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

User:   hao@node425.cluster
Date:   Wed Jun 30 08:17:07 2021
Arch:   x86_64
Pid:    15625
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: -857491.641883

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: 136.74 MiB
  Calculator: 1054.53 MiB
    Density: 75.87 MiB
      Arrays: 15.24 MiB
      Localized functions: 54.83 MiB
      Mixer: 5.80 MiB
    Hamiltonian: 13.57 MiB
      Arrays: 9.97 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.60 MiB
    Wavefunctions: 965.09 MiB
      Arrays psit_nG: 462.90 MiB
      Eigensolver: 493.01 MiB
      Projections: 1.65 MiB
      Projectors: 7.53 MiB

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

Number of atoms: 74
Number of atomic orbitals: 512
Number of bands in calculation: 399
Bands to converge: occupied states only
Number of valence electrons: 658

... initialized

Initializing position-dependent things.

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

                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn  O   MnO           
            O    Mn              
        OMn   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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.390018   23.651818    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.478264   23.643684    ( 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  08:21:06  +0.81   +inf  -623.233628    3      1      
iter:   2  08:24:03  +0.01  -1.08  -644.562135    3      1      
iter:   3  08:27:00  +0.45  -1.07  -1134.341273    3      1      
iter:   4  08:29:57  +0.50  -0.86  -1069.255832    36     1      
iter:   5  08:32:53  -0.49  -0.87  -842.387404    36     1      
iter:   6  08:35:50  -0.49  -1.03  -685.281618    37     1      
iter:   7  08:38:46  +0.11  -1.18  -760.960506    38     1      
iter:   8  08:41:43  +0.30  -1.05  -687.629764    36     1      
iter:   9  08:44:39  -0.91  -1.12  -596.604846    4      1      
iter:  10  08:47:36  -1.24  -1.31  -602.011865    36     1      
iter:  11  08:50:32  -0.66  -1.33  -651.714530    35     1      
iter:  12  08:53:28  -0.81  -1.22  -587.276968    38     1      
iter:  13  08:56:25  -0.68  -1.37  -585.822393    4      1      
iter:  14  08:59:21  -0.87  -1.41  -569.260556    4      1      
iter:  15  09:02:18  -1.09  -1.53  -609.126415    4      1      
iter:  16  09:05:15  -1.41  -1.35  -567.255682    37     1      
iter:  17  09:08:11  -2.08  -1.56  -564.796755    3      1      
iter:  18  09:11:08  -1.93  -1.62  -570.085401    4      1      
iter:  19  09:14:04  -2.18  -1.54  -566.465479    4      1      
iter:  20  09:17:00  -1.85  -1.62  -568.649881    36     1      
iter:  21  09:19:57  -1.78  -1.62  -573.199750    3      1      
iter:  22  09:22:53  -1.66  -1.64  -574.592005    37     1      
iter:  23  09:25:49  -1.76  -1.67  -568.638564    3      1      
iter:  24  09:28:46  -1.76  -1.74  -572.089446    37     1      
iter:  25  09:31:42  -2.10  -1.69  -566.902841    4      1      
iter:  26  09:34:39  -2.62  -1.78  -564.669964    3      1      
iter:  27  09:37:36  -2.40  -1.94  -566.825643    4      1      
iter:  28  09:40:33  -2.56  -1.80  -564.724020    4      1      
iter:  29  09:43:30  -3.08  -1.94  -564.573064    3      1      
iter:  30  09:46:25  -2.40  -1.96  -567.434536    4      1      
iter:  31  09:49:22  -2.22  -1.85  -566.125132    3      1      
iter:  32  09:52:18  -2.03  -1.89  -574.768647    3      1      
iter:  33  09:55:15  -2.22  -1.65  -566.274657    4      1      
iter:  34  09:58:12  -2.29  -1.90  -567.287629    37     1      
iter:  35  10:01:09  -2.48  -1.90  -564.883782    4      1      
iter:  36  10:04:05  -2.83  -2.04  -564.854165    3      1      
iter:  37  10:07:02  -3.05  -2.09  -564.921203    3      1      
iter:  38  10:09:59  -2.76  -2.08  -566.518718    4      1      
iter:  39  10:12:55  -2.45  -1.98  -568.395658    3      1      
iter:  40  10:15:51  -2.85  -1.85  -566.101148    3      1      
iter:  41  10:18:47  -2.43  -2.04  -566.057922    2      1      
iter:  42  10:21:43  -2.69  -2.05  -564.964234    3      1      
iter:  43  10:24:40  -2.90  -2.26  -565.144127    3      1      
iter:  44  10:27:37  -3.19  -2.23  -564.794545    4      1      
iter:  45  10:30:33  -2.78  -2.38  -565.940460    3      1      
iter:  46  10:33:29  -3.14  -2.10  -564.638165    2      1      
iter:  47  10:36:25  -3.26  -2.50  -564.824631    3      1      
iter:  48  10:39:21  -3.55  -2.36  -564.703540    2      1      
iter:  49  10:42:17  -3.71  -2.48  -564.636377    3      1      
iter:  50  10:45:14  -4.23  -2.51  -564.592388    3      1      
iter:  51  10:48:11  -3.69  -2.60  -564.887595    2      1      
iter:  52  10:51:07  -3.48  -2.40  -564.682939    3      1      
iter:  53  10:54:03  -3.78  -2.50  -564.660969    3      1      
iter:  54  10:56:59  -3.61  -2.57  -564.754426    3      1      
iter:  55  10:59:55  -3.50  -2.47  -564.857451    3      1      
iter:  56  11:02:51  -3.68  -2.42  -564.618095    3      1      
iter:  57  11:05:46  -4.24  -2.66  -564.645605    3      1      
iter:  58  11:08:43  -3.89  -2.64  -564.698475    2      1      
iter:  59  11:11:40  -4.04  -2.56  -564.616152    2      1      
iter:  60  11:14:36  -3.98  -2.76  -564.688601    3      1      
iter:  61  11:17:33  -3.87  -2.63  -564.729572    3      1      
iter:  62  11:20:30  -3.65  -2.57  -564.706157    3      1      
iter:  63  11:23:27  -4.16  -2.60  -564.642370    3      1      
iter:  64  11:26:24  -4.05  -2.74  -564.636987    3      1      
iter:  65  11:29:21  -4.49  -2.76  -564.601419    2      1      
iter:  66  11:32:18  -4.95  -2.92  -564.594112    3      1      
iter:  67  11:35:15  -5.02  -2.96  -564.608686    2      1      
iter:  68  11:38:11  -3.86  -2.93  -564.814587    3      1      
iter:  69  11:41:08  -3.87  -2.52  -564.611443    3      1      
iter:  70  11:44:05  -3.99  -2.89  -564.676557    2      1      
iter:  71  11:47:01  -4.24  -2.73  -564.604133    3      1      
iter:  72  11:49:57  -4.78  -2.95  -564.594882    3      1      
iter:  73  11:52:54  -5.70  -3.11  -564.593209    2      1      
iter:  74  11:55:50  -4.80  -3.13  -564.614630    3      1      
iter:  75  11:58:47  -4.69  -2.97  -564.600127    3      1      
iter:  76  12:01:43  -4.70  -3.08  -564.624331    3      1      
iter:  77  12:04:39  -4.42  -2.90  -564.623955    3      1      
iter:  78  12:07:35  -4.36  -2.96  -564.604329    3      1      
iter:  79  12:10:32  -4.76  -3.03  -564.598715    3      1      
iter:  80  12:13:28  -5.12  -3.22  -564.598847    3      1      
iter:  81  12:16:25  -5.24  -3.20  -564.596658    3      1      
iter:  82  12:19:21  -5.77  -3.27  -564.599417    2      1      
iter:  83  12:22:18  -5.14  -3.23  -564.600059    3      1      
iter:  84  12:25:15  -5.04  -3.15  -564.599962    3      1      
iter:  85  12:28:11  -4.89  -3.34  -564.596099    3      1      
iter:  86  12:31:08  -5.10  -3.30  -564.605790    3      1      
iter:  87  12:34:04  -5.02  -3.17  -564.596189    3      1      
iter:  88  12:37:00  -5.77  -3.31  -564.594586    3      1      
iter:  89  12:39:57  -5.96  -3.40  -564.595442    2      1      
iter:  90  12:42:53  -6.27  -3.49  -564.594305    2      1      
iter:  91  12:45:49  -5.67  -3.55  -564.597094    2      1      
iter:  92  12:48:45  -5.60  -3.47  -564.596156    2      1      
iter:  93  12:51:42  -5.10  -3.37  -564.603280    3      1      
iter:  94  12:54:38  -5.23  -3.23  -564.598548    3      1      
iter:  95  12:57:34  -5.63  -3.39  -564.594693    2      1      
iter:  96  13:00:31  -6.30  -3.59  -564.595118    2      1      
iter:  97  13:03:27  -6.66  -3.70  -564.594811    2      1      
iter:  98  13:06:23  -6.56  -3.71  -564.595827    2      1      
iter:  99  13:09:20  -5.92  -3.68  -564.595969    2      1      
iter: 100  13:12:17  -5.51  -3.51  -564.596124    3      1      
iter: 101  13:15:14  -5.49  -3.45  -564.598471    3      1      
iter: 102  13:18:11  -5.65  -3.53  -564.596140    3      1      
iter: 103  13:21:07  -5.97  -3.58  -564.595676    2      1      
iter: 104  13:24:04  -6.62  -3.80  -564.594846    2      1      
iter: 105  13:27:01  -7.16  -3.88  -564.595348    2      1      
iter: 106  13:29:58  -6.21  -3.86  -564.595583    2      1      
iter: 107  13:32:55  -6.10  -3.78  -564.594665    2      1      
iter: 108  13:35:52  -5.81  -3.72  -564.596450    3      1      
iter: 109  13:38:49  -5.87  -3.55  -564.595001    2      1      
iter: 110  13:41:46  -6.22  -3.91  -564.595824    2      1      
iter: 111  13:44:43  -6.98  -3.89  -564.595132    2      1      
iter: 112  13:47:40  -7.03  -4.03  -564.595236    2      1      
iter: 113  13:50:37  -7.04  -4.04  -564.595577    2      1      
iter: 114  13:53:33  -6.50  -3.98  -564.595745    2      1      
iter: 115  13:56:30  -6.51  -3.84  -564.595239    2      1      
iter: 116  13:59:27  -6.17  -4.05  -564.594489    2      1      
iter: 117  14:02:25  -6.45  -3.87  -564.595541    2      1      
iter: 118  14:05:17  -6.90  -4.02  -564.595318    2      1      
iter: 119  14:08:09  -7.43  -4.11  -564.595142    2      1      

Converged after 119 iterations.

