   -0.00172   -1.01355
  5 O     0.00000   -0.02754    0.29108
  6 O     0.00000   -0.03740   -0.69701
  7 Mn   -0.00000    0.13672    0.13452
  8 Mn   -0.00000    0.09516   -0.53726
  9 O     0.04387   -0.07237   -0.04291
 10 O    -0.04387   -0.07237   -0.04291
 11 O    -0.00000    0.22385    0.26857
 12 O     0.00000   -0.04540    0.06803
 13 Mn    0.00000   -0.01376   -0.04347
 14 Mn   -0.00000    0.05977   -0.01541
 15 O    -0.04178   -0.01615    0.05935
 16 O     0.04178   -0.01615    0.05935
 17 O     0.00000   -0.02143    0.04370
 18 O    -0.00000    0.08006    0.07488
 19 Mn    0.00000   -0.05167    0.15709
 20 Mn    0.00000   -0.02223   -0.44591
 21 O    -0.12731    0.12906    0.05559
 22 O     0.12731    0.12906    0.05559
 23 O     0.00000   -0.05648   -0.08517
 24 O     0.00000   -0.01501    1.68207
 25 Mn   -0.00000    0.04656   -2.53586
 26 Mn    0.00000   -0.00120    2.77187
 27 O    -0.91945   -0.00075   -1.01709
 28 O     0.91945   -0.00075   -1.01709
 29 O    -0.00000    0.02283    0.44586
 30 O    -0.00000    0.04562   -0.69170
 31 Mn    0.00000   -0.00530    0.17364
 32 Mn    0.00000   -0.10500   -0.22295
 33 O     0.08469    0.03734   -0.09041
 34 O    -0.08469    0.03734   -0.09041
 35 O     0.00000   -0.23772    0.23928
 36 O     0.00000   -0.04773   -0.12127
 37 Mn   -0.00000    0.07708   -0.01525
 38 Mn    0.00000    0.00899    0.03815
 39 O     0.00273    0.01990   -0.03989
 40 O    -0.00273    0.01990   -0.03989
 41 O     0.00000   -0.04532    0.02757
 42 O     0.00000   -0.02311   -0.08115
 43 Mn    0.00000   -0.06010    0.00961
 44 Mn    0.00000   -0.04228    0.36350
 45 O    -0.01988   -0.14608    0.15356
 46 O     0.01988   -0.14608    0.15356
 47 O     0.00000   -0.06233    0.06328
 48 O    -0.00000    0.00734    1.64990
 49 Mn    0.00000    0.00028   -2.41657
 50 Mn    0.00000   -0.00104    2.73305
 51 O    -0.91582    0.00216   -1.01258
 52 O     0.91582    0.00216   -1.01258
 53 O    -0.00000    0.00914    0.42630
 54 O     0.00000   -0.00558   -0.61043
 55 Mn    0.00000   -0.13812    0.18819
 56 Mn   -0.00000    0.05857    0.07269
 57 O     0.02249    0.04140    0.01450
 58 O    -0.02249    0.04140    0.01450
 59 O    -0.00000    0.03215    0.18785
 60 O    -0.00000    0.02624   -0.00477
 61 Mn    0.00000   -0.01520    0.02122
 62 Mn    0.00000   -0.13466   -0.02083
 63 O    -0.01091    0.00509   -0.07720
 64 O     0.01091    0.00509   -0.07720
 65 O     0.00000    0.00532    0.15140
 66 O     0.00000   -0.05824    0.03694
 67 Mn   -0.00000    0.14526    0.01490
 68 Mn    0.00000   -0.02659   -0.01372
 69 O    -0.01122    0.11269    0.04253
 70 O     0.01122    0.11269    0.04253
 71 O    -0.00000    0.04368   -0.02671
 72 N    -0.00000    0.02673    0.04242
 73 N     0.00000   -0.08792   -0.09311
 74 O    -0.00000    0.02346   -0.01388

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.379150   24.077198    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.622408   25.154508    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.334078   22.741917    ( 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  08:45:29  -4.12   +inf  -570.643127    3      1      
iter:   2  08:48:22  -2.08  -2.54  -593.591671    35     1      
iter:   3  08:51:14  -2.54  -1.56  -571.564532    3      1      
iter:   4  08:54:06  -2.90  -2.17  -570.686251    4      1      
iter:   5  08:56:58  -3.30  -2.47  -570.439239    3      1      
iter:   6  08:59:48  -3.73  -3.54  -570.438705    3      1      
iter:   7  09:02:39  -4.03  -3.83  -570.437868    2      1      
iter:   8  09:05:30  -4.29  -3.93  -570.438211    2      1      
iter:   9  09:08:22  -4.53  -3.80  -570.439893    3      1      
iter:  10  09:11:14  -4.57  -3.55  -570.443893    2      1      
iter:  11  09:14:05  -5.00  -3.37  -570.437788    2      1      
iter:  12  09:16:55  -5.25  -4.03  -570.437270    2      1      
iter:  13  09:19:48  -5.54  -3.88  -570.437500    2      1      
iter:  14  09:22:40  -5.73  -4.18  -570.437507    2      1      
iter:  15  09:25:31  -5.88  -4.28  -570.437448    2      1      
iter:  16  09:28:24  -6.14  -4.15  -570.437478    2      1      
iter:  17  09:31:16  -6.33  -4.42  -570.437525    2      1      
iter:  18  09:34:06  -6.41  -4.30  -570.437642    2      1      
iter:  19  09:36:59  -6.37  -4.37  -570.437662    2      1      
iter:  20  09:39:50  -6.67  -4.18  -570.437391    2      1      
iter:  21  09:42:42  -6.92  -4.41  -570.437608    2      1      
iter:  22  09:45:34  -7.19  -4.37  -570.437397    2      1      
iter:  23  09:48:26  -7.40  -4.52  -570.437472    2      1      

Converged after 23 iterations.

Dipole moment: (-45.165536, -29.108234, -0.070067) |e|*Ang

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

Kinetic:       +346.665109
Potential:     -474.164785
External:        +0.000000
XC:            -469.791470
Entropy (-ST):   -2.909822
Local:          +28.308585
--------------------------
Free energy:   -571.892383
Extrapolated:  -570.437472

Fermi level: -6.10290

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.14073    0.13188
  0   331     -6.09820    0.10850
  0   332     -6.08483    0.10110
  0   333     -6.06038    0.08784

  1   330     -6.18078    0.30464
  1   331     -6.14880    0.27235
  1   332     -6.12957    0.25169
  1   333     -6.10466    0.22418



Forces in eV/Ang:
  0 O    -0.00000    0.00392    1.73139
  1 Mn    0.00000   -0.05767   -2.41603
  2 Mn   -0.00000    0.00199    2.76630
  3 O    -0.92314   -0.00218   -1.01367
  4 O     0.92314   -0.00218   -1.01367
  5 O     0.00000   -0.02820    0.28879
  6 O     0.00000   -0.03749   -0.70117
  7 Mn   -0.00000    0.13681    0.13416
  8 Mn   -0.00000    0.09516   -0.53743
  9 O     0.04444   -0.07230   -0.04367
 10 O    -0.04444   -0.07230   -0.04367
 11 O    -0.00000    0.22387    0.26801
 12 O     0.00000   -0.04526    0.06907
 13 Mn    0.00000   -0.01396   -0.04290
 14 Mn   -0.00000    0.05928   -0.01575
 15 O    -0.04210   -0.01580    0.05946
 16 O     0.04210   -0.01580    0.05946
 17 O     0.00000   -0.02143    0.04434
 18 O    -0.00000    0.08018    0.07599
 19 Mn    0.00000   -0.05172    0.15671
 20 Mn    0.00000   -0.02285   -0.44475
 21 O    -0.12842    0.12912    0.05584
 22 O     0.12842    0.12912    0.05584
 23 O     0.00000   -0.05607   -0.08478
 24 O     0.00000   -0.01344    1.68288
 25 Mn   -0.00000    0.04642   -2.53511
 26 Mn    0.00000   -0.00047    2.76991
 27 O    -0.92074   -0.00088   -1.01728
 28 O     0.92074   -0.00088   -1.01728
 29 O    -0.00000    0.02347    0.44343
 30 O    -0.00000    0.04563   -0.69566
 31 Mn    0.00000   -0.00556    0.17329
 32 Mn    0.00000   -0.10516   -0.22315
 33 O     0.08514    0.03710   -0.09112
 34 O    -0.08514    0.03710   -0.09112
 35 O     0.00000   -0.23789    0.23868
 36 O     0.00000   -0.04796   -0.12006
 37 Mn   -0.00000    0.07619   -0.01574
 38 Mn    0.00000    0.00955    0.03762
 39 O     0.00168    0.01954   -0.03985
 40 O    -0.00168    0.01954   -0.03985
 41 O     0.00000   -0.04619    0.02768
 42 O     0.00000   -0.02350   -0.07955
 43 Mn    0.00000   -0.06044    0.00878
 44 Mn    0.00000   -0.04068    0.35581
 45 O    -0.02050   -0.14602    0.15424
 46 O     0.02050   -0.14602    0.15424
 47 O     0.00000   -0.06286    0.06401
 48 O    -0.00000    0.00732    1.65094
 49 Mn   -0.00000    0.00161   -2.41829
 50 Mn    0.00000   -0.00078    2.73091
 51 O    -0.91693    0.00276   -1.01271
 52 O     0.91693    0.00276   -1.01271
 53 O    -0.00000    0.00903    0.42345
 54 O     0.00000   -0.00550   -0.61553
 55 Mn    0.00000   -0.13791    0.18774
 56 Mn   -0.00000    0.05882    0.07269
 57 O     0.02304    0.04155    0.01359
 58 O    -0.02304    0.04155    0.01359
 59 O    -0.00000    0.03228    0.18735
 60 O    -0.00000    0.02600   -0.00474
 61 Mn    0.00000   -0.01330    0.02108
 62 Mn    0.00000   -0.13450   -0.02088
 63 O    -0.01115    0.00476   -0.07734
 64 O     0.01115    0.00476   -0.07734
 65 O     0.00000    0.00517    0.15194
 66 O     0.00000   -0.05786    0.03764
 67 Mn   -0.00000    0.14578    0.01355
 68 Mn    0.00000   -0.02639   -0.01300
 69 O    -0.01061    0.11331    0.04162
 70 O     0.01061    0.11331    0.04162
 71 O    -0.00000    0.04369   -0.02753
 72 N    -0.00000    0.01966   -0.02070
 73 N     0.00000   -0.05845   -0.01900
 74 O    -0.00000    0.01523   -0.00960