Dipole moment: (-45.163473, -26.981497, 0.123477) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +345.248770
Potential:     -469.142250
External:        +0.000000
XC:            -467.134664
Entropy (-ST):   -2.955746
Local:          +27.910875
--------------------------
Free energy:   -566.073015
Extrapolated:  -564.595142

Fermi level: -5.90462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95519    0.13863
  0   328     -5.90636    0.11208
  0   329     -5.90218    0.10976
  0   330     -5.89410    0.10527

  1   327     -5.95832    0.28050
  1   328     -5.94350    0.26489
  1   329     -5.93898    0.26003
  1   330     -5.92191    0.24139



Forces in eV/Ang:
  0 O    -0.00000    0.00675    1.72249
  1 Mn    0.00000   -0.04443   -2.46539
  2 Mn   -0.00000    0.00016    2.76983
  3 O    -0.91907   -0.00164   -1.02049
  4 O     0.91907   -0.00164   -1.02049
  5 O     0.00000   -0.00415    0.35188
  6 O     0.00000   -0.03431   -0.70178
  7 Mn   -0.00000    0.16658    0.25001
  8 Mn   -0.00000    0.01629   -0.64801
  9 O     0.02650   -0.05181   -0.01688
 10 O    -0.02650   -0.05181   -0.01688
 11 O    -0.00000    0.18555    0.33395
 12 O    -0.00000    0.02623   -0.03012
 13 Mn    0.00000   -0.03757    0.00126
 14 Mn   -0.00000    0.01575    0.01842
 15 O    -0.00592    0.00152   -0.00229
 16 O     0.00592    0.00152   -0.00229
 17 O    -0.00000    0.03804    0.02728
 18 O    -0.00000    0.01342    0.00140
 19 Mn   -0.00000    0.02336    0.05393
 20 Mn    0.00000   -0.00855   -0.38538
 21 O    -0.02789    0.13404    0.12850
 22 O     0.02789    0.13404    0.12850
 23 O    -0.00000    0.01046   -0.03936
 24 O     0.00000   -0.01345    1.68591
 25 Mn   -0.00000    0.02725   -2.49674
 26 Mn    0.00000   -0.00131    2.76419
 27 O    -0.92361   -0.00053   -1.02093
 28 O     0.92361   -0.00053   -1.02093
 29 O    -0.00000    0.00869    0.40290
 30 O    -0.00000    0.04788   -0.69103
 31 Mn    0.00000   -0.01143    0.30070
 32 Mn    0.00000   -0.09083   -0.31153
 33 O     0.02702    0.01671   -0.04602
 34 O    -0.02702    0.01671   -0.04602
 35 O     0.00000   -0.27533    0.31997
 36 O     0.00000    0.00138    0.04751
 37 Mn   -0.00000    0.03523   -0.04783
 38 Mn   -0.00000    0.01263    0.01442
 39 O    -0.02717   -0.00698    0.01124
 40 O     0.02717   -0.00698    0.01124
 41 O     0.00000   -0.00762   -0.00977
 42 O     0.00000   -0.01937    0.00558
 43 Mn    0.00000   -0.02170    0.00808
 44 Mn   -0.00000    0.10954    0.08276
 45 O     0.00617   -0.17671   -0.09938
 46 O    -0.00617   -0.17671   -0.09938
 47 O    -0.00000    0.05979    0.03153
 48 O    -0.00000    0.01011    1.66309
 49 Mn   -0.00000    0.01121   -2.39660
 50 Mn   -0.00000    0.00110    2.74163
 51 O    -0.91848    0.00211   -1.01890
 52 O     0.91848    0.00211   -1.01890
 53 O    -0.00000    0.00659    0.46865
 54 O     0.00000   -0.01224   -0.63096
 55 Mn    0.00000   -0.15611    0.23906
 56 Mn   -0.00000    0.04046   -0.09104
 57 O    -0.02445    0.03550    0.04319
 58 O     0.02445    0.03550    0.04319
 59 O    -0.00000    0.07833    0.35233
 60 O     0.00000   -0.02766    0.03469
 61 Mn    0.00000   -0.00889   -0.04476
 62 Mn    0.00000   -0.00919   -0.00174
 63 O     0.00391   -0.00491    0.00816
 64 O    -0.00391   -0.00491    0.00816
 65 O    -0.00000    0.01182   -0.02966
 66 O    -0.00000    0.01661   -0.02006
 67 Mn    0.00000   -0.00231    0.03353
 68 Mn    0.00000   -0.07626    0.08413
 69 O     0.01290    0.00486   -0.02483
 70 O    -0.01290    0.00486   -0.02483
 71 O     0.00000   -0.01982   -0.07388
 72 N     0.00000   -2.36130    0.35604
 73 N    -0.00000    2.30751    0.33590

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn  O   MnO           
            O    Mn              
        OMn   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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.382284   23.652074    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.485155   23.644022    ( 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  15:10:44  -3.00   +inf  -564.850035    3      1      
iter:   2  15:13:42  -2.26  -2.50  -586.153703    37     1      
iter:   3  15:16:39  -2.49  -1.59  -565.753791    3      1      
iter:   4  15:19:35  -2.80  -2.18  -564.837490    3      1      
iter:   5  15:22:31  -3.31  -2.52  -564.658116    3      1      
iter:   6  15:25:28  -3.90  -2.91  -564.642629    3      1      
iter:   7  15:28:24  -4.21  -3.04  -564.629136    3      1      
iter:   8  15:31:20  -4.25  -3.21  -564.677019    3      1      
iter:   9  15:34:16  -4.37  -2.76  -564.623249    3      1      
iter:  10  15:37:13  -4.35  -3.49  -564.658642    3      1      
iter:  11  15:40:10  -4.39  -2.88  -564.639820    3      1      
iter:  12  15:43:07  -4.49  -2.99  -564.645808    3      1      
iter:  13  15:46:03  -4.37  -2.87  -564.628921    3      1      
iter:  14  15:49:00  -4.58  -3.27  -564.633699    2      1      
iter:  15  15:51:55  -4.93  -3.13  -564.624159    3      1      
iter:  16  15:54:52  -5.19  -3.28  -564.620814    3      1      
iter:  17  15:57:48  -5.33  -3.38  -564.621807    3      1      
iter:  18  16:00:44  -5.66  -3.33  -564.622084    2      1      
iter:  19  16:03:40  -5.34  -3.34  -564.624428    3      1      
iter:  20  16:06:37  -5.02  -3.35  -564.640674    3      1      
iter:  21  16:09:33  -4.95  -2.91  -564.618911    3      1      
iter:  22  16:12:29  -4.64  -3.59  -564.624805    3      1      
iter:  23  16:15:26  -4.70  -3.18  -564.621540    2      1      
iter:  24  16:18:22  -5.09  -3.37  -564.620166    3      1      
iter:  25  16:21:18  -5.21  -3.36  -564.617243    2      1      
iter:  26  16:24:14  -4.80  -3.32  -564.644029    3      1      
iter:  27  16:27:10  -4.80  -2.98  -564.623715    3      1      
iter:  28  16:30:06  -5.04  -3.22  -564.621021    2      1      
iter:  29  16:33:03  -5.26  -3.27  -564.619749    3      1      
iter:  30  16:35:59  -5.10  -3.33  -564.619820    3      1      
iter:  31  16:38:56  -5.12  -3.33  -564.618876    3      1      
iter:  32  16:41:52  -5.00  -3.40  -564.621613    3      1      
iter:  33  16:44:48  -4.51  -3.16  -564.661814    3      1      
iter:  34  16:47:44  -4.37  -2.87  -564.618598    3      1      
iter:  35  16:50:40  -5.15  -3.42  -564.615981    3      1      
iter:  36  16:53:36  -5.36  -3.51  -564.616085    3      1      
iter:  37  16:56:33  -5.97  -3.59  -564.615017    2      1      
iter:  38  16:59:29  -6.33  -3.55  -564.615267    2      1      
iter:  39  17:02:25  -5.40  -3.72  -564.614687    3      1      
iter:  40  17:05:21  -5.18  -3.67  -564.619339    3      1      
iter:  41  17:08:17  -5.17  -3.41  -564.617193    3      1      
iter:  42  17:11:13  -5.23  -3.46  -564.617961    2      1      
iter:  43  17:14:09  -5.23  -3.31  -564.618003    3      1      
iter:  44  17:17:06  -5.37  -3.58  -564.613946    3      1      
iter:  45  17:20:02  -5.57  -3.84  -564.614799    3      1      
iter:  46  17:22:58  -5.87  -3.52  -564.614270    2      1      
iter:  47  17:25:54  -5.42  -3.74  -564.617747    3      1      
iter:  48  17:28:50  -5.51  -3.47  -564.613836    3      1      
iter:  49  17:31:46  -5.93  -3.88  -564.613516    2      1      
iter:  50  17:34:42  -6.09  -3.64  -564.614412    2      1      
iter:  51  17:37:37  -5.86  -3.90  -564.615412    2      1      
iter:  52  17:40:33  -6.12  -3.75  -564.613826    2      1      
iter:  53  17:43:29  -5.97  -4.03  -564.613818    3      1      
iter:  54  17:46:25  -5.62  -3.85  -564.616381    3      1      
iter:  55  17:49:20  -5.72  -3.58  -564.614138    3      1      
iter:  56  17:52:16  -6.13  -3.96  -564.613545    2      1      
iter:  57  17:55:12  -6.09  -4.06  -564.615361    3      1      
iter:  58  17:58:08  -6.25  -3.73  -564.613601    2      1      
iter:  59  18:01:04  -6.85  -4.10  -564.613607    2      1      
iter:  60  18:03:59  -6.70  -4.29  -564.613655    2      1      
iter:  61  18:06:55  -6.47  -4.20  -564.613915    2      1      
iter:  62  18:09:51  -6.40  -4.00  -564.613764    3      1      
iter:  63  18:12:46  -6.37  -3.90  -564.613425    2      1      
iter:  64  18:15:42  -6.30  -3.97  -564.614673    2      1      
iter:  65  18:18:37  -6.54  -3.88  -564.613613    2      1      
iter:  66  18:21:33  -6.92  -4.30  -564.613847    2      1      
iter:  67  18:24:25  -7.03  -4.39  -564.613622    2      1      
iter:  68  18:27:17  -6.91  -4.25  -564.613968    2      1      
iter:  69  18:30:10  -6.87  -4.09  -564.613877    2      1      
iter:  70  18:33:03  -6.51  -4.30  -564.613329    2      1      
iter:  71  18:35:55  -6.57  -3.81  -564.613805    2      1      
iter:  72  18:38:48  -6.93  -4.32  -564.613505    2      1      
iter:  73  18:41:40  -7.29  -4.46  -564.613720    2      1      
iter:  74  18:44:33  -7.39  -4.44  -564.613567    2      1      
iter:  75  18:47:25  -7.54  -4.30  -564.613571    2      1      

Converged after 75 iterations.

Dipole moment: (-45.163888, -26.984337, 0.127332) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +342.336231
Potential:     -466.623040
External:        +0.000000
XC:            -466.690251
Entropy (-ST):   -2.955977
Local:          +27.841477
--------------------------
Free energy:   -566.091560
Extrapolated:  -564.613571

Fermi level: -5.90074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95140    0.13867
  0   328     -5.90233    0.11199
  0   329     -5.89819    0.10969
  0   330     -5.88996    0.10513

  1   327     -5.95406    0.28010
  1   328     -5.93951    0.26477
  1   329     -5.93533    0.26028
  1   330     -5.91821    0.24159



Forces in eV/Ang:
  0 O    -0.00000    0.00686    1.72459
  1 Mn    0.00000   -0.04404   -2.46140
  2 Mn   -0.00000    0.00029    2.77287
  3 O    -0.91858   -0.00147   -1.01790
  4 O     0.91858   -0.00147   -1.01790
  5 O     0.00000   -0.00406    0.35173
  6 O     0.00000   -0.03430   -0.70203
  7 Mn   -0.00000    0.16674    0.25000
  8 Mn   -0.00000    0.01653   -0.64739
  9 O     0.02706   -0.05169   -0.01684
 10 O    -0.02706   -0.05169   -0.01684
 11 O    -0.00000    0.18546    0.33415
 12 O    -0.00000    0.02628   -0.03029
 13 Mn    0.00000   -0.03716    0.00102
 14 Mn   -0.00000    0.01646    0.02000
 15 O    -0.00588    0.00164   -0.00228
 16 O     0.00588    0.00164   -0.00228
 17 O    -0.00000    0.03912    0.02681
 18 O    -0.00000    0.01353    0.00189
 19 Mn   -0.00000    0.02379    0.05792
 20 Mn    0.00000   -0.00739   -0.38203
 21 O    -0.02688    0.13442    0.12855
 22 O     0.02688    0.13442    0.12855
 23 O    -0.00000    0.01101   -0.03321
 24 O     0.00000   -0.01371    1.68810
 25 Mn   -0.00000    0.02706   -2.49311
 26 Mn    0.00000   -0.00160    2.76720
 27 O    -0.92310   -0.00062   -1.01832
 28 O     0.92310   -0.00062   -1.01832
 29 O    -0.00000    0.00852    0.40271
 30 O    -0.00000    0.04782   -0.69112
 31 Mn    0.00000   -0.01147    0.30078
 32 Mn    0.00000   -0.09112   -0.31114
 33 O     0.02752    0.01668   -0.04595
 34 O    -0.02752    0.01668   -0.04595
 35 O     0.00000   -0.27520    0.32018
 36 O     0.00000    0.00130    0.04765
 37 Mn   -0.00000    0.03484   -0.04872
 38 Mn   -0.00000    0.01191    0.01592
 39 O    -0.02689   -0.00690    0.01135
 40 O     0.02689   -0.00690    0.01135
 41 O     0.00000   -0.00849   -0.01036
 42 O     0.00000   -0.01943    0.00598
 43 Mn    0.00000   -0.02181    0.01618
 44 Mn   -0.00000    0.10740    0.08676
 45 O     0.00559   -0.17598   -0.09553
 46 O    -0.00559   -0.17598   -0.09553
 47 O    -0.00000    0.05919    0.03842
 48 O    -0.00000    0.01026    1.66546
 49 Mn   -0.00000    0.01101   -2.39217
 50 Mn   -0.00000    0.00126    2.74464
 51 O    -0.91798    0.00201   -1.01627
 52 O     0.91798    0.00201   -1.01627
 53 O    -0.00000    0.00666    0.46841
 54 O     0.00000   -0.01220   -0.63092
 55 Mn    0.00000   -0.15621    0.23902
 56 Mn   -0.00000    0.04054   -0.09070
 57 O    -0.02391    0.03542    0.04330
 58 O     0.02391    0.03542    0.04330
 59 O    -0.00000    0.07830    0.35233
 60 O     0.00000   -0.02767    0.03443
 61 Mn    0.00000   -0.00886   -0.04567
 62 Mn    0.00000   -0.00885   -0.00165
 63 O     0.00398   -0.00495    0.00813
 64 O    -0.00398   -0.00495    0.00813
 65 O    -0.00000    0.01192   -0.02897
 66 O    -0.00000    0.01649   -0.02047
 67 Mn    0.00000   -0.00256    0.03786
 68 Mn    0.00000   -0.07548    0.08174
 69 O     0.01367    0.00414   -0.02413
 70 O    -0.01367    0.00414   -0.02413
 71 O     0.00000   -0.01992   -0.07066
 72 N     0.00000   -0.23408    0.35722
 73 N    -0.00000    0.20504    0.37568

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn  O   MnO           
            O    Mn              
        OMn   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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.375117   23.654742    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.490991   23.646993    ( 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  20:52:27  -3.03   +inf  -565.667326    4      1      
iter:   2  20:55:24  -1.30  -2.17  -672.096811    35     1      
iter:   3  20:58:20  -2.00  -1.28  -575.361460    3      1      
iter:   4  21:01:17  -2.19  -1.76  -564.723769    3      1      
iter:   5  21:04:13  -2.58  -2.66  -564.798188    3      1      
iter:   6  21:07:09  -2.95  -2.56  -564.646893    3      1      
iter:   7  21:10:05  -3.34  -2.92  -564.636849    3      1      
iter:   8  21:13:01  -3.67  -3.06  -564.637974    2      1      
iter:   9  21:15:57  -3.86  -2.93  -564.628105    3      1      
iter:  10  21:18:54  -3.99  -3.12  -564.619295    3      1      
iter:  11  21:21:50  -4.16  -3.31  -564.625775    3      1      
iter:  12  21:24:46  -4.38  -3.05  -564.648691    3      1      
iter:  13  21:27:42  -4.46  -2.86  -564.618417    3      1      
iter:  14  21:30:38  -4.65  -3.22  -564.619232    3      1      
iter:  15  21:33:34  -4.80  -3.24  -564.617636    2      1      
iter:  16  21:36:30  -5.05  -3.14  -564.619112    3      1      
iter:  17  21:39:26  -4.98  -3.15  -564.619113    3      1      
iter:  18  21:42:23  -4.53  -3.19  -564.630587    3      1      
iter:  19  21:45:19  -4.44  -3.06  -564.617025    3      1      
iter:  20  21:48:14  -4.93  -3.19  -564.620742    3      1      
iter:  21  21:51:10  -5.09  -3.07  -564.614525    3      1      
iter:  22  21:54:07  -5.52  -3.30  -564.611352    3      1      
iter:  23  21:57:02  -6.02  -3.39  -564.611004    2      1      
iter:  24  21:59:59  -4.95  -3.37  -564.619060    2      1      
iter:  25  22:02:54  -4.79  -3.31  -564.612751    3      1      
iter:  26  22:05:50  -4.69  -3.42  -564.622632    3      1      
iter:  27  22:08:46  -4.83  -3.17  -564.614815    3      1      
iter:  28  22:11:42  -4.91  -3.14  -564.610605    3      1      
iter:  29  22:14:37  -5.15  -3.38  -564.611716    3      1      
iter:  30  22:17:33  -4.89  -3.46  -564.618916    3      1      
iter:  31  22:20:30  -5.43  -3.19  -564.610524    2      1      
iter:  32  22:23:26  -5.75  -3.33  -564.609600    2      1      
iter:  33  22:26:22  -5.86  -3.39  -564.609954    3      1      
iter:  34  22:29:17  -5.95  -3.53  -564.609821    2      1      
iter:  35  22:32:13  -5.73  -3.39  -564.610267    3      1      
iter:  36  22:35:09  -4.66  -3.37  -564.635030    2      1      
iter:  37  22:38:05  -4.60  -3.01  -564.610915    2      1      
iter:  38  22:41:01  -5.03  -3.55  -564.610414    3      1      
iter:  39  22:43:57  -5.26  -3.44  -564.610756    3      1      
iter:  40  22:46:53  -5.54  -3.25  -564.608171    3      1      
iter:  41  22:49:50  -6.10  -3.61  -564.607576    2      1      
iter:  42  22:52:46  -5.66  -3.64  -564.607032    3      1      
iter:  43  22:55:42  -5.23  -3.63  -564.609503    2      1      
iter:  44  22:58:38  -5.11  -3.52  -564.612890    2      1      
iter:  45  23:01:33  -5.27  -3.38  -564.609627    3      1      
iter:  46  23:04:29  -5.60  -3.55  -564.606619    2      1      
iter:  47  23:07:25  -5.96  -3.64  -564.606420    2      1      
iter:  48  23:10:20  -6.43  -4.06  -564.606480    2      1      
iter:  49  23:13:12  -6.23  -4.06  -564.606994    2      1      
iter:  50  23:16:04  -6.15  -3.93  -564.607174    2      1      
iter:  51  23:18:56  -6.35  -3.96  -564.606249    2      1      
iter:  52  23:21:48  -6.41  -4.00  -564.607000    2      1      
iter:  53  23:24:40  -6.29  -4.03  -564.606463    2      1      
iter:  54  23:27:32  -6.57  -4.00  -564.606388    2      1      
iter:  55  23:30:24  -6.63  -4.23  -564.606291    2      1      
iter:  56  23:33:17  -6.53  -4.10  -564.606319    2      1      
iter:  57  23:36:09  -6.38  -3.86  -564.607320    2      1      
iter:  58  23:39:00  -6.40  -3.90  -564.606784    2      1      
iter:  59  23:41:52  -6.45  -4.19  -564.606330    2      1      
iter:  60  23:44:44  -6.58  -4.27  -564.606589    2      1      
iter:  61  23:47:37  -6.78  -4.29  -564.606728    2      1      
iter:  62  23:50:29  -6.81  -4.19  -564.606832    2      1      
iter:  63  23:53:21  -6.76  -4.14  -564.606237    2      1      
iter:  64  23:56:15  -7.03  -3.98  -564.606345    2      1      
iter:  65  23:59:07  -7.12  -4.39  -564.606448    2      1      
iter:  66  00:02:00  -6.86  -4.35  -564.606429    2      1      
iter:  67  00:04:52  -6.90  -4.32  -564.606315    2      1      
iter:  68  00:07:44  -7.00  -4.25  -564.606272    2      1      
iter:  69  00:10:36  -6.77  -4.16  -564.607189    2      1      
iter:  70  00:13:29  -7.02  -3.99  -564.606468    2      1      
iter:  71  00:16:21  -7.59  -4.56  -564.606471    2      1      

Converged after 71 iterations.