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.383569   24.081170    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.620699   25.157683    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.336015   22.741419    ( 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  -3.69   +inf  -570.466671    3      1      
iter:   2  11:24:31  -3.15  -2.98  -571.599625    4      1      
iter:   3  11:27:23  -3.36  -2.21  -570.842869    4      1      
iter:   4  11:30:15  -3.84  -2.37  -570.441865    3      1      
iter:   5  11:33:06  -4.40  -3.52  -570.438309    2      1      
iter:   6  11:35:58  -4.73  -3.71  -570.438406    2      1      
iter:   7  11:38:50  -5.01  -3.63  -570.437916    3      1      
iter:   8  11:41:42  -4.95  -3.98  -570.444899    3      1      
iter:   9  11:44:35  -5.19  -3.29  -570.438833    3      1      
iter:  10  11:47:26  -5.47  -3.74  -570.437303    2      1      
iter:  11  11:50:17  -5.73  -3.75  -570.437939    2      1      
iter:  12  11:53:08  -5.65  -4.04  -570.438560    2      1      
iter:  13  11:55:59  -5.66  -3.77  -570.437618    2      1      
iter:  14  11:58:50  -5.65  -3.96  -570.437770    2      1      
iter:  15  12:01:43  -5.95  -3.89  -570.437613    2      1      
iter:  16  12:04:34  -5.97  -3.94  -570.438544    2      1      
iter:  17  12:07:25  -6.28  -3.78  -570.437459    2      1      
iter:  18  12:10:17  -6.65  -4.17  -570.437215    2      1      
iter:  19  12:13:08  -6.62  -4.26  -570.437328    2      1      
iter:  20  12:16:00  -6.62  -4.17  -570.437584    2      1      
iter:  21  12:18:51  -6.08  -4.15  -570.437688    3      1      
iter:  22  12:21:43  -6.20  -3.84  -570.437063    3      1      
iter:  23  12:24:34  -6.51  -4.13  -570.437291    2      1      
iter:  24  12:27:26  -6.83  -4.37  -570.437521    2      1      
iter:  25  12:30:17  -7.39  -4.15  -570.437317    2      1      
iter:  26  12:33:08  -7.69  -4.54  -570.437233    2      1      

Converged after 26 iterations.

Dipole moment: (-45.165543, -29.102537, -0.074498) |e|*Ang

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

Kinetic:       +346.910331
Potential:     -474.345548
External:        +0.000000
XC:            -469.858483
Entropy (-ST):   -2.909793
Local:          +28.311364
--------------------------
Free energy:   -571.892129
Extrapolated:  -570.437233

Fermi level: -6.10742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.14560    0.13207
  0   331     -6.10306    0.10869
  0   332     -6.08942    0.10114
  0   333     -6.06521    0.08801

  1   330     -6.18548    0.30480
  1   331     -6.15340    0.27243
  1   332     -6.13395    0.25154
  1   333     -6.10887    0.22384



Forces in eV/Ang:
  0 O    -0.00000    0.00579    1.72976
  1 Mn    0.00000   -0.05683   -2.41679
  2 Mn   -0.00000    0.00270    2.76967
  3 O    -0.92256   -0.00183   -1.01386
  4 O     0.92256   -0.00183   -1.01386
  5 O     0.00000   -0.02742    0.28985
  6 O     0.00000   -0.03722   -0.69905
  7 Mn   -0.00000    0.13658    0.13456
  8 Mn   -0.00000    0.09481   -0.53768
  9 O     0.04468   -0.07242   -0.04305
 10 O    -0.04468   -0.07242   -0.04305
 11 O    -0.00000    0.22360    0.26917
 12 O     0.00000   -0.04540    0.06921
 13 Mn    0.00000   -0.01405   -0.04322
 14 Mn   -0.00000    0.05870   -0.01627
 15 O    -0.04222   -0.01689    0.05889
 16 O     0.04222   -0.01689    0.05889
 17 O     0.00000   -0.02147    0.04269
 18 O    -0.00000    0.07979    0.07537
 19 Mn    0.00000   -0.05170    0.14539
 20 Mn    0.00000   -0.01919   -0.44365
 21 O    -0.12656    0.12874    0.05060
 22 O     0.12656    0.12874    0.05060
 23 O     0.00000   -0.05573   -0.09116
 24 O     0.00000   -0.01501    1.68099
 25 Mn   -0.00000    0.04664   -2.53841
 26 Mn    0.00000   -0.00080    2.77334
 27 O    -0.92019   -0.00059   -1.01748
 28 O     0.92019   -0.00059   -1.01748
 29 O    -0.00000    0.02295    0.44439
 30 O    -0.00000    0.04547   -0.69395
 31 Mn    0.00000   -0.00543    0.17355
 32 Mn    0.00000   -0.10479   -0.22353
 33 O     0.08542    0.03728   -0.09054
 34 O    -0.08542    0.03728   -0.09054
 35 O     0.00000   -0.23744    0.23986
 36 O     0.00000   -0.04740   -0.12008
 37 Mn   -0.00000    0.07655   -0.01580
 38 Mn    0.00000    0.01008    0.03759
 39 O     0.00264    0.01998   -0.04016
 40 O    -0.00264    0.01998   -0.04016
 41 O     0.00000   -0.04434    0.02776
 42 O     0.00000   -0.02326   -0.08126
 43 Mn    0.00000   -0.05901    0.00315
 44 Mn    0.00000   -0.03806    0.33582
 45 O    -0.02059   -0.14296    0.15160
 46 O     0.02059   -0.14296    0.15160
 47 O     0.00000   -0.06227    0.05998
 48 O    -0.00000    0.00701    1.64847
 49 Mn   -0.00000    0.00053   -2.41961
 50 Mn    0.00000   -0.00117    2.73450
 51 O    -0.91645    0.00214   -1.01291
 52 O     0.91645    0.00214   -1.01291
 53 O    -0.00000    0.00891    0.42498
 54 O     0.00000   -0.00561   -0.61234
 55 Mn    0.00000   -0.13782    0.18821
 56 Mn   -0.00000    0.05871    0.07205
 57 O     0.02329    0.04151    0.01446
 58 O    -0.02329    0.04151    0.01446
 59 O    -0.00000    0.03216    0.18879
 60 O    -0.00000    0.02615   -0.00350
 61 Mn    0.00000   -0.01447    0.02196
 62 Mn    0.00000   -0.13442   -0.02105
 63 O    -0.01120    0.00576   -0.07725
 64 O     0.01120    0.00576   -0.07725
 65 O     0.00000    0.00508    0.14910
 66 O     0.00000   -0.05893    0.03647
 67 Mn   -0.00000    0.14633    0.00742
 68 Mn    0.00000   -0.02970   -0.01327
 69 O    -0.00897    0.11200    0.03595
 70 O     0.00897    0.11200    0.03595
 71 O    -0.00000    0.04201   -0.03257
 72 N     0.00000   -0.02870   -0.31511
 73 N     0.00000   -0.00212    0.19504
 74 O    -0.00000    0.01699   -0.00042

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.384545   24.080794    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.620668   25.159578    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.336481   22.741371    ( 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  14:56:49  -3.79   +inf  -570.959925    2      1      
iter:   2  14:59:40  -1.65  -2.32  -638.047483    3      1      
iter:   3  15:02:31  -2.22  -1.36  -573.891702    3      1      
iter:   4  15:05:23  -2.64  -1.97  -570.973869    3      1      
iter:   5  15:08:15  -2.86  -2.38  -570.535773    3      1      
iter:   6  15:11:07  -3.15  -2.73  -570.455962    3      1      
iter:   7  15:14:00  -3.47  -3.05  -570.470329    3      1      
iter:   8  15:16:51  -3.90  -2.98  -570.443789    3      1      
iter:   9  15:19:42  -4.18  -3.32  -570.445484    2      1      
iter:  10  15:22:33  -4.42  -3.32  -570.444381    3      1      
iter:  11  15:25:24  -4.65  -3.41  -570.440112    3      1      
iter:  12  15:28:14  -4.66  -3.57  -570.443851    3      1      
iter:  13  15:31:05  -4.78  -3.26  -570.464727    2      1      
iter:  14  15:33:55  -4.79  -3.03  -570.439992    3      1      
iter:  15  15:36:47  -5.06  -3.71  -570.439374    3      1      
iter:  16  15:39:39  -5.37  -3.62  -570.439075    3      1      
iter:  17  15:42:29  -5.77  -3.69  -570.438628    2      1      
iter:  18  15:45:20  -5.91  -4.06  -570.438193    2      1      
iter:  19  15:48:11  -5.69  -3.86  -570.443801    2      1      
iter:  20  15:51:02  -5.74  -3.41  -570.438134    2      1      
iter:  21  15:53:54  -5.84  -4.07  -570.438542    2      1      
iter:  22  15:56:45  -5.53  -3.83  -570.441086    3      1      
iter:  23  15:59:36  -5.61  -3.53  -570.437994    3      1      
iter:  24  16:02:28  -6.16  -4.06  -570.438116    2      1      
iter:  25  16:05:19  -6.13  -4.16  -570.437764    2      1      
iter:  26  16:08:10  -6.35  -3.71  -570.438136    2      1      
iter:  27  16:11:02  -6.54  -4.13  -570.438006    2      1      
iter:  28  16:13:53  -6.33  -4.18  -570.437656    3      1      
iter:  29  16:16:44  -5.84  -4.12  -570.439608    3      1      
iter:  30  16:19:36  -5.86  -3.69  -570.437576    3      1      
iter:  31  16:22:27  -6.17  -4.21  -570.438108    2      1      
iter:  32  16:25:18  -6.49  -4.09  -570.437534    2      1      
iter:  33  16:28:10  -6.87  -4.27  -570.437535    2      1      
iter:  34  16:31:01  -7.34  -4.28  -570.437553    2      1      
iter:  35  16:33:52  -7.26  -4.64  -570.437573    2      1      
iter:  36  16:36:43  -7.12  -4.44  -570.437654    1      1      
iter:  37  16:39:34  -6.97  -4.50  -570.437274    2      1      
iter:  38  16:42:25  -6.90  -4.28  -570.437548    2      1      
iter:  39  16:45:16  -6.49  -4.28  -570.438330    2      1      
iter:  40  16:48:07  -6.64  -3.86  -570.437496    2      1      
iter:  41  16:50:58  -7.46  -4.58  -570.437508    2      1      

Converged after 41 iterations.