Dipole moment: (-45.163869, -26.984637, 0.126108) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +340.235746
Potential:     -464.940646
External:        +0.000000
XC:            -466.264161
Entropy (-ST):   -2.955810
Local:          +27.840495
--------------------------
Free energy:   -566.084376
Extrapolated:  -564.606471

Fermi level: -5.90241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95299    0.13863
  0   328     -5.90421    0.11211
  0   329     -5.89985    0.10969
  0   330     -5.89174    0.10519

  1   327     -5.95573    0.28011
  1   328     -5.94132    0.26492
  1   329     -5.93697    0.26024
  1   330     -5.91975    0.24145



Forces in eV/Ang:
  0 O    -0.00000    0.00644    1.72445
  1 Mn    0.00000   -0.04487   -2.46435
  2 Mn    0.00000   -0.00023    2.77157
  3 O    -0.91889   -0.00205   -1.01795
  4 O     0.91889   -0.00205   -1.01795
  5 O     0.00000   -0.00427    0.35096
  6 O     0.00000   -0.03439   -0.70356
  7 Mn   -0.00000    0.16636    0.24969
  8 Mn   -0.00000    0.01621   -0.64752
  9 O     0.02710   -0.05178   -0.01699
 10 O    -0.02710   -0.05178   -0.01699
 11 O    -0.00000    0.18550    0.33409
 12 O    -0.00000    0.02638   -0.02998
 13 Mn    0.00000   -0.03837    0.00137
 14 Mn   -0.00000    0.01605    0.01988
 15 O    -0.00597    0.00208   -0.00170
 16 O     0.00597    0.00208   -0.00170
 17 O    -0.00000    0.03960    0.02716
 18 O    -0.00000    0.01379    0.00296
 19 Mn   -0.00000    0.02400    0.05831
 20 Mn    0.00000   -0.00640   -0.38112
 21 O    -0.02733    0.13456    0.12925
 22 O     0.02733    0.13456    0.12925
 23 O    -0.00000    0.01049   -0.03424
 24 O     0.00000   -0.01288    1.68788
 25 Mn   -0.00000    0.02743   -2.49513
 26 Mn    0.00000   -0.00066    2.76601
 27 O    -0.92337   -0.00032   -1.01839
 28 O     0.92337   -0.00032   -1.01839
 29 O    -0.00000    0.00894    0.40186
 30 O    -0.00000    0.04794   -0.69301
 31 Mn    0.00000   -0.01144    0.30024
 32 Mn    0.00000   -0.09085   -0.31134
 33 O     0.02749    0.01668   -0.04608
 34 O    -0.02749    0.01668   -0.04608
 35 O     0.00000   -0.27526    0.32016
 36 O     0.00000    0.00100    0.04769
 37 Mn   -0.00000    0.03506   -0.04873
 38 Mn   -0.00000    0.01285    0.01566
 39 O    -0.02691   -0.00705    0.01198
 40 O     0.02691   -0.00705    0.01198
 41 O     0.00000   -0.00909   -0.01036
 42 O     0.00000   -0.01968    0.00708
 43 Mn    0.00000   -0.02177    0.01711
 44 Mn   -0.00000    0.10583    0.08787
 45 O     0.00534   -0.17589   -0.09586
 46 O    -0.00534   -0.17589   -0.09586
 47 O    -0.00000    0.05962    0.03729
 48 O    -0.00000    0.00984    1.66513
 49 Mn   -0.00000    0.01148   -2.39598
 50 Mn   -0.00000    0.00085    2.74361
 51 O    -0.91828    0.00231   -1.01634
 52 O     0.91828    0.00231   -1.01634
 53 O    -0.00000    0.00645    0.46751
 54 O     0.00000   -0.01223   -0.63314
 55 Mn    0.00000   -0.15586    0.23869
 56 Mn   -0.00000    0.04064   -0.09087
 57 O    -0.02387    0.03550    0.04313
 58 O     0.02387    0.03550    0.04313
 59 O    -0.00000    0.07833    0.35229
 60 O     0.00000   -0.02746    0.03374
 61 Mn    0.00000   -0.00790   -0.04410
 62 Mn    0.00000   -0.00955   -0.00155
 63 O     0.00406   -0.00511    0.00860
 64 O    -0.00406   -0.00511    0.00860
 65 O    -0.00000    0.01204   -0.02802
 66 O    -0.00000    0.01654   -0.01959
 67 Mn    0.00000   -0.00283    0.03805
 68 Mn    0.00000   -0.07525    0.08128
 69 O     0.01315    0.00400   -0.02346
 70 O    -0.01315    0.00400   -0.02346
 71 O     0.00000   -0.01975   -0.07147
 72 N    -0.00000    1.57812    0.31443
 73 N     0.00000   -1.51806    0.35998

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn  O   MnO           
            O    Mn              
        OMn   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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.377338   23.653036    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.487874   23.645525    ( 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  02:44:06  -3.73   +inf  -564.909905    4      1      
iter:   2  02:47:02  -1.89  -2.41  -610.602051    3      1      
iter:   3  02:49:59  -2.36  -1.43  -566.048294    3      1      
iter:   4  02:52:57  -2.80  -2.13  -564.815683    3      1      
iter:   5  02:55:54  -3.12  -2.61  -564.640427    3      1      
iter:   6  02:58:50  -3.48  -3.02  -564.619234    3      1      
iter:   7  03:01:47  -3.89  -3.22  -564.617869    3      1      
iter:   8  03:04:43  -4.16  -3.51  -564.614934    3      1      
iter:   9  03:07:40  -4.33  -3.72  -564.614348    3      1      
iter:  10  03:10:36  -4.64  -3.62  -564.615316    2      1      
iter:  11  03:13:32  -4.86  -3.68  -564.614803    2      1      
iter:  12  03:16:29  -4.81  -3.75  -564.614321    2      1      
iter:  13  03:19:24  -5.07  -3.42  -564.620235    3      1      
iter:  14  03:22:21  -5.10  -3.29  -564.616339    2      1      
iter:  15  03:25:17  -5.32  -3.55  -564.617385    3      1      
iter:  16  03:28:12  -5.33  -3.42  -564.614380    3      1      
iter:  17  03:31:09  -5.67  -3.60  -564.613741    2      1      
iter:  18  03:34:05  -5.92  -3.72  -564.614482    2      1      
iter:  19  03:37:00  -4.59  -3.64  -564.690983    3      1      
iter:  20  03:39:58  -4.69  -2.69  -564.615017    3      1      
iter:  21  03:42:53  -5.34  -3.55  -564.613643    2      1      
iter:  22  03:45:49  -5.53  -3.65  -564.614043    2      1      
iter:  23  03:48:45  -5.53  -3.71  -564.615800    3      1      
iter:  24  03:51:41  -5.83  -3.58  -564.613713    3      1      
iter:  25  03:54:38  -4.79  -3.71  -564.653643    3      1      
iter:  26  03:57:34  -4.78  -2.82  -564.613448    2      1      
iter:  27  04:00:31  -5.57  -3.77  -564.613550    2      1      
iter:  28  04:03:26  -5.97  -3.73  -564.613213    2      1      
iter:  29  04:06:22  -6.09  -3.88  -564.612882    2      1      
iter:  30  04:09:18  -5.86  -3.79  -564.614557    3      1      
iter:  31  04:12:14  -5.41  -3.65  -564.612719    3      1      
iter:  32  04:15:10  -5.62  -3.47  -564.612488    2      1      
iter:  33  04:18:06  -5.92  -4.01  -564.612355    2      1      
iter:  34  04:21:02  -6.42  -4.09  -564.612684    2      1      
iter:  35  04:23:58  -6.93  -3.96  -564.612302    2      1      
iter:  36  04:26:55  -6.95  -4.21  -564.612238    2      1      
iter:  37  04:29:50  -6.78  -4.16  -564.612368    2      1      
iter:  38  04:32:46  -6.44  -4.10  -564.611697    2      1      
iter:  39  04:35:43  -6.41  -3.94  -564.611935    2      1      
iter:  40  04:38:38  -6.28  -4.51  -564.611741    2      1      
iter:  41  04:41:35  -6.56  -4.16  -564.611988    2      1      
iter:  42  04:44:31  -7.04  -4.38  -564.611949    2      1      
iter:  43  04:47:26  -7.40  -4.50  -564.611818    2      1      

Converged after 43 iterations.

Dipole moment: (-45.163933, -26.981666, 0.119664) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.082114
Potential:     -465.611650
External:        +0.000000
XC:            -466.449366
Entropy (-ST):   -2.955999
Local:          +27.845083
--------------------------
Free energy:   -566.089818
Extrapolated:  -564.611818

Fermi level: -5.90774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95852    0.13873
  0   328     -5.90923    0.11194
  0   329     -5.90520    0.10970
  0   330     -5.89697    0.10513

  1   327     -5.96110    0.28014
  1   328     -5.94646    0.26471
  1   329     -5.94231    0.26025
  1   330     -5.92515    0.24151



Forces in eV/Ang:
  0 O    -0.00000    0.00648    1.72549
  1 Mn    0.00000   -0.04484   -2.46228
  2 Mn    0.00000   -0.00013    2.77303
  3 O    -0.91782   -0.00190   -1.01796
  4 O     0.91782   -0.00190   -1.01796
  5 O     0.00000   -0.00427    0.35163
  6 O     0.00000   -0.03433   -0.70185
  7 Mn   -0.00000    0.16643    0.24997
  8 Mn   -0.00000    0.01622   -0.64735
  9 O     0.02702   -0.05181   -0.01673
 10 O    -0.02702   -0.05181   -0.01673
 11 O    -0.00000    0.18539    0.33453
 12 O    -0.00000    0.02622   -0.03016
 13 Mn    0.00000   -0.03682    0.00144
 14 Mn   -0.00000    0.01624    0.02042
 15 O    -0.00596    0.00135   -0.00231
 16 O     0.00596    0.00135   -0.00231
 17 O    -0.00000    0.03870    0.02685
 18 O    -0.00000    0.01279    0.00178
 19 Mn   -0.00000    0.02374    0.05345
 20 Mn    0.00000   -0.00821   -0.39452
 21 O    -0.02673    0.13362    0.12636
 22 O     0.02673    0.13362    0.12636
 23 O    -0.00000    0.00852   -0.04686
 24 O     0.00000   -0.01299    1.68892
 25 Mn   -0.00000    0.02740   -2.49319
 26 Mn    0.00000   -0.00078    2.76742
 27 O    -0.92236   -0.00042   -1.01841
 28 O     0.92236   -0.00042   -1.01841
 29 O    -0.00000    0.00887    0.40267
 30 O    -0.00000    0.04789   -0.69129
 31 Mn    0.00000   -0.01142    0.30065
 32 Mn    0.00000   -0.09073   -0.31106
 33 O     0.02745    0.01669   -0.04585
 34 O    -0.02745    0.01669   -0.04585
 35 O     0.00000   -0.27520    0.32057
 36 O     0.00000    0.00142    0.04801
 37 Mn   -0.00000    0.03460   -0.04831
 38 Mn   -0.00000    0.01179    0.01634
 39 O    -0.02714   -0.00694    0.01121
 40 O     0.02714   -0.00694    0.01121
 41 O     0.00000   -0.00802   -0.01087
 42 O     0.00000   -0.01872    0.00588
 43 Mn    0.00000   -0.02162    0.00609
 44 Mn   -0.00000    0.10742    0.07391
 45 O     0.01021   -0.17636   -0.10936
 46 O    -0.01021   -0.17636   -0.10936
 47 O    -0.00000    0.06183    0.02359
 48 O    -0.00000    0.00993    1.66611
 49 Mn   -0.00000    0.01146   -2.39373
 50 Mn   -0.00000    0.00087    2.74492
 51 O    -0.91722    0.00224   -1.01637
 52 O     0.91722    0.00224   -1.01637
 53 O    -0.00000    0.00654    0.46844
 54 O     0.00000   -0.01225   -0.63140
 55 Mn    0.00000   -0.15596    0.23906
 56 Mn   -0.00000    0.04044   -0.09061
 57 O    -0.02393    0.03552    0.04334
 58 O     0.02393    0.03552    0.04334
 59 O    -0.00000    0.07837    0.35272
 60 O     0.00000   -0.02770    0.03479
 61 Mn    0.00000   -0.00901   -0.04598
 62 Mn    0.00000   -0.00823   -0.00149
 63 O     0.00383   -0.00479    0.00817
 64 O    -0.00383   -0.00479    0.00817
 65 O    -0.00000    0.01186   -0.02967
 66 O    -0.00000    0.01656   -0.02022
 67 Mn    0.00000   -0.00263    0.03285
 68 Mn    0.00000   -0.07554    0.07685
 69 O     0.01398    0.00513   -0.02673
 70 O    -0.01398    0.00513   -0.02673
 71 O     0.00000   -0.01970   -0.07878
 72 N    -0.00000    0.88597    0.30343
 73 N     0.00000   -0.86046    0.34211

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn  O   MnO           
            O    Mn              
        OMn   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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.381853   23.649319    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.481023   23.642486    ( 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  06:19:12  -3.13   +inf  -565.092476    4      1      
iter:   2  06:22:09  -1.75  -2.37  -603.912409    36     1      
iter:   3  06:25:07  -2.24  -1.46  -567.686201    3      1      
iter:   4  06:28:04  -2.59  -1.93  -565.323003    4      1      
iter:   5  06:31:00  -2.94  -2.31  -564.661712    3      1      
iter:   6  06:33:56  -3.39  -2.92  -564.648725    3      1      
iter:   7  06:36:51  -3.87  -2.89  -564.627869    3      1      
iter:   8  06:39:48  -4.12  -3.24  -564.622407    3      1      
iter:   9  06:42:44  -4.36  -3.35  -564.627508    3      1      
iter:  10  06:45:40  -4.54  -3.21  -564.617821    3      1      
iter:  11  06:48:36  -4.61  -3.50  -564.633871    2      1      
iter:  12  06:51:33  -4.60  -3.09  -564.622497    3      1      
iter:  13  06:54:29  -4.71  -3.18  -564.636067    3      1      
iter:  14  06:57:26  -4.79  -3.00  -564.623398    2      1      
iter:  15  07:00:22  -5.03  -3.26  -564.617814    3      1      
iter:  16  07:03:18  -5.34  -3.48  -564.622588    3      1      
iter:  17  07:06:14  -5.64  -3.24  -564.618865    2      1      
iter:  18  07:09:10  -5.50  -3.35  -564.625846    2      1      
iter:  19  07:12:06  -4.81  -3.16  -564.627044    3      1      
iter:  20  07:15:03  -4.76  -3.09  -564.618654    3      1      
iter:  21  07:17:59  -4.98  -3.35  -564.622102    3      1      
iter:  22  07:20:54  -5.08  -3.21  -564.616587    3      1      
iter:  23  07:23:50  -5.33  -3.43  -564.618863    2      1      
iter:  24  07:26:46  -5.52  -3.36  -564.615816    3      1      
iter:  25  07:29:42  -5.13  -3.49  -564.613650    2      1      
iter:  26  07:32:38  -4.94  -3.47  -564.618024    2      1      
iter:  27  07:35:33  -5.18  -3.49  -564.619593    3      1      
iter:  28  07:38:29  -5.05  -3.29  -564.613140    3      1      
iter:  29  07:41:25  -5.03  -3.56  -564.618176    3      1      
iter:  30  07:44:21  -4.79  -3.31  -564.630944    3      1      
iter:  31  07:47:17  -4.76  -3.10  -564.611791    3      1      
iter:  32  07:50:13  -5.25  -3.66  -564.612624    2      1      
iter:  33  07:53:09  -4.74  -3.62  -564.626957    2      1      
iter:  34  07:56:04  -4.99  -3.08  -564.611701    3      1      
iter:  35  07:59:00  -5.57  -3.80  -564.610993    2      1      
iter:  36  08:01:56  -5.82  -3.92  -564.610805    2      1      
iter:  37  08:04:51  -6.21  -3.86  -564.611391    2      1      
iter:  38  08:07:47  -6.40  -3.90  -564.610811    2      1      
iter:  39  08:10:43  -6.17  -4.17  -564.611322    2      1      
iter:  40  08:13:38  -5.91  -3.90  -564.611215    3      1      
iter:  41  08:16:34  -5.94  -3.60  -564.610918    3      1      
iter:  42  08:19:30  -5.76  -4.14  -564.612011    2      1      
iter:  43  08:22:26  -5.85  -3.69  -564.610322    2      1      
iter:  44  08:25:22  -6.24  -3.83  -564.610951    2      1      
iter:  45  08:28:18  -6.73  -4.09  -564.610612    2      1      
iter:  46  08:31:13  -6.65  -4.37  -564.611214    2      1      
iter:  47  08:34:11  -6.75  -4.00  -564.610664    2      1      
iter:  48  08:37:08  -6.53  -4.34  -564.610718    2      1      
iter:  49  08:40:05  -6.40  -4.09  -564.611397    2      1      
iter:  50  08:43:02  -6.18  -3.94  -564.610482    2      1      
iter:  51  08:45:58  -6.49  -3.78  -564.610816    2      1      
iter:  52  08:48:54  -6.77  -4.40  -564.610377    2      1      
iter:  53  08:51:51  -7.14  -4.23  -564.610604    2      1      
iter:  54  08:54:44  -7.39  -4.56  -564.610601    2      1      
iter:  55  08:57:35  -7.15  -4.54  -564.610483    2      1      
iter:  56  09:00:27  -6.84  -4.29  -564.611281    2      1      
iter:  57  09:03:20  -7.02  -3.97  -564.610507    2      1      
iter:  58  09:06:11  -7.21  -4.54  -564.610766    2      1      
iter:  59  09:09:03  -7.19  -4.48  -564.610570    2      1      
iter:  60  09:11:55  -7.51  -4.46  -564.610576    2      1      

Converged after 60 iterations.

Dipole moment: (-45.163895, -26.981255, 0.120227) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +342.931333
Potential:     -467.086008
External:        +0.000000
XC:            -466.826366
Entropy (-ST):   -2.955876
Local:          +27.848402
--------------------------
Free energy:   -566.088514
Extrapolated:  -564.610576

Fermi level: -5.90739

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95790    0.13859
  0   328     -5.90911    0.11207
  0   329     -5.90494    0.10975
  0   330     -5.89684    0.10525

  1   327     -5.96102    0.28043
  1   328     -5.94628    0.26489
  1   329     -5.94191    0.26020
  1   330     -5.92481    0.24152