Dipole moment: (-45.165605, -29.110546, -0.063004) |e|*Ang

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

Kinetic:       +346.625361
Potential:     -474.123415
External:        +0.000000
XC:            -469.790991
Entropy (-ST):   -2.909767
Local:          +28.306420
--------------------------
Free energy:   -571.892392
Extrapolated:  -570.437508

Fermi level: -6.09603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13390    0.13190
  0   331     -6.09139    0.10854
  0   332     -6.07793    0.10108
  0   333     -6.05345    0.08781

  1   330     -6.17403    0.30475
  1   331     -6.14187    0.27229
  1   332     -6.12271    0.25169
  1   333     -6.09775    0.22414



Forces in eV/Ang:
  0 O    -0.00000    0.00515    1.72938
  1 Mn    0.00000   -0.05691   -2.41557
  2 Mn   -0.00000    0.00246    2.76768
  3 O    -0.92174   -0.00173   -1.01378
  4 O     0.92174   -0.00173   -1.01378
  5 O     0.00000   -0.02797    0.29040
  6 O     0.00000   -0.03753   -0.69819
  7 Mn   -0.00000    0.13602    0.13460
  8 Mn   -0.00000    0.09414   -0.53748
  9 O     0.04360   -0.07281   -0.04277
 10 O    -0.04360   -0.07281   -0.04277
 11 O    -0.00000    0.22354    0.26958
 12 O     0.00000   -0.04584    0.06885
 13 Mn    0.00000   -0.01402   -0.04325
 14 Mn   -0.00000    0.05890   -0.01562
 15 O    -0.04204   -0.01661    0.06002
 16 O     0.04204   -0.01661    0.06002
 17 O     0.00000   -0.02084    0.04534
 18 O    -0.00000    0.08018    0.07644
 19 Mn    0.00000   -0.05191    0.15761
 20 Mn    0.00000   -0.02284   -0.44442
 21 O    -0.12896    0.12921    0.05892
 22 O     0.12896    0.12921    0.05892
 23 O     0.00000   -0.05649   -0.07899
 24 O     0.00000   -0.01473    1.68085
 25 Mn   -0.00000    0.04644   -2.53624
 26 Mn    0.00000   -0.00089    2.77112
 27 O    -0.91931   -0.00089   -1.01742
 28 O     0.91931   -0.00089   -1.01742
 29 O    -0.00000    0.02321    0.44515
 30 O    -0.00000    0.04576   -0.69269
 31 Mn    0.00000   -0.00531    0.17332
 32 Mn    0.00000   -0.10404   -0.22319
 33 O     0.08432    0.03734   -0.09040
 34 O    -0.08432    0.03734   -0.09040
 35 O     0.00000   -0.23740    0.24040
 36 O     0.00000   -0.04749   -0.12005
 37 Mn   -0.00000    0.07688   -0.01549
 38 Mn    0.00000    0.00997    0.03810
 39 O     0.00264    0.01994   -0.03938
 40 O    -0.00264    0.01994   -0.03938
 41 O     0.00000   -0.04495    0.02780
 42 O     0.00000   -0.02327   -0.07971
 43 Mn    0.00000   -0.06025    0.00908
 44 Mn    0.00000   -0.03514    0.33680
 45 O    -0.02194   -0.14540    0.15812
 46 O     0.02194   -0.14540    0.15812
 47 O     0.00000   -0.06247    0.06807
 48 O    -0.00000    0.00743    1.64832
 49 Mn   -0.00000    0.00080   -2.41769
 50 Mn    0.00000   -0.00081    2.73254
 51 O    -0.91556    0.00231   -1.01277
 52 O     0.91556    0.00231   -1.01277
 53 O    -0.00000    0.00919    0.42599
 54 O     0.00000   -0.00560   -0.61135
 55 Mn    0.00000   -0.13742    0.18826
 56 Mn   -0.00000    0.05852    0.07245
 57 O     0.02218    0.04185    0.01464
 58 O    -0.02218    0.04185    0.01464
 59 O    -0.00000    0.03216    0.18911
 60 O    -0.00000    0.02637   -0.00420
 61 Mn    0.00000   -0.01459    0.02176
 62 Mn    0.00000   -0.13480   -0.02067
 63 O    -0.01114    0.00554   -0.07658
 64 O     0.01114    0.00554   -0.07658
 65 O     0.00000    0.00488    0.15252
 66 O     0.00000   -0.05798    0.03771
 67 Mn   -0.00000    0.14656    0.01488
 68 Mn    0.00000   -0.02764   -0.01226
 69 O    -0.00872    0.11532    0.03958
 70 O     0.00872    0.11532    0.03958
 71 O    -0.00000    0.04415   -0.02433
 72 N    -0.00000    0.00879   -0.05783
 73 N     0.00000   -0.04096    0.00926
 74 O     0.00000   -0.00777    0.01905

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.386167   24.081717    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.620619   25.160137    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.336585   22.741710    ( 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  16:57:24  -4.36   +inf  -570.515810    3      1      
iter:   2  17:00:17  -2.57  -2.77  -578.844630    3      1      
iter:   3  17:03:09  -2.91  -1.76  -570.789654    3      1      
iter:   4  17:06:00  -3.30  -2.47  -570.478897    4      1      
iter:   5  17:08:52  -3.75  -2.88  -570.437846    3      1      
iter:   6  17:11:46  -4.18  -3.66  -570.438277    2      1      
iter:   7  17:14:38  -4.55  -4.01  -570.438164    2      1      
iter:   8  17:17:30  -4.79  -4.10  -570.437529    2      1      
iter:   9  17:20:24  -5.02  -3.98  -570.438083    3      1      
iter:  10  17:23:15  -5.11  -3.94  -570.438499    2      1      
iter:  11  17:26:07  -5.46  -3.82  -570.437717    2      1      
iter:  12  17:28:59  -5.69  -4.23  -570.437311    2      1      
iter:  13  17:31:52  -5.92  -4.07  -570.437524    2      1      
iter:  14  17:34:43  -6.14  -4.44  -570.437556    2      1      
iter:  15  17:37:36  -6.30  -4.45  -570.437368    2      1      
iter:  16  17:40:29  -6.53  -4.34  -570.437601    2      1      
iter:  17  17:43:21  -6.47  -4.42  -570.437624    2      1      
iter:  18  17:46:14  -6.56  -4.21  -570.437671    2      1      
iter:  19  17:49:05  -6.79  -4.35  -570.437415    2      1      
iter:  20  17:51:58  -7.06  -4.51  -570.437454    2      1      
iter:  21  17:54:49  -7.27  -4.62  -570.437620    2      1      
iter:  22  17:57:42  -7.43  -4.42  -570.437468    2      1      

Converged after 22 iterations.

Dipole moment: (-45.165613, -29.103887, -0.071384) |e|*Ang

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

Kinetic:       +346.761409
Potential:     -474.236762
External:        +0.000000
XC:            -469.815729
Entropy (-ST):   -2.909768
Local:          +28.308499
--------------------------
Free energy:   -571.892352
Extrapolated:  -570.437468

Fermi level: -6.10460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.14256    0.13195
  0   331     -6.10002    0.10857
  0   332     -6.08666    0.10117
  0   333     -6.06215    0.08788

  1   330     -6.18262    0.30476
  1   331     -6.15055    0.27240
  1   332     -6.13136    0.25178
  1   333     -6.10618    0.22398