Forces in eV/Ang:
  0 O    -0.00000    0.00654    1.72485
  1 Mn    0.00000   -0.04469   -2.46321
  2 Mn    0.00000   -0.00008    2.77336
  3 O    -0.91887   -0.00186   -1.01851
  4 O     0.91887   -0.00186   -1.01851
  5 O     0.00000   -0.00428    0.35145
  6 O     0.00000   -0.03436   -0.70281
  7 Mn   -0.00000    0.16620    0.25000
  8 Mn   -0.00000    0.01605   -0.64770
  9 O     0.02721   -0.05206   -0.01689
 10 O    -0.02721   -0.05206   -0.01689
 11 O    -0.00000    0.18535    0.33428
 12 O    -0.00000    0.02626   -0.03024
 13 Mn    0.00000   -0.03759    0.00127
 14 Mn   -0.00000    0.01610    0.01957
 15 O    -0.00611    0.00167   -0.00259
 16 O     0.00611    0.00167   -0.00259
 17 O    -0.00000    0.03836    0.02721
 18 O    -0.00000    0.01284    0.00187
 19 Mn   -0.00000    0.02340    0.05306
 20 Mn    0.00000   -0.00866   -0.39447
 21 O    -0.02678    0.13412    0.12747
 22 O     0.02678    0.13412    0.12747
 23 O    -0.00000    0.00963   -0.04430
 24 O     0.00000   -0.01310    1.68828
 25 Mn   -0.00000    0.02734   -2.49429
 26 Mn    0.00000   -0.00095    2.76777
 27 O    -0.92344   -0.00044   -1.01898
 28 O     0.92344   -0.00044   -1.01898
 29 O    -0.00000    0.00893    0.40247
 30 O    -0.00000    0.04795   -0.69208
 31 Mn    0.00000   -0.01126    0.30064
 32 Mn    0.00000   -0.09037   -0.31147
 33 O     0.02763    0.01682   -0.04600
 34 O    -0.02763    0.01682   -0.04600
 35 O     0.00000   -0.27503    0.32031
 36 O     0.00000    0.00126    0.04776
 37 Mn   -0.00000    0.03486   -0.04827
 38 Mn   -0.00000    0.01239    0.01547
 39 O    -0.02708   -0.00695    0.01094
 40 O     0.02708   -0.00695    0.01094
 41 O     0.00000   -0.00789   -0.01079
 42 O     0.00000   -0.01873    0.00596
 43 Mn    0.00000   -0.02164    0.00529
 44 Mn   -0.00000    0.10822    0.07361
 45 O     0.00968   -0.17640   -0.10676
 46 O    -0.00968   -0.17640   -0.10676
 47 O    -0.00000    0.06062    0.02615
 48 O    -0.00000    0.00998    1.66551
 49 Mn   -0.00000    0.01137   -2.39452
 50 Mn   -0.00000    0.00099    2.74533
 51 O    -0.91823    0.00224   -1.01686
 52 O     0.91823    0.00224   -1.01686
 53 O    -0.00000    0.00650    0.46831
 54 O     0.00000   -0.01227   -0.63206
 55 Mn    0.00000   -0.15590    0.23909
 56 Mn   -0.00000    0.04025   -0.09115
 57 O    -0.02372    0.03564    0.04323
 58 O     0.02372    0.03564    0.04323
 59 O    -0.00000    0.07826    0.35266
 60 O     0.00000   -0.02751    0.03465
 61 Mn    0.00000   -0.00854   -0.04514
 62 Mn    0.00000   -0.00910   -0.00208
 63 O     0.00379   -0.00491    0.00780
 64 O    -0.00379   -0.00491    0.00780
 65 O    -0.00000    0.01188   -0.03038
 66 O    -0.00000    0.01664   -0.02062
 67 Mn    0.00000   -0.00239    0.03235
 68 Mn    0.00000   -0.07571    0.07924
 69 O     0.01390    0.00461   -0.02551
 70 O    -0.01390    0.00461   -0.02551
 71 O     0.00000   -0.01966   -0.07705
 72 N     0.00000   -0.73334    0.31929
 73 N    -0.00000    0.66968    0.33865

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn  O   MnO           
            O    Mn              
        OMn   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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.378117   23.651021    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.484214   23.644363    ( 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  09:18:13  -3.64   +inf  -564.643051    3      1      
iter:   2  09:21:09  -3.46  -2.97  -565.040791    4      1      
iter:   3  09:24:05  -3.47  -2.40  -565.163738    3      1      
iter:   4  09:27:02  -3.92  -2.29  -564.648607    2      1      
iter:   5  09:29:59  -4.31  -2.93  -564.630977    3      1      
iter:   6  09:32:56  -4.59  -3.16  -564.616779    3      1      
iter:   7  09:35:53  -4.91  -3.66  -564.616395    3      1      
iter:   8  09:38:50  -5.14  -3.67  -564.616628    3      1      
iter:   9  09:41:47  -5.43  -3.59  -564.618885    2      1      
iter:  10  09:44:42  -5.21  -3.48  -564.618180    3      1      
iter:  11  09:47:38  -5.05  -3.37  -564.618676    3      1      
iter:  12  09:50:35  -5.32  -3.23  -564.617302    2      1      
iter:  13  09:53:31  -5.25  -3.58  -564.618314    3      1      
iter:  14  09:56:26  -5.58  -3.38  -564.614936    3      1      
iter:  15  09:59:22  -5.93  -3.72  -564.615439    2      1      
iter:  16  10:02:17  -5.92  -3.46  -564.616128    3      1      
iter:  17  10:05:13  -5.32  -3.51  -564.620185    3      1      
iter:  18  10:08:10  -5.31  -3.38  -564.614528    3      1      
iter:  19  10:11:05  -5.27  -3.59  -564.614592    2      1      
iter:  20  10:14:01  -5.47  -3.67  -564.616136    3      1      
iter:  21  10:16:58  -5.71  -3.43  -564.615655    2      1      
iter:  22  10:19:53  -6.18  -3.63  -564.614147    2      1      
iter:  23  10:22:48  -5.81  -3.81  -564.615222    3      1      
iter:  24  10:25:44  -5.49  -3.50  -564.617297    3      1      
iter:  25  10:28:39  -5.35  -3.64  -564.614909    3      1      
iter:  26  10:31:35  -5.07  -3.48  -564.622457    3      1      
iter:  27  10:34:31  -5.22  -3.29  -564.615555    2      1      
iter:  28  10:37:26  -5.49  -3.41  -564.614658    3      1      
iter:  29  10:40:22  -6.20  -3.80  -564.614046    2      1      
iter:  30  10:43:18  -6.49  -3.96  -564.613696    2      1      
iter:  31  10:46:14  -6.38  -3.92  -564.614504    2      1      
iter:  32  10:49:10  -5.91  -3.97  -564.614820    3      1      
iter:  33  10:52:06  -5.58  -3.48  -564.616454    3      1      
iter:  34  10:55:01  -5.35  -3.51  -564.614351    3      1      
iter:  35  10:57:56  -5.52  -3.55  -564.613612    3      1      
iter:  36  11:00:51  -6.18  -3.94  -564.613954    2      1      
iter:  37  11:03:47  -6.64  -3.99  -564.613491    2      1      
iter:  38  11:06:42  -6.75  -3.90  -564.613872    2      1      
iter:  39  11:09:38  -6.56  -4.18  -564.613519    2      1      
iter:  40  11:12:33  -6.20  -3.97  -564.613498    3      1      
iter:  41  11:15:28  -5.89  -4.03  -564.614051    2      1      
iter:  42  11:18:25  -5.85  -3.82  -564.613394    2      1      
iter:  43  11:21:20  -5.80  -4.09  -564.615402    2      1      
iter:  44  11:24:15  -6.04  -3.67  -564.613180    2      1      
iter:  45  11:27:08  -6.53  -3.79  -564.613517    2      1      
iter:  46  11:29:59  -6.91  -4.15  -564.613232    2      1      
iter:  47  11:32:50  -6.94  -4.29  -564.613340    2      1      
iter:  48  11:35:42  -6.88  -4.25  -564.613344    2      1      
iter:  49  11:38:33  -6.91  -4.30  -564.613314    2      1      
iter:  50  11:41:24  -5.97  -4.29  -564.619374    2      1      
iter:  51  11:44:17  -6.01  -3.39  -564.613175    2      1      
iter:  52  11:47:08  -6.54  -4.07  -564.613294    2      1      
iter:  53  11:50:00  -7.18  -4.31  -564.613371    2      1      
iter:  54  11:52:52  -7.34  -4.55  -564.613261    2      1      
iter:  55  11:55:44  -7.57  -4.44  -564.613331    2      1      

Converged after 55 iterations.

Dipole moment: (-45.163884, -26.984470, 0.127163) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.762389
Potential:     -466.156774
External:        +0.000000
XC:            -466.583481
Entropy (-ST):   -2.955899
Local:          +27.842484
--------------------------
Free energy:   -566.091281
Extrapolated:  -564.613331

Fermi level: -5.90100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95178    0.13873
  0   328     -5.90260    0.11200
  0   329     -5.89834    0.10963
  0   330     -5.89004    0.10503

  1   327     -5.95402    0.27979
  1   328     -5.93976    0.26475
  1   329     -5.93574    0.26043
  1   330     -5.91844    0.24155



Forces in eV/Ang:
  0 O    -0.00000    0.00648    1.72384
  1 Mn    0.00000   -0.04443   -2.46272
  2 Mn   -0.00000    0.00009    2.77244
  3 O    -0.91851   -0.00181   -1.01827
  4 O     0.91851   -0.00181   -1.01827
  5 O     0.00000   -0.00415    0.35173
  6 O     0.00000   -0.03434   -0.70245
  7 Mn   -0.00000    0.16701    0.24981
  8 Mn   -0.00000    0.01701   -0.64741
  9 O     0.02695   -0.05127   -0.01685
 10 O    -0.02695   -0.05127   -0.01685
 11 O    -0.00000    0.18568    0.33444
 12 O    -0.00000    0.02645   -0.02997
 13 Mn    0.00000   -0.03740    0.00125
 14 Mn   -0.00000    0.01683    0.02051
 15 O    -0.00553    0.00222   -0.00161
 16 O     0.00553    0.00222   -0.00161
 17 O    -0.00000    0.03931    0.02746
 18 O    -0.00000    0.01359    0.00230
 19 Mn   -0.00000    0.02431    0.06085
 20 Mn    0.00000   -0.00804   -0.38388
 21 O    -0.02741    0.13453    0.13129
 22 O     0.02741    0.13453    0.13129
 23 O    -0.00000    0.01148   -0.03151
 24 O     0.00000   -0.01328    1.68738
 25 Mn   -0.00000    0.02710   -2.49369
 26 Mn    0.00000   -0.00115    2.76683
 27 O    -0.92306   -0.00044   -1.01867
 28 O     0.92306   -0.00044   -1.01867
 29 O    -0.00000    0.00861    0.40258
 30 O    -0.00000    0.04786   -0.69181
 31 Mn    0.00000   -0.01156    0.30061
 32 Mn    0.00000   -0.09181   -0.31114
 33 O     0.02742    0.01655   -0.04589
 34 O    -0.02742    0.01655   -0.04589
 35 O     0.00000   -0.27548    0.32055
 36 O     0.00000    0.00113    0.04804
 37 Mn   -0.00000    0.03485   -0.04864
 38 Mn   -0.00000    0.01184    0.01645
 39 O    -0.02645   -0.00686    0.01185
 40 O     0.02645   -0.00686    0.01185
 41 O     0.00000   -0.00867   -0.00954
 42 O     0.00000   -0.01949    0.00627
 43 Mn    0.00000   -0.02181    0.01845
 44 Mn   -0.00000    0.10726    0.08464
 45 O     0.00482   -0.17536   -0.09202
 46 O    -0.00482   -0.17536   -0.09202
 47 O    -0.00000    0.05886    0.04015
 48 O    -0.00000    0.01021    1.66464
 49 Mn   -0.00000    0.01136   -2.39360
 50 Mn   -0.00000    0.00101    2.74432
 51 O    -0.91797    0.00219   -1.01669
 52 O     0.91797    0.00219   -1.01669
 53 O    -0.00000    0.00666    0.46807
 54 O     0.00000   -0.01219   -0.63190
 55 Mn    0.00000   -0.15638    0.23885
 56 Mn   -0.00000    0.04080   -0.09067
 57 O    -0.02402    0.03512    0.04329
 58 O     0.02402    0.03512    0.04329
 59 O    -0.00000    0.07834    0.35267
 60 O     0.00000   -0.02767    0.03468
 61 Mn    0.00000   -0.00886   -0.04545
 62 Mn    0.00000   -0.00948   -0.00121
 63 O     0.00448   -0.00537    0.00881
 64 O    -0.00448   -0.00537    0.00881
 65 O    -0.00000    0.01191   -0.02775
 66 O    -0.00000    0.01638   -0.01986
 67 Mn    0.00000   -0.00298    0.04108
 68 Mn    0.00000   -0.07508    0.08152
 69 O     0.01286    0.00359   -0.02107
 70 O    -0.01286    0.00359   -0.02107
 71 O     0.00000   -0.02009   -0.06864
 72 N    -0.00000    0.22899    0.34833
 73 N     0.00000   -0.24417    0.37843