Forces in eV/Ang:
  0 O    -0.00000    0.00445    1.73051
  1 Mn    0.00000   -0.05762   -2.41690
  2 Mn   -0.00000    0.00193    2.76778
  3 O    -0.92341   -0.00220   -1.01436
  4 O     0.92341   -0.00220   -1.01436
  5 O     0.00000   -0.02814    0.28901
  6 O     0.00000   -0.03743   -0.70077
  7 Mn   -0.00000    0.13625    0.13428
  8 Mn   -0.00000    0.09449   -0.53766
  9 O     0.04486   -0.07239   -0.04358
 10 O    -0.04486   -0.07239   -0.04358
 11 O    -0.00000    0.22390    0.26897
 12 O     0.00000   -0.04513    0.06998
 13 Mn    0.00000   -0.01362   -0.04268
 14 Mn   -0.00000    0.05893   -0.01589
 15 O    -0.04202   -0.01616    0.05963
 16 O     0.04202   -0.01616    0.05963
 17 O     0.00000   -0.02155    0.04375
 18 O    -0.00000    0.08022    0.07565
 19 Mn    0.00000   -0.05153    0.15381
 20 Mn    0.00000   -0.02122   -0.44315
 21 O    -0.12794    0.12902    0.05443
 22 O     0.12794    0.12902    0.05443
 23 O     0.00000   -0.05576   -0.08607
 24 O     0.00000   -0.01383    1.68207
 25 Mn   -0.00000    0.04648   -2.53640
 26 Mn    0.00000   -0.00028    2.77131
 27 O    -0.92104   -0.00077   -1.01792
 28 O     0.92104   -0.00077   -1.01792
 29 O    -0.00000    0.02350    0.44355
 30 O    -0.00000    0.04567   -0.69553
 31 Mn    0.00000   -0.00541    0.17322
 32 Mn    0.00000   -0.10434   -0.22342
 33 O     0.08556    0.03724   -0.09102
 34 O    -0.08556    0.03724   -0.09102
 35 O     0.00000   -0.23782    0.23965
 36 O     0.00000   -0.04754   -0.11927
 37 Mn   -0.00000    0.07626   -0.01566
 38 Mn    0.00000    0.00991    0.03782
 39 O     0.00196    0.01976   -0.03947
 40 O    -0.00196    0.01976   -0.03947
 41 O     0.00000   -0.04526    0.02804
 42 O     0.00000   -0.02355   -0.08040
 43 Mn    0.00000   -0.05947    0.00745
 44 Mn    0.00000   -0.03464    0.34432
 45 O    -0.02184   -0.14417    0.15592
 46 O     0.02184   -0.14417    0.15592
 47 O     0.00000   -0.06283    0.06285
 48 O    -0.00000    0.00718    1.64957
 49 Mn   -0.00000    0.00149   -2.41927
 50 Mn    0.00000   -0.00092    2.73268
 51 O    -0.91731    0.00270   -1.01341
 52 O     0.91731    0.00270   -1.01341
 53 O    -0.00000    0.00899    0.42390
 54 O     0.00000   -0.00561   -0.61484
 55 Mn    0.00000   -0.13754    0.18793
 56 Mn   -0.00000    0.05860    0.07224
 57 O     0.02346    0.04151    0.01378
 58 O    -0.02346    0.04151    0.01378
 59 O    -0.00000    0.03213    0.18836
 60 O    -0.00000    0.02578   -0.00357
 61 Mn    0.00000   -0.01449    0.02185
 62 Mn    0.00000   -0.13462   -0.02084
 63 O    -0.01095    0.00506   -0.07702
 64 O     0.01095    0.00506   -0.07702
 65 O     0.00000    0.00534    0.15089
 66 O     0.00000   -0.05833    0.03699
 67 Mn   -0.00000    0.14576    0.01240
 68 Mn    0.00000   -0.02888   -0.01240
 69 O    -0.00867    0.11435    0.03812
 70 O     0.00867    0.11435    0.03812
 71 O    -0.00000    0.04297   -0.02789
 72 N    -0.00000    0.01920   -0.11951
 73 N     0.00000   -0.02459    0.04334
 74 O     0.00000   -0.00760    0.00752

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.389756   24.082514    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.620178   25.163784    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.337733   22.741640    ( 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  20:20:30  -3.82   +inf  -570.532146    3      1      
iter:   2  20:23:23  -2.46  -2.70  -584.546692    3      1      
iter:   3  20:26:14  -2.83  -1.64  -570.819645    3      1      
iter:   4  20:29:06  -3.23  -2.45  -570.499881    3      1      
iter:   5  20:31:56  -3.75  -2.84  -570.444156    3      1      
iter:   6  20:34:48  -4.06  -3.34  -570.437552    2      1      
iter:   7  20:37:40  -4.32  -3.96  -570.439140    3      1      
iter:   8  20:40:32  -4.68  -3.79  -570.437940    2      1      
iter:   9  20:43:25  -4.74  -3.98  -570.438143    2      1      
iter:  10  20:46:17  -5.16  -3.68  -570.439205    2      1      
iter:  11  20:49:09  -5.26  -3.77  -570.437885    3      1      
iter:  12  20:52:00  -5.49  -3.68  -570.438331    2      1      
iter:  13  20:54:52  -5.43  -3.84  -570.437233    2      1      
iter:  14  20:57:43  -5.54  -3.98  -570.438197    2      1      
iter:  15  21:00:34  -5.57  -3.98  -570.437899    3      1      
iter:  16  21:03:25  -5.59  -3.98  -570.437681    2      1      
iter:  17  21:06:17  -5.73  -3.68  -570.440307    2      1      
iter:  18  21:09:09  -5.75  -3.58  -570.437699    2      1      
iter:  19  21:12:01  -5.80  -3.88  -570.437559    3      1      
iter:  20  21:14:51  -6.28  -4.09  -570.437334    2      1      
iter:  21  21:17:44  -6.67  -4.31  -570.437500    2      1      
iter:  22  21:20:36  -7.12  -4.26  -570.437480    2      1      
iter:  23  21:23:28  -7.14  -4.52  -570.437287    2      1      
iter:  24  21:26:21  -7.09  -4.28  -570.437418    2      1      
iter:  25  21:29:13  -6.58  -4.25  -570.437824    2      1      
iter:  26  21:32:05  -6.53  -4.11  -570.437630    2      1      
iter:  27  21:34:56  -6.35  -4.28  -570.437555    2      1      
iter:  28  21:37:47  -6.46  -4.05  -570.437207    2      1      
iter:  29  21:40:39  -6.94  -4.02  -570.437486    2      1      
iter:  30  21:43:32  -7.39  -4.35  -570.437416    2      1      
iter:  31  21:46:24  -7.38  -4.58  -570.437305    2      1      
iter:  32  21:49:15  -7.09  -4.31  -570.437337    2      1      
iter:  33  21:52:08  -7.11  -4.47  -570.437359    2      1      
iter:  34  21:55:01  -6.29  -4.42  -570.439714    2      1      
iter:  35  21:57:52  -6.47  -3.62  -570.437345    2      1      
iter:  36  22:00:44  -6.89  -4.38  -570.437308    2      1      
iter:  37  22:03:35  -7.45  -4.53  -570.437386    2      1      

Converged after 37 iterations.

Dipole moment: (-45.165467, -29.107909, -0.062827) |e|*Ang

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

Kinetic:       +346.346806
Potential:     -473.893977
External:        +0.000000
XC:            -469.742291
Entropy (-ST):   -2.909807
Local:          +28.306980
--------------------------
Free energy:   -571.892290
Extrapolated:  -570.437386

Fermi level: -6.09591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13393    0.13198
  0   331     -6.09142    0.10862
  0   332     -6.07780    0.10107
  0   333     -6.05347    0.08788

  1   330     -6.17392    0.30475
  1   331     -6.14179    0.27232
  1   332     -6.12249    0.25159
  1   333     -6.09758    0.22407



Forces in eV/Ang:
  0 O    -0.00000    0.00561    1.72882
  1 Mn    0.00000   -0.05646   -2.41658
  2 Mn   -0.00000    0.00274    2.76844
  3 O    -0.92166   -0.00161   -1.01386
  4 O     0.92166   -0.00161   -1.01386
  5 O     0.00000   -0.02748    0.29071
  6 O     0.00000   -0.03731   -0.69788
  7 Mn   -0.00000    0.13674    0.13474
  8 Mn   -0.00000    0.09496   -0.53746
  9 O     0.04405   -0.07216   -0.04280
 10 O    -0.04405   -0.07216   -0.04280
 11 O    -0.00000    0.22378    0.26909
 12 O     0.00000   -0.04543    0.06858
 13 Mn    0.00000   -0.01355   -0.04345
 14 Mn   -0.00000    0.05918   -0.01610
 15 O    -0.04205   -0.01634    0.05914
 16 O     0.04205   -0.01634    0.05914
 17 O     0.00000   -0.02151    0.04306
 18 O    -0.00000    0.07993    0.07525
 19 Mn    0.00000   -0.05162    0.15414
 20 Mn    0.00000   -0.02036   -0.44442
 21 O    -0.12790    0.12949    0.05757
 22 O     0.12790    0.12949    0.05757
 23 O     0.00000   -0.05606   -0.08094
 24 O     0.00000   -0.01525    1.68021
 25 Mn   -0.00000    0.04627   -2.53819
 26 Mn    0.00000   -0.00126    2.77191
 27 O    -0.91923   -0.00089   -1.01747
 28 O     0.91923   -0.00089   -1.01747
 29 O    -0.00000    0.02272    0.44528
 30 O    -0.00000    0.04548   -0.69241
 31 Mn    0.00000   -0.00552    0.17370
 32 Mn    0.00000   -0.10508   -0.22323
 33 O     0.08485    0.03718   -0.09024
 34 O    -0.08485    0.03718   -0.09024
 35 O     0.00000   -0.23775    0.23971
 36 O     0.00000   -0.04766   -0.12063
 37 Mn   -0.00000    0.07632   -0.01594
 38 Mn    0.00000    0.00967    0.03771
 39 O     0.00270    0.01988   -0.04011
 40 O    -0.00270    0.01988   -0.04011
 41 O     0.00000   -0.04498    0.02717
 42 O     0.00000   -0.02340   -0.08125
 43 Mn    0.00000   -0.05918    0.00881
 44 Mn    0.00000   -0.03235    0.34769
 45 O    -0.02258   -0.14395    0.15889
 46 O     0.02258   -0.14395    0.15889
 47 O     0.00000   -0.06306    0.06585
 48 O    -0.00000    0.00747    1.64802
 49 Mn   -0.00000    0.00051   -2.41858
 50 Mn    0.00000   -0.00073    2.73295
 51 O    -0.91551    0.00221   -1.01290
 52 O     0.91551    0.00221   -1.01290
 53 O    -0.00000    0.00921    0.42573
 54 O     0.00000   -0.00551   -0.61110
 55 Mn    0.00000   -0.13790    0.18832
 56 Mn   -0.00000    0.05886    0.07237
 57 O     0.02264    0.04136    0.01465
 58 O    -0.02264    0.04136    0.01465
 59 O    -0.00000    0.03227    0.18851
 60 O    -0.00000    0.02619   -0.00415
 61 Mn    0.00000   -0.01453    0.02186
 62 Mn    0.00000   -0.13473   -0.02102
 63 O    -0.01114    0.00537   -0.07727
 64 O     0.01114    0.00537   -0.07727
 65 O     0.00000    0.00541    0.14998
 66 O     0.00000   -0.05831    0.03639
 67 Mn   -0.00000    0.14578    0.01350
 68 Mn    0.00000   -0.03014   -0.01198
 69 O    -0.00785    0.11472    0.03729
 70 O     0.00785    0.11472    0.03729
 71 O    -0.00000    0.04378   -0.02330
 72 N    -0.00000    0.06399    0.10972
 73 N     0.00000   -0.09471   -0.17947
 74 O     0.00000   -0.01267    0.00474

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.420571   24.095382    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.614529   25.189200    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.347426   22.740874    ( 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  -2.20   +inf  -570.437332    3      1      
iter:   2  22:25:49  -2.67  -3.22  -570.745550    3      1      
iter:   3  22:28:40  -2.94  -2.45  -570.596850    2      1      
iter:   4  22:31:32  -3.17  -2.59  -570.439274    3      1      
iter:   5  22:34:24  -3.42  -3.39  -570.439435    2      1      
iter:   6  22:37:17  -3.61  -3.35  -570.438521    3      1      
iter:   7  22:40:09  -3.75  -3.44  -570.436478    2      1      
iter:   8  22:43:02  -3.47  -3.64  -570.455440    3      1      
iter:   9  22:45:56  -4.01  -3.00  -570.484007    2      1      
iter:  10  22:48:47  -3.49  -2.86  -570.443392    3      1      
iter:  11  22:51:39  -3.82  -3.09  -570.438026    2      1      
iter:  12  22:54:32  -4.35  -3.31  -570.435486    2      1      
iter:  13  22:57:23  -4.37  -3.38  -570.433712    2      1      
iter:  14  23:00:15  -4.81  -3.60  -570.433894    2      1      
iter:  15  23:03:08  -4.95  -3.68  -570.438315    2      1      
iter:  16  23:06:00  -5.24  -3.43  -570.433654    3      1      
iter:  17  23:08:53  -5.37  -3.70  -570.433767    3      1      
iter:  18  23:11:46  -4.95  -3.58  -570.435867    2      1      
iter:  19  23:14:39  -5.02  -3.71  -570.435937    3      1      
iter:  20  23:17:32  -5.02  -3.53  -570.435020    3      1      
iter:  21  23:20:25  -5.06  -3.49  -570.437286    3      1      
iter:  22  23:23:17  -5.28  -3.25  -570.435020    3      1      
iter:  23  23:26:10  -5.68  -3.55  -570.433727    3      1      
iter:  24  23:29:02  -6.48  -4.02  -570.433443    2      1      
iter:  25  23:31:56  -6.31  -4.30  -570.433195    2      1      
iter:  26  23:34:49  -5.80  -4.09  -570.434510    2      1      
iter:  27  23:37:42  -5.57  -3.86  -570.441201    2      1      
iter:  28  23:40:34  -5.41  -3.30  -570.434484    3      1      
iter:  29  23:43:27  -5.45  -3.58  -570.434046    3      1      
iter:  30  23:46:20  -5.85  -3.50  -570.433044    2      1      
iter:  31  23:49:12  -6.40  -4.07  -570.433269    2      1      
iter:  32  23:52:03  -6.74  -4.30  -570.433129    2      1      
iter:  33  23:54:56  -6.31  -4.36  -570.433484    2      1      
iter:  34  23:57:48  -6.10  -3.65  -570.433857    2      1      
iter:  35  00:00:42  -5.62  -3.85  -570.437834    3      1      
iter:  36  00:03:35  -5.77  -3.41  -570.433562    2      1      
iter:  37  00:06:28  -6.12  -4.06  -570.433031    2      1      
iter:  38  00:09:19  -6.88  -4.18  -570.433176    2      1      
iter:  39  00:12:13  -7.00  -4.36  -570.433441    2      1      
iter:  40  00:15:05  -7.04  -4.21  -570.433125    2      1      
iter:  41  00:17:57  -6.48  -4.30  -570.433210    2      1      
iter:  42  00:20:49  -6.45  -3.72  -570.433381    2      1      
iter:  43  00:23:40  -6.29  -4.24  -570.433873    2      1      
iter:  44  00:26:32  -6.47  -4.03  -570.433292    2      1      
iter:  45  00:29:25  -6.70  -4.24  -570.433112    2      1      
iter:  46  00:32:17  -6.95  -4.06  -570.433232    2      1      
iter:  47  00:35:10  -7.36  -4.57  -570.433420    2      1      
iter:  48  00:38:03  -7.42  -4.29  -570.433148    2      1      

Converged after 48 iterations.

Dipole moment: (-45.165421, -29.093207, -0.064694) |e|*Ang

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

Kinetic:       +345.518704
Potential:     -473.236768
External:        +0.000000
XC:            -469.570261
Entropy (-ST):   -2.909869
Local:          +28.310112
--------------------------
Free energy:   -571.888082
Extrapolated:  -570.433148

Fermi level: -6.09753

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13547    0.13194
  0   331     -6.09281    0.10849
  0   332     -6.07955    0.10115
  0   333     -6.05479    0.08772

  1   330     -6.17562    0.30483
  1   331     -6.14323    0.27213
  1   332     -6.12442    0.25191
  1   333     -6.09952    0.22443



Forces in eV/Ang:
  0 O    -0.00000    0.00529    1.72970
  1 Mn    0.00000   -0.05698   -2.41416
  2 Mn   -0.00000    0.00212    2.76840
  3 O    -0.92246   -0.00215   -1.01391
  4 O     0.92246   -0.00215   -1.01391
  5 O     0.00000   -0.02760    0.29001
  6 O     0.00000   -0.03746   -0.69847
  7 Mn   -0.00000    0.13674    0.13473
  8 Mn   -0.00000    0.09523   -0.53693
  9 O     0.04454   -0.07212   -0.04249
 10 O    -0.04454   -0.07212   -0.04249
 11 O    -0.00000    0.22376    0.27018
 12 O     0.00000   -0.04500    0.07055
 13 Mn    0.00000   -0.01049   -0.04326
 14 Mn   -0.00000    0.05918   -0.01447
 15 O    -0.04169   -0.01718    0.06003
 16 O     0.04169   -0.01718    0.06003
 17 O     0.00000   -0.02217    0.04467
 18 O    -0.00000    0.07980    0.07447
 19 Mn    0.00000   -0.05032    0.15852
 20 Mn    0.00000   -0.02161   -0.44692
 21 O    -0.12808    0.12955    0.06009
 22 O     0.12808    0.12955    0.06009
 23 O     0.00000   -0.05625   -0.08214
 24 O     0.00000   -0.01475    1.68106
 25 Mn   -0.00000    0.04646   -2.53492
 26 Mn    0.00000   -0.00046    2.77195
 27 O    -0.91987   -0.00076   -1.01742
 28 O     0.91987   -0.00076   -1.01742
 29 O    -0.00000    0.02293    0.44460
 30 O    -0.00000    0.04563   -0.69318
 31 Mn    0.00000   -0.00545    0.17367
 32 Mn    0.00000   -0.10538   -0.22261
 33 O     0.08528    0.03719   -0.08993
 34 O    -0.08528    0.03719   -0.08993
 35 O     0.00000   -0.23772    0.24075
 36 O     0.00000   -0.04658   -0.11886
 37 Mn   -0.00000    0.07643   -0.01540
 38 Mn    0.00000    0.00916    0.03933
 39 O     0.00268    0.01973   -0.03910
 40 O    -0.00268    0.01973   -0.03910
 41 O     0.00000   -0.04313    0.02797
 42 O     0.00000   -0.02378   -0.08195
 43 Mn    0.00000   -0.05942    0.01169
 44 Mn    0.00000   -0.01224    0.33390
 45 O    -0.02844   -0.14069    0.16956
 46 O     0.02844   -0.14069    0.16956
 47 O     0.00000   -0.06302    0.06397
 48 O    -0.00000    0.00729    1.64869
 49 Mn   -0.00000    0.00083   -2.41637
 50 Mn    0.00000   -0.00093    2.73325
 51 O    -0.91635    0.00261   -1.01296
 52 O     0.91635    0.00261   -1.01296
 53 O    -0.00000    0.00914    0.42519
 54 O     0.00000   -0.00553   -0.61248
 55 Mn    0.00000   -0.13796    0.18834
 56 Mn   -0.00000    0.05869    0.07283
 57 O     0.02314    0.04131    0.01492
 58 O    -0.02314    0.04131    0.01492
 59 O    -0.00000    0.03225    0.18967
 60 O    -0.00000    0.02570   -0.00172
 61 Mn    0.00000   -0.01966    0.02435
 62 Mn    0.00000   -0.13373   -0.01970
 63 O    -0.01091    0.00631   -0.07635
 64 O     0.01091    0.00631   -0.07635
 65 O     0.00000    0.00550    0.14985
 66 O     0.00000   -0.05769    0.03590
 67 Mn   -0.00000    0.14593    0.01663
 68 Mn    0.00000   -0.03306   -0.01345
 69 O    -0.00106    0.12029    0.02484
 70 O     0.00106    0.12029    0.02484
 71 O    -0.00000    0.04370   -0.02344
 72 N    -0.00000    0.16274    0.78743
 73 N     0.00000   -0.21835   -0.88965
 74 O     0.00000   -0.07272    0.01740