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn  O   MnO           
            O    Mn              
        OMn   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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.374773   23.652072    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.485767   23.645910    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:02:02  -3.64   +inf  -565.172401    3      1      
iter:   2  12:04:59  -1.69  -2.31  -629.517910    33     1      
iter:   3  12:07:56  -2.17  -1.39  -568.254645    4      1      
iter:   4  12:10:53  -2.54  -1.96  -564.768295    4      1      
iter:   5  12:13:49  -2.95  -2.58  -564.731692    3      1      
iter:   6  12:16:45  -3.21  -2.69  -564.635256    3      1      
iter:   7  12:19:41  -3.71  -3.03  -564.617044    3      1      
iter:   8  12:22:38  -3.98  -3.38  -564.616193    2      1      
iter:   9  12:25:34  -4.13  -3.40  -564.614779    2      1      
iter:  10  12:28:30  -4.44  -3.56  -564.618604    3      1      
iter:  11  12:31:27  -4.55  -3.30  -564.613293    3      1      
iter:  12  12:34:23  -4.74  -3.63  -564.613965    3      1      
iter:  13  12:37:19  -4.95  -3.61  -564.621346    3      1      
iter:  14  12:40:15  -4.80  -3.11  -564.614655    3      1      
iter:  15  12:43:12  -5.20  -3.51  -564.612517    2      1      
iter:  16  12:46:07  -5.05  -3.48  -564.614106    3      1      
iter:  17  12:49:02  -5.31  -3.54  -564.611971    3      1      
iter:  18  12:51:58  -5.81  -3.77  -564.611616    2      1      
iter:  19  12:54:54  -5.52  -3.69  -564.615135    2      1      
iter:  20  12:57:50  -5.55  -3.52  -564.611387    2      1      
iter:  21  13:00:47  -5.50  -3.93  -564.614108    2      1      
iter:  22  13:03:44  -5.51  -3.63  -564.612046    2      1      
iter:  23  13:06:40  -5.85  -3.75  -564.611616    3      1      
iter:  24  13:09:36  -6.48  -3.70  -564.611396    2      1      
iter:  25  13:12:32  -6.52  -3.97  -564.611413    2      1      
iter:  26  13:15:28  -6.61  -3.89  -564.611438    2      1      
iter:  27  13:18:24  -6.27  -3.89  -564.610948    2      1      
iter:  28  13:21:20  -6.05  -3.78  -564.611968    3      1      
iter:  29  13:24:15  -5.23  -3.88  -564.624656    3      1      
iter:  30  13:27:11  -5.31  -3.17  -564.611479    3      1      
iter:  31  13:30:07  -5.97  -3.81  -564.611257    2      1      
iter:  32  13:33:02  -6.39  -3.96  -564.611193    2      1      
iter:  33  13:35:58  -6.76  -4.06  -564.611391    2      1      
iter:  34  13:38:55  -6.80  -4.13  -564.611059    2      1      
iter:  35  13:41:52  -6.45  -4.01  -564.611187    3      1      
iter:  36  13:44:48  -5.53  -4.17  -564.620286    2      1      
iter:  37  13:47:45  -5.68  -3.25  -564.611196    2      1      
iter:  38  13:50:42  -6.31  -4.38  -564.611327    2      1      
iter:  39  13:53:38  -6.78  -4.43  -564.611057    2      1      
iter:  40  13:56:34  -7.05  -4.41  -564.611257    2      1      
iter:  41  13:59:30  -7.36  -4.57  -564.611279    2      1      
iter:  42  14:02:26  -7.26  -4.68  -564.611392    2      1      
iter:  43  14:05:23  -7.29  -4.39  -564.611190    2      1      
iter:  44  14:08:19  -7.41  -4.58  -564.611147    2      1      

Converged after 44 iterations.

Dipole moment: (-45.163887, -26.983728, 0.123772) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.001462
Potential:     -465.551281
External:        +0.000000
XC:            -466.425985
Entropy (-ST):   -2.956083
Local:          +27.842698
--------------------------
Free energy:   -566.089189
Extrapolated:  -564.611147

Fermi level: -5.90405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95482    0.13872
  0   328     -5.90570    0.11203
  0   329     -5.90135    0.10961
  0   330     -5.89300    0.10498

  1   327     -5.95682    0.27954
  1   328     -5.94284    0.26479
  1   329     -5.93890    0.26056
  1   330     -5.92159    0.24166



Forces in eV/Ang:
  0 O    -0.00000    0.00726    1.72520
  1 Mn    0.00000   -0.04375   -2.46028
  2 Mn   -0.00000    0.00056    2.77225
  3 O    -0.91909   -0.00121   -1.01774
  4 O     0.91909   -0.00121   -1.01774
  5 O     0.00000   -0.00385    0.35150
  6 O     0.00000   -0.03437   -0.70285
  7 Mn   -0.00000    0.16631    0.24998
  8 Mn   -0.00000    0.01579   -0.64719
  9 O     0.02736   -0.05191   -0.01676
 10 O    -0.02736   -0.05191   -0.01676
 11 O    -0.00000    0.18521    0.33400
 12 O    -0.00000    0.02625   -0.02990
 13 Mn    0.00000   -0.03796    0.00153
 14 Mn   -0.00000    0.01550    0.02089
 15 O    -0.00607    0.00132   -0.00133
 16 O     0.00607    0.00132   -0.00133
 17 O    -0.00000    0.03909    0.02865
 18 O    -0.00000    0.01353    0.00251
 19 Mn   -0.00000    0.02453    0.06131
 20 Mn    0.00000   -0.00834   -0.38624
 21 O    -0.02779    0.13401    0.13067
 22 O     0.02779    0.13401    0.13067
 23 O    -0.00000    0.00993   -0.03634
 24 O     0.00000   -0.01402    1.68878
 25 Mn   -0.00000    0.02714   -2.49274
 26 Mn    0.00000   -0.00172    2.76659
 27 O    -0.92360   -0.00053   -1.01822
 28 O     0.92360   -0.00053   -1.01822
 29 O    -0.00000    0.00837    0.40232
 30 O    -0.00000    0.04785   -0.69209
 31 Mn    0.00000   -0.01156    0.30048
 32 Mn    0.00000   -0.09062   -0.31101
 33 O     0.02775    0.01658   -0.04596
 34 O    -0.02775    0.01658   -0.04596
 35 O     0.00000   -0.27498    0.32008
 36 O     0.00000    0.00110    0.04775
 37 Mn   -0.00000    0.03498   -0.04835
 38 Mn   -0.00000    0.01287    0.01670
 39 O    -0.02711   -0.00711    0.01229
 40 O     0.02711   -0.00711    0.01229
 41 O     0.00000   -0.00873   -0.00882
 42 O     0.00000   -0.01949    0.00664
 43 Mn    0.00000   -0.02181    0.01717
 44 Mn   -0.00000    0.10677    0.08233
 45 O     0.00577   -0.17534   -0.09606
 46 O    -0.00577   -0.17534   -0.09606
 47 O    -0.00000    0.06026    0.03508
 48 O    -0.00000    0.01016    1.66617
 49 Mn   -0.00000    0.01064   -2.39123
 50 Mn   -0.00000    0.00112    2.74392
 51 O    -0.91851    0.00168   -1.01614
 52 O     0.91851    0.00168   -1.01614
 53 O    -0.00000    0.00661    0.46808
 54 O     0.00000   -0.01219   -0.63148
 55 Mn    0.00000   -0.15569    0.23892
 56 Mn   -0.00000    0.04083   -0.09053
 57 O    -0.02362    0.03573    0.04340
 58 O     0.02362    0.03573    0.04340
 59 O    -0.00000    0.07834    0.35207
 60 O     0.00000   -0.02748    0.03389
 61 Mn    0.00000   -0.00780   -0.04403
 62 Mn    0.00000   -0.00851   -0.00076
 63 O     0.00382   -0.00457    0.00896
 64 O    -0.00382   -0.00457    0.00896
 65 O    -0.00000    0.01203   -0.02670
 66 O    -0.00000    0.01642   -0.01956
 67 Mn    0.00000   -0.00310    0.04141
 68 Mn    0.00000   -0.07447    0.07887
 69 O     0.01239    0.00417   -0.02199
 70 O    -0.01239    0.00417   -0.02199
 71 O     0.00000   -0.01990   -0.07275
 72 N    -0.00000    0.94495    0.32417
 73 N     0.00000   -0.91665    0.36629