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.416006   24.093204    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.616465   25.181731    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.344816   22.741298    ( 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  -3.30   +inf  -570.931784    3      1      
iter:   2  02:32:11  -1.71  -2.35  -623.094875    3      1      
iter:   3  02:35:03  -2.22  -1.42  -572.070611    3      1      
iter:   4  02:37:56  -2.67  -2.10  -570.948951    4      1      
iter:   5  02:40:48  -2.95  -2.30  -570.454396    3      1      
iter:   6  02:43:40  -3.35  -3.21  -570.439703    3      1      
iter:   7  02:46:31  -3.69  -3.44  -570.440205    3      1      
iter:   8  02:49:23  -4.01  -3.47  -570.439241    2      1      
iter:   9  02:52:14  -4.25  -3.54  -570.439039    3      1      
iter:  10  02:55:06  -4.37  -3.45  -570.443100    2      1      
iter:  11  02:57:58  -4.74  -3.36  -570.437126    2      1      
iter:  12  03:00:49  -4.93  -3.71  -570.437058    3      1      
iter:  13  03:03:42  -4.94  -3.79  -570.437877    2      1      
iter:  14  03:06:34  -4.86  -3.63  -570.440195    2      1      
iter:  15  03:09:26  -5.00  -3.44  -570.438907    3      1      
iter:  16  03:12:17  -5.28  -3.60  -570.436985    3      1      
iter:  17  03:15:09  -5.29  -3.52  -570.438247    2      1      
iter:  18  03:18:01  -5.72  -3.61  -570.436684    2      1      
iter:  19  03:20:53  -5.98  -3.94  -570.436444    2      1      
iter:  20  03:23:46  -6.12  -4.08  -570.436360    2      1      
iter:  21  03:26:38  -5.97  -3.99  -570.436614    2      1      
iter:  22  03:29:29  -5.52  -3.90  -570.439716    2      1      
iter:  23  03:32:22  -5.22  -3.61  -570.441472    2      1      
iter:  24  03:35:13  -5.43  -3.22  -570.436441    3      1      
iter:  25  03:38:06  -5.79  -3.95  -570.436702    2      1      
iter:  26  03:40:57  -6.53  -3.86  -570.436358    2      1      
iter:  27  03:43:48  -6.91  -4.14  -570.436296    2      1      
iter:  28  03:46:39  -6.79  -4.24  -570.436093    2      1      
iter:  29  03:49:30  -6.41  -4.21  -570.436813    2      1      
iter:  30  03:52:22  -5.86  -3.88  -570.436880    2      1      
iter:  31  03:55:13  -5.93  -3.70  -570.435890    3      1      
iter:  32  03:58:05  -6.27  -4.00  -570.436223    2      1      
iter:  33  04:00:56  -6.62  -4.16  -570.436278    2      1      
iter:  34  04:03:48  -7.20  -4.25  -570.436082    2      1      
iter:  35  04:06:39  -7.49  -4.44  -570.436071    2      1      

Converged after 35 iterations.

Dipole moment: (-45.165475, -29.087450, -0.073815) |e|*Ang

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

Kinetic:       +346.195929
Potential:     -473.780510
External:        +0.000000
XC:            -469.707291
Entropy (-ST):   -2.909622
Local:          +28.310613
--------------------------
Free energy:   -571.890882
Extrapolated:  -570.436071

Fermi level: -6.10640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.14443    0.13199
  0   331     -6.10184    0.10858
  0   332     -6.08835    0.10111
  0   333     -6.06385    0.08782

  1   330     -6.18441    0.30476
  1   331     -6.15225    0.27230
  1   332     -6.13305    0.25166
  1   333     -6.10798    0.22398



Forces in eV/Ang:
  0 O    -0.00000    0.00612    1.73125
  1 Mn    0.00000   -0.05621   -2.41618
  2 Mn   -0.00000    0.00352    2.76795
  3 O    -0.92271   -0.00119   -1.01351
  4 O     0.92271   -0.00119   -1.01351
  5 O     0.00000   -0.02716    0.28906
  6 O     0.00000   -0.03726   -0.70082
  7 Mn   -0.00000    0.13698    0.13411
  8 Mn   -0.00000    0.09546   -0.53756
  9 O     0.04384   -0.07203   -0.04283
 10 O    -0.04384   -0.07203   -0.04283
 11 O    -0.00000    0.22395    0.26931
 12 O     0.00000   -0.04516    0.06879
 13 Mn    0.00000   -0.01303   -0.04231
 14 Mn   -0.00000    0.05918   -0.01572
 15 O    -0.04168   -0.01579    0.06001
 16 O     0.04168   -0.01579    0.06001
 17 O     0.00000   -0.02149    0.04590
 18 O    -0.00000    0.07997    0.07614
 19 Mn    0.00000   -0.05066    0.15325
 20 Mn    0.00000   -0.02108   -0.45013
 21 O    -0.12731    0.12889    0.05519
 22 O     0.12731    0.12889    0.05519
 23 O     0.00000   -0.05657   -0.09456
 24 O     0.00000   -0.01541    1.68259
 25 Mn   -0.00000    0.04663   -2.53860
 26 Mn    0.00000   -0.00174    2.77154
 27 O    -0.92027   -0.00068   -1.01705
 28 O     0.92027   -0.00068   -1.01705
 29 O    -0.00000    0.02260    0.44377
 30 O    -0.00000    0.04552   -0.69555
 31 Mn    0.00000   -0.00545    0.17326
 32 Mn    0.00000   -0.10550   -0.22337
 33 O     0.08466    0.03723   -0.09038
 34 O    -0.08466    0.03723   -0.09038
 35 O     0.00000   -0.23790    0.23992
 36 O     0.00000   -0.04754   -0.11997
 37 Mn   -0.00000    0.07546   -0.01642
 38 Mn    0.00000    0.00990    0.03812
 39 O     0.00274    0.01982   -0.03933
 40 O    -0.00274    0.01982   -0.03933
 41 O     0.00000   -0.04531    0.02785
 42 O     0.00000   -0.02362   -0.08009
 43 Mn    0.00000   -0.05971    0.00687
 44 Mn    0.00000   -0.01194    0.34530
 45 O    -0.02684   -0.13971    0.16357
 46 O     0.02684   -0.13971    0.16357
 47 O     0.00000   -0.06208    0.05808
 48 O    -0.00000    0.00711    1.65044
 49 Mn    0.00000   -0.00005   -2.41885
 50 Mn    0.00000   -0.00105    2.73241
 51 O    -0.91656    0.00159   -1.01252
 52 O     0.91656    0.00159   -1.01252
 53 O    -0.00000    0.00900    0.42404
 54 O     0.00000   -0.00562   -0.61370
 55 Mn    0.00000   -0.13824    0.18771
 56 Mn   -0.00000    0.05874    0.07243
 57 O     0.02245    0.04117    0.01453
 58 O    -0.02245    0.04117    0.01453
 59 O    -0.00000    0.03221    0.18867
 60 O    -0.00000    0.02564   -0.00373
 61 Mn    0.00000   -0.01413    0.02325
 62 Mn    0.00000   -0.13535   -0.02054
 63 O    -0.01082    0.00486   -0.07655
 64 O     0.01082    0.00486   -0.07655
 65 O     0.00000    0.00531    0.15052
 66 O     0.00000   -0.05775    0.03724
 67 Mn   -0.00000    0.14616    0.01370
 68 Mn    0.00000   -0.03234   -0.01568
 69 O    -0.00277    0.11855    0.02877
 70 O     0.00277    0.11855    0.02877
 71 O    -0.00000    0.04245   -0.03228
 72 N    -0.00000    0.03593    0.29284
 73 N     0.00000   -0.10645   -0.34586
 74 O     0.00000   -0.07093   -0.00790

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.416923   24.092578    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.618654   25.179242    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.342575   22.741279    ( 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  05:36:46  -4.16   +inf  -570.509205    3      1      
iter:   2  05:39:38  -2.52  -2.73  -582.791490    3      1      
iter:   3  05:42:30  -2.85  -1.65  -570.628741    2      1      
iter:   4  05:45:21  -3.38  -2.63  -570.463565    3      1      
iter:   5  05:48:12  -3.83  -3.05  -570.440714    3      1      
iter:   6  05:51:03  -4.21  -3.44  -570.438028    3      1      
iter:   7  05:53:54  -4.53  -3.59  -570.438300    2      1      
iter:   8  05:56:45  -4.81  -3.85  -570.438623    2      1      
iter:   9  05:59:37  -4.71  -3.62  -570.437305    3      1      
iter:  10  06:02:28  -5.17  -3.54  -570.437044    3      1      
iter:  11  06:05:19  -5.35  -4.18  -570.437847    3      1      
iter:  12  06:08:10  -5.66  -3.79  -570.437016    2      1      
iter:  13  06:11:01  -5.74  -4.06  -570.436512    2      1      
iter:  14  06:13:51  -5.90  -4.23  -570.437128    2      1      
iter:  15  06:16:42  -6.20  -4.20  -570.437690    2      1      
iter:  16  06:19:34  -6.37  -3.91  -570.436890    2      1      
iter:  17  06:22:24  -5.96  -4.09  -570.436809    2      1      
iter:  18  06:25:16  -6.09  -3.81  -570.436943    2      1      
iter:  19  06:28:07  -6.44  -4.18  -570.436727    2      1      
iter:  20  06:30:58  -6.80  -4.25  -570.437023    2      1      
iter:  21  06:33:49  -6.78  -4.02  -570.436560    2      1      
iter:  22  06:36:40  -6.88  -4.18  -570.436916    2      1      
iter:  23  06:39:30  -6.66  -4.31  -570.436783    2      1      
iter:  24  06:42:21  -6.22  -4.28  -570.436318    2      1      
iter:  25  06:45:13  -6.36  -3.93  -570.436609    2      1      
iter:  26  06:48:04  -6.34  -4.28  -570.436576    2      1      
iter:  27  06:50:56  -6.61  -3.79  -570.436638    2      1      
iter:  28  06:53:47  -7.12  -4.58  -570.436513    2      1      
iter:  29  06:56:39  -7.80  -4.57  -570.436515    2      1      

Converged after 29 iterations.

Dipole moment: (-45.165605, -29.087456, -0.071889) |e|*Ang

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

Kinetic:       +346.458583
Potential:     -473.990167
External:        +0.000000
XC:            -469.761184
Entropy (-ST):   -2.909603
Local:          +28.311055
--------------------------
Free energy:   -571.891317
Extrapolated:  -570.436515

Fermi level: -6.10483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.14292    0.13202
  0   331     -6.10039    0.10864
  0   332     -6.08680    0.10112
  0   333     -6.06244    0.08791

  1   330     -6.18281    0.30473
  1   331     -6.15075    0.27237
  1   332     -6.13137    0.25154
  1   333     -6.10630    0.22386



Forces in eV/Ang:
  0 O    -0.00000    0.00545    1.72988
  1 Mn    0.00000   -0.05639   -2.41714
  2 Mn   -0.00000    0.00318    2.76892
  3 O    -0.92241   -0.00149   -1.01411
  4 O     0.92241   -0.00149   -1.01411
  5 O     0.00000   -0.02763    0.28987
  6 O     0.00000   -0.03726   -0.69918
  7 Mn   -0.00000    0.13676    0.13444
  8 Mn   -0.00000    0.09493   -0.53804
  9 O     0.04449   -0.07234   -0.04345
 10 O    -0.04449   -0.07234   -0.04345
 11 O    -0.00000    0.22376    0.26858
 12 O     0.00000   -0.04562    0.06800
 13 Mn    0.00000   -0.01373   -0.04304
 14 Mn   -0.00000    0.05968   -0.01643
 15 O    -0.04230   -0.01590    0.05922
 16 O     0.04230   -0.01590    0.05922
 17 O     0.00000   -0.02151    0.04444
 18 O    -0.00000    0.08000    0.07591
 19 Mn    0.00000   -0.05100    0.15118
 20 Mn    0.00000   -0.01883   -0.44675
 21 O    -0.12781    0.12930    0.05589
 22 O     0.12781    0.12930    0.05589
 23 O     0.00000   -0.05671   -0.08975
 24 O     0.00000   -0.01485    1.68122
 25 Mn   -0.00000    0.04656   -2.53865
 26 Mn    0.00000   -0.00144    2.77248
 27 O    -0.91996   -0.00072   -1.01766
 28 O     0.91996   -0.00072   -1.01766
 29 O    -0.00000    0.02297    0.44466
 30 O    -0.00000    0.04552   -0.69392
 31 Mn    0.00000   -0.00543    0.17336
 32 Mn    0.00000   -0.10489   -0.22385
 33 O     0.08528    0.03728   -0.09101
 34 O    -0.08528    0.03728   -0.09101
 35 O     0.00000   -0.23768    0.23926
 36 O     0.00000   -0.04809   -0.12074
 37 Mn   -0.00000    0.07498   -0.01663
 38 Mn    0.00000    0.00964    0.03742
 39 O     0.00258    0.01993   -0.04028
 40 O    -0.00258    0.01993   -0.04028
 41 O     0.00000   -0.04585    0.02746
 42 O     0.00000   -0.02363   -0.08063
 43 Mn    0.00000   -0.05944    0.00605
 44 Mn    0.00000   -0.01819    0.34106
 45 O    -0.02561   -0.13970    0.15985
 46 O     0.02561   -0.13970    0.15985
 47 O     0.00000   -0.06221    0.06108
 48 O    -0.00000    0.00722    1.64886
 49 Mn    0.00000    0.00015   -2.41971
 50 Mn    0.00000   -0.00101    2.73378
 51 O    -0.91627    0.00189   -1.01313
 52 O     0.91627    0.00189   -1.01313
 53 O    -0.00000    0.00906    0.42497
 54 O     0.00000   -0.00561   -0.61212
 55 Mn    0.00000   -0.13803    0.18806
 56 Mn   -0.00000    0.05876    0.07186
 57 O     0.02308    0.04144    0.01400
 58 O    -0.02308    0.04144    0.01400
 59 O    -0.00000    0.03223    0.18806
 60 O    -0.00000    0.02618   -0.00487
 61 Mn    0.00000   -0.01187    0.02232
 62 Mn    0.00000   -0.13530   -0.02139
 63 O    -0.01137    0.00481   -0.07728
 64 O     0.01137    0.00481   -0.07728
 65 O     0.00000    0.00540    0.15001
 66 O     0.00000   -0.05804    0.03712
 67 Mn   -0.00000    0.14643    0.01151
 68 Mn    0.00000   -0.03266   -0.01392
 69 O    -0.00398    0.11693    0.03015
 70 O     0.00398    0.11693    0.03015
 71 O    -0.00000    0.04300   -0.02991
 72 N    -0.00000    0.01341    0.05937
 73 N     0.00000   -0.07222   -0.14453
 74 O     0.00000   -0.06338   -0.00019

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.430848   24.097230    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.618765   25.185763    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.343948   22.741130    ( 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  08:15:29  -3.06   +inf  -570.796175    3      1      
iter:   2  08:18:21  -1.81  -2.37  -623.347818    3      1      
iter:   3  08:21:12  -2.28  -1.40  -572.643153    3      1      
iter:   4  08:24:05  -2.66  -2.05  -570.737029    3      1      
iter:   5  08:26:56  -2.96  -2.50  -570.459669    3      1      
iter:   6  08:29:47  -3.29  -3.06  -570.440185    3      1      
iter:   7  08:32:38  -3.65  -3.44  -570.443180    3      1      
iter:   8  08:35:30  -3.97  -3.26  -570.437541    3      1      
iter:   9  08:38:22  -4.28  -3.61  -570.439472    2      1      
iter:  10  08:41:14  -4.33  -3.61  -570.450697    3      1      
iter:  11  08:44:05  -4.52  -3.18  -570.437480    3      1      
iter:  12  08:46:57  -4.89  -3.70  -570.439381    2      1      
iter:  13  08:49:49  -4.96  -3.59  -570.437631    2      1      
iter:  14  08:52:40  -5.09  -3.81  -570.437599    2      1      
iter:  15  08:55:32  -4.87  -3.92  -570.436334    2      1      
iter:  16  08:58:24  -5.37  -3.91  -570.437928    3      1      
iter:  17  09:01:16  -5.39  -3.72  -570.439276    2      1      
iter:  18  09:04:08  -5.60  -3.54  -570.437247    2      1      
iter:  19  09:07:00  -5.85  -3.74  -570.436857    2      1      
iter:  20  09:09:52  -6.17  -4.30  -570.436884    2      1      
iter:  21  09:12:44  -6.41  -4.17  -570.436838    2      1      
iter:  22  09:15:36  -6.21  -4.26  -570.436801    2      1      
iter:  23  09:18:28  -5.58  -3.99  -570.439727    3      1      
iter:  24  09:21:19  -5.72  -3.31  -570.437829    2      1      
iter:  25  09:24:11  -5.85  -3.80  -570.436843    2      1      
iter:  26  09:27:03  -6.18  -4.05  -570.436446    2      1      
iter:  27  09:29:55  -6.74  -4.16  -570.436570    2      1      
iter:  28  09:32:47  -7.11  -4.38  -570.436532    2      1      
iter:  29  09:35:37  -6.78  -4.56  -570.437194    2      1      
iter:  30  09:38:29  -6.72  -3.89  -570.436313    2      1      
iter:  31  09:41:21  -6.31  -4.14  -570.436592    2      1      
iter:  32  09:44:13  -6.33  -4.01  -570.436959    2      1      
iter:  33  09:47:06  -6.48  -4.21  -570.436385    2      1      
iter:  34  09:49:58  -6.88  -4.33  -570.436444    2      1      
iter:  35  09:52:50  -7.09  -4.44  -570.436279    2      1      
iter:  36  09:55:42  -7.32  -4.15  -570.436539    2      1      
iter:  37  09:58:34  -7.10  -4.53  -570.436553    2      1      
iter:  38  10:01:26  -7.28  -4.35  -570.436295    2      1      
iter:  39  10:04:18  -6.90  -4.57  -570.436730    2      1      
iter:  40  10:07:11  -6.72  -4.37  -570.436580    2      1      
iter:  41  10:10:02  -6.77  -4.21  -570.437034    2      1      
iter:  42  10:12:55  -7.06  -4.01  -570.436423    2      1      
iter:  43  10:15:47  -7.37  -4.55  -570.436384    2      1      
iter:  44  10:18:38  -8.24  -4.70  -570.436462    2      1      

Converged after 44 iterations.

Dipole moment: (-45.165525, -29.083076, -0.068662) |e|*Ang

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

Kinetic:       +346.538787
Potential:     -474.054432
External:        +0.000000
XC:            -469.777607
Entropy (-ST):   -2.909685
Local:          +28.311633
--------------------------
Free energy:   -571.891304
Extrapolated:  -570.436462

Fermi level: -6.10156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   330     -6.13951    0.13195
  0   331     -6.09695    0.10855
  0   332     -6.08353    0.10112
  0   333     -6.05898    0.08781

  1   330     -6.17958    0.30477
  1   331     -6.14736    0.27224
  1   332     -6.12827    0.25173
  1   333     -6.10321    0.22406



Forces in eV/Ang:
  0 O    -0.00000    0.00492    1.72990
  1 Mn    0.00000   -0.05709   -2.41640
  2 Mn   -0.00000    0.00227    2.76840
  3 O    -0.92211   -0.00189   -1.01400
  4 O     0.92211   -0.00189   -1.01400
  5 O     0.00000   -0.02794    0.29010
  6 O     0.00000   -0.03755   -0.69932
  7 Mn   -0.00000    0.13635    0.13437
  8 Mn   -0.00000    0.09452   -0.53778
  9 O     0.04385   -0.07251   -0.04319
 10 O    -0.04385   -0.07251   -0.04319
 11 O    -0.00000    0.22373    0.26917
 12 O     0.00000   -0.04543    0.06848
 13 Mn    0.00000   -0.01289   -0.04306
 14 Mn   -0.00000    0.05946   -0.01578
 15 O    -0.04193   -0.01614    0.05967
 16 O     0.04193   -0.01614    0.05967
 17 O     0.00000   -0.02182    0.04574
 18 O    -0.00000    0.07990    0.07603
 19 Mn    0.00000   -0.05060    0.15662
 20 Mn    0.00000   -0.01942   -0.44725
 21 O    -0.12871    0.12964    0.05965
 22 O     0.12871    0.12964    0.05965
 23 O     0.00000   -0.05682   -0.08596
 24 O     0.00000   -0.01450    1.68128
 25 Mn   -0.00000    0.04636   -2.53654
 26 Mn    0.00000   -0.00077    2.77188
 27 O    -0.91970   -0.00090   -1.01761
 28 O     0.91970   -0.00090   -1.01761
 29 O    -0.00000    0.02320    0.44482
 30 O    -0.00000    0.04575   -0.69385
 31 Mn    0.00000   -0.00544    0.17311
 32 Mn    0.00000   -0.10457   -0.22356
 33 O     0.08459    0.03726   -0.09066
 34 O    -0.08459    0.03726   -0.09066
 35 O     0.00000   -0.23764    0.23983
 36 O     0.00000   -0.04764   -0.12029
 37 Mn   -0.00000    0.07556   -0.01619
 38 Mn    0.00000    0.00969    0.03804
 39 O     0.00285    0.01988   -0.03969
 40 O    -0.00285    0.01988   -0.03969
 41 O     0.00000   -0.04491    0.02771
 42 O     0.00000   -0.02353   -0.08030
 43 Mn    0.00000   -0.05988    0.00946
 44 Mn    0.00000   -0.01783    0.33928
 45 O    -0.02668   -0.14106    0.16447
 46 O     0.02668   -0.14106    0.16447
 47 O     0.00000   -0.06238    0.06292
 48 O    -0.00000    0.00743    1.64872
 49 Mn   -0.00000    0.00102   -2.41852
 50 Mn    0.00000   -0.00074    2.73331
 51 O    -0.91596    0.00252   -1.01302
 52 O     0.91596    0.00252   -1.01302
 53 O    -0.00000    0.00919    0.42539
 54 O     0.00000   -0.00554   -0.61275
 55 Mn    0.00000   -0.13762    0.18797
 56 Mn   -0.00000    0.05872    0.07204
 57 O     0.02243    0.04164    0.01426
 58 O    -0.02243    0.04164    0.01426
 59 O    -0.00000    0.03223    0.18861
 60 O    -0.00000    0.02595   -0.00425
 61 Mn    0.00000   -0.01421    0.02285
 62 Mn    0.00000   -0.13514   -0.02072
 63 O    -0.01110    0.00520   -0.07684
 64 O     0.01110    0.00520   -0.07684
 65 O     0.00000    0.00535    0.15109
 66 O     0.00000   -0.05774    0.03720
 67 Mn   -0.00000    0.14613    0.01519
 68 Mn    0.00000   -0.03235   -0.01406
 69 O    -0.00346    0.11825    0.02962
 70 O     0.00346    0.11825    0.02962
 71 O    -0.00000    0.04352   -0.02604
 72 N    -0.00000    0.03672    0.01277
 73 N     0.00000   -0.07544   -0.05996
 74 O     0.00000   -0.05496    0.00604

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
                N                
            O                    
                NO               
          OMn  O   MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.422267   16.220596    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.085370   17.449015    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493103   17.622315    ( 0.0000,  0.0000,  0.0000)
  15 O      1.236450    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  16 O      5.040252    0.015458   17.537799    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.404443   18.826812    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.451149   19.473381    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.082581   20.909904    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.375345   20.545419    ( 0.0000,  0.0000,  0.0000)
  21 O      4.353331   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  22 O      1.923372   -0.045065   20.827091    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393941   21.891281    ( 0.0000,  0.0000,  0.0000)
  24 O      3.138351    4.251182   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Mn     3.138351    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  26 Mn    -0.000000    4.251182   11.255340    ( 0.0000,  0.0000,  0.0000)
  27 O      1.255340    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  28 O      5.021362    2.834121   11.255340    ( 0.0000,  0.0000,  0.0000)
  29 O      3.138351    4.251182   12.510681    ( 0.0000,  0.0000,  0.0000)
  30 O     -0.000000    4.251182   13.138351    ( 0.0000,  0.0000,  0.0000)
  31 Mn    -0.000000    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  32 Mn     3.138351    4.251182   14.393691    ( 0.0000,  0.0000,  0.0000)
  33 O      4.393691    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  34 O      1.883011    2.834121   14.393691    ( 0.0000,  0.0000,  0.0000)
  35 O     -0.000000    4.251182   15.649032    ( 0.0000,  0.0000,  0.0000)
  36 O      3.138351    4.246911   16.264706    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.829592   17.544025    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.159525   17.626569    ( 0.0000,  0.0000,  0.0000)
  39 O      1.306904    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969798    2.821448   17.551284    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.249045   18.746522    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206266   19.457229    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.813621   20.835491    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.267307   21.171918    ( 0.0000,  0.0000,  0.0000)
  45 O      4.308679    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  46 O      1.968023    2.824792   20.811879    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.275409   21.810048    ( 0.0000,  0.0000,  0.0000)
  48 O      3.138351    7.085303   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Mn     3.138351    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  50 Mn    -0.000000    7.085303   11.255340    ( 0.0000,  0.0000,  0.0000)
  51 O      1.255340    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  52 O      5.021362    5.668242   11.255340    ( 0.0000,  0.0000,  0.0000)
  53 O      3.138351    7.085303   12.510681    ( 0.0000,  0.0000,  0.0000)
  54 O     -0.000000    7.085303   13.138351    ( 0.0000,  0.0000,  0.0000)
  55 Mn    -0.000000    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  56 Mn     3.138351    7.085303   14.393691    ( 0.0000,  0.0000,  0.0000)
  57 O      4.393691    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  58 O      1.883011    5.668242   14.393691    ( 0.0000,  0.0000,  0.0000)
  59 O     -0.000000    7.085303   15.649032    ( 0.0000,  0.0000,  0.0000)
  60 O      3.138351    7.090699   16.302220    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.571613   17.528254    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.105774   17.562757    ( 0.0000,  0.0000,  0.0000)
  63 O      1.215367    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  64 O      5.061336    5.665491   17.562270    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.102665   18.696654    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.103983   19.497686    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.734065   20.827948    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.109190   20.414586    ( 0.0000,  0.0000,  0.0000)
  69 O      4.316781    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  70 O      1.959921    5.698908   20.747594    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.059966   22.048774    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    1.452802   24.103606    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.617148   25.196811    ( 0.0000,  0.0000,  0.0000)
  74 O      3.138351    4.346237   22.741416    ( 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  10:29:34  -2.68   +inf  -570.456843    3      1      
iter:   2  10:32:26  -2.78  -2.98  -574.097129    3      1      
iter:   3  10:35:18  -3.12  -1.89  -570.456944    3      1      
iter:   4  10:38:11  -3.51  -3.15  -570.437475    3      1      
iter:   5  10:41:04  -3.79  -3.46  -570.436687    3      1      
iter:   6  10:43:56  -3.99  -3.73  -570.436767    2      1      
iter:   7  10:46:48  -4.13  -3.83  -570.436989    3      1      
iter:   8  10:49:39  -4.10  -3.80  -570.482089    3      1      
iter:   9  10:52:31  -3.85  -2.81  -570.439143    2      1      
iter:  10  10:55:23  -4.43  -3.49  -570.438857    3      1      
iter:  11  10:58:14  -4.12  -3.41  -570.439471    3      1      
iter:  12  11:01:07  -4.70  -3.57  -570.440868    3      1      
iter:  13  11:03:58  -5.04  -3.34  -570.435374    3      1      
iter:  14  11:06:49  -5.19  -3.83  -570.439318    2      1      
iter:  15  11:09:42  -5.43  -3.48  -570.435729    2      1      
iter:  16  11:12:34  -5.53  -4.24  -570.435588    2      1      
iter:  17  11:15:26  -5.45  -4.14  -570.436394    2      1      
iter:  18  11:18:17  -5.28  -3.80  -570.437508    2      1      
iter:  19  11:21:08  -5.52  -3.82  -570.437458    3      1      
iter:  20  11:24:00  -5.46  -3.69  -570.438359    3      1      
iter:  21  11:26:50  -5.50  -3.34  -570.436221    2      1      
iter:  22  11:29:41  -6.10  -3.73  -570.435765    2      1      
iter:  23  11:32:33  -6.50  -4.31  -570.435792    2      1      
iter:  24  11:35:26  -6.64  -4.40  -570.435772    2      1      
iter:  25  11:38:18  -6.66  -4.50  -570.435606    2      1      
iter:  26  11:41:10  -6.52  -4.50  -570.436814    2      1      
iter:  27  11:44:02  -6.17  -3.84  -570.435954    2      1      