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn  O   MnO           
            O    Mn              
        OMn   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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.373572   23.651389    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.484035   23.646074    ( 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  14:28:23  -3.79   +inf  -565.242410    3      1      
iter:   2  14:31:20  -1.56  -2.30  -636.608408    4      1      
iter:   3  14:34:18  -2.13  -1.38  -568.553291    3      1      
iter:   4  14:37:14  -2.51  -1.94  -564.839257    3      1      
iter:   5  14:40:11  -2.84  -2.48  -564.682822    3      1      
iter:   6  14:43:07  -3.16  -2.78  -564.625851    3      1      
iter:   7  14:46:04  -3.47  -3.18  -564.650095    3      1      
iter:   8  14:49:00  -3.83  -2.92  -564.618688    3      1      
iter:   9  14:51:56  -4.09  -3.35  -564.614723    2      1      
iter:  10  14:54:52  -4.34  -3.55  -564.612645    3      1      
iter:  11  14:57:48  -4.48  -3.78  -564.612107    2      1      
iter:  12  15:00:44  -4.83  -3.84  -564.611915    2      1      
iter:  13  15:03:40  -4.61  -3.74  -564.641218    2      1      
iter:  14  15:06:35  -4.93  -3.00  -564.611865    2      1      
iter:  15  15:09:31  -5.39  -4.03  -564.611931    2      1      
iter:  16  15:12:27  -5.72  -4.06  -564.611707    2      1      
iter:  17  15:15:23  -5.92  -4.19  -564.611688    2      1      
iter:  18  15:18:19  -6.01  -4.24  -564.611861    2      1      
iter:  19  15:21:15  -6.26  -4.24  -564.611832    2      1      
iter:  20  15:24:11  -6.23  -4.35  -564.611585    2      1      
iter:  21  15:27:03  -6.31  -4.24  -564.611820    2      1      
iter:  22  15:29:55  -6.47  -4.13  -564.611828    2      1      
iter:  23  15:32:47  -6.84  -4.25  -564.611552    2      1      
iter:  24  15:35:38  -7.03  -4.44  -564.611767    2      1      
iter:  25  15:38:30  -7.27  -4.58  -564.611650    2      1      
iter:  26  15:41:21  -7.40  -4.62  -564.611612    2      1      
iter:  27  15:44:13  -7.35  -4.62  -564.611497    2      1      
iter:  28  15:47:04  -7.04  -4.35  -564.611683    2      1      
iter:  29  15:49:56  -7.14  -4.40  -564.611831    2      1      
iter:  30  15:52:47  -7.32  -4.42  -564.611548    2      1      
iter:  31  15:55:39  -7.57  -4.47  -564.611568    2      1      

Converged after 31 iterations.

Dipole moment: (-45.163995, -26.982360, 0.120469) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.258549
Potential:     -465.775444
External:        +0.000000
XC:            -466.460820
Entropy (-ST):   -2.955818
Local:          +27.844057
--------------------------
Free energy:   -566.089477
Extrapolated:  -564.611568

Fermi level: -5.90726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95815    0.13878
  0   328     -5.90888    0.11201
  0   329     -5.90457    0.10961
  0   330     -5.89632    0.10504

  1   327     -5.96024    0.27975
  1   328     -5.94600    0.26474
  1   329     -5.94192    0.26035
  1   330     -5.92467    0.24152



Forces in eV/Ang:
  0 O    -0.00000    0.00623    1.72679
  1 Mn    0.00000   -0.04525   -2.46231
  2 Mn    0.00000   -0.00012    2.77033
  3 O    -0.91836   -0.00213   -1.01742
  4 O     0.91836   -0.00213   -1.01742
  5 O     0.00000   -0.00433    0.34961
  6 O     0.00000   -0.03456   -0.70491
  7 Mn   -0.00000    0.16597    0.24945
  8 Mn   -0.00000    0.01546   -0.64713
  9 O     0.02671   -0.05219   -0.01725
 10 O    -0.02671   -0.05219   -0.01725
 11 O    -0.00000    0.18541    0.33435
 12 O    -0.00000    0.02618   -0.02951
 13 Mn    0.00000   -0.03793    0.00127
 14 Mn   -0.00000    0.01507    0.02052
 15 O    -0.00584    0.00177   -0.00166
 16 O     0.00584    0.00177   -0.00166
 17 O    -0.00000    0.03895    0.02769
 18 O    -0.00000    0.01413    0.00284
 19 Mn   -0.00000    0.02405    0.05705
 20 Mn    0.00000   -0.00896   -0.39091
 21 O    -0.02878    0.13288    0.12922
 22 O     0.02878    0.13288    0.12922
 23 O    -0.00000    0.00914   -0.03981
 24 O     0.00000   -0.01243    1.69044
 25 Mn   -0.00000    0.02766   -2.49307
 26 Mn    0.00000   -0.00064    2.76478
 27 O    -0.92287   -0.00021   -1.01799
 28 O     0.92287   -0.00021   -1.01799
 29 O    -0.00000    0.00923    0.40029
 30 O    -0.00000    0.04806   -0.69454
 31 Mn    0.00000   -0.01146    0.29979
 32 Mn    0.00000   -0.09013   -0.31098
 33 O     0.02702    0.01664   -0.04634
 34 O    -0.02702    0.01664   -0.04634
 35 O     0.00000   -0.27499    0.32053
 36 O     0.00000    0.00160    0.04804
 37 Mn   -0.00000    0.03524   -0.04833
 38 Mn   -0.00000    0.01300    0.01635
 39 O    -0.02756   -0.00709    0.01241
 40 O     0.02756   -0.00709    0.01241
 41 O     0.00000   -0.00867   -0.00975
 42 O     0.00000   -0.02013    0.00701
 43 Mn    0.00000   -0.02169    0.01071
 44 Mn   -0.00000    0.10718    0.07644
 45 O     0.00787   -0.17487   -0.10283
 46 O    -0.00787   -0.17487   -0.10283
 47 O    -0.00000    0.06084    0.03131
 48 O    -0.00000    0.00960    1.66811
 49 Mn   -0.00000    0.01161   -2.39417
 50 Mn   -0.00000    0.00073    2.74214
 51 O    -0.91778    0.00226   -1.01581
 52 O     0.91778    0.00226   -1.01581
 53 O    -0.00000    0.00626    0.46611
 54 O     0.00000   -0.01218   -0.63451
 55 Mn    0.00000   -0.15544    0.23836
 56 Mn   -0.00000    0.04062   -0.09041
 57 O    -0.02427    0.03593    0.04284
 58 O     0.02427    0.03593    0.04284
 59 O    -0.00000    0.07831    0.35209
 60 O     0.00000   -0.02779    0.03399
 61 Mn    0.00000   -0.00823   -0.04495
 62 Mn    0.00000   -0.00839   -0.00105
 63 O     0.00438   -0.00491    0.00858
 64 O    -0.00438   -0.00491    0.00858
 65 O    -0.00000    0.01225   -0.02791
 66 O    -0.00000    0.01646   -0.01904
 67 Mn    0.00000   -0.00270    0.03679
 68 Mn    0.00000   -0.07452    0.07615
 69 O     0.01174    0.00486   -0.02407
 70 O    -0.01174    0.00486   -0.02407
 71 O     0.00000   -0.01956   -0.07830
 72 N    -0.00000    0.90891    0.30993
 73 N     0.00000   -0.86937    0.35715

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn  O   MnO           
            O    Mn              
        OMn   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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.365780   23.645795    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.472043   23.647008    ( 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  16:27:59  -3.13   +inf  -564.710672    3      1      
iter:   2  16:30:56  -2.39  -2.72  -577.502299    3      1      
iter:   3  16:33:53  -2.83  -1.65  -564.877220    3      1      
iter:   4  16:36:49  -3.31  -2.49  -564.703434    3      1      
iter:   5  16:39:46  -3.74  -2.69  -564.616518    3      1      
iter:   6  16:42:43  -4.05  -3.32  -564.616532    2      1      
iter:   7  16:45:40  -4.42  -3.53  -564.614539    3      1      
iter:   8  16:48:36  -4.59  -3.80  -564.614301    2      1      
iter:   9  16:51:34  -4.67  -3.69  -564.617207    2      1      
iter:  10  16:54:30  -5.06  -3.44  -564.616137    2      1      
iter:  11  16:57:26  -4.60  -3.33  -564.626203    3      1      
iter:  12  17:00:22  -4.62  -3.14  -564.614491    2      1      
iter:  13  17:03:19  -5.05  -3.71  -564.616249    2      1      
iter:  14  17:06:15  -4.94  -3.50  -564.615124    2      1      
iter:  15  17:09:11  -5.41  -3.61  -564.613763    2      1      
iter:  16  17:12:08  -5.39  -3.60  -564.613725    2      1      
iter:  17  17:15:04  -5.08  -3.88  -564.618439    2      1      
iter:  18  17:18:00  -5.25  -3.18  -564.613966    2      1      
iter:  19  17:20:56  -6.03  -3.74  -564.613515    2      1      
iter:  20  17:23:53  -6.35  -3.93  -564.613080    2      1      
iter:  21  17:26:48  -6.04  -3.99  -564.614330    2      1      
iter:  22  17:29:44  -6.16  -3.73  -564.613040    2      1      
iter:  23  17:32:40  -6.14  -4.03  -564.613761    2      1      
iter:  24  17:35:36  -5.13  -3.84  -564.629102    3      1      
iter:  25  17:38:32  -5.29  -3.01  -564.612425    2      1      
iter:  26  17:41:28  -5.81  -4.02  -564.613056    2      1      
iter:  27  17:44:24  -6.18  -4.20  -564.612711    2      1      
iter:  28  17:47:20  -6.65  -4.09  -564.612872    2      1      
iter:  29  17:50:17  -6.90  -4.33  -564.612685    2      1      
iter:  30  17:53:13  -6.52  -4.53  -564.613005    2      1      
iter:  31  17:56:09  -6.45  -4.17  -564.612908    2      1      
iter:  32  17:59:05  -6.36  -3.79  -564.612748    2      1      
iter:  33  18:02:00  -6.51  -4.27  -564.612853    2      1      
iter:  34  18:04:56  -6.56  -4.14  -564.612399    2      1      
iter:  35  18:07:51  -6.89  -4.17  -564.612785    2      1      
iter:  36  18:10:47  -7.37  -4.53  -564.612522    2      1      
iter:  37  18:13:44  -7.29  -4.49  -564.612928    2      1      
iter:  38  18:16:40  -7.30  -4.20  -564.612710    2      1      
iter:  39  18:19:37  -7.37  -4.60  -564.612715    2      1      
iter:  40  18:22:34  -6.99  -4.45  -564.612923    2      1      
iter:  41  18:25:31  -6.90  -4.28  -564.612469    2      1      
iter:  42  18:28:26  -7.27  -4.45  -564.612904    2      1      
iter:  43  18:31:23  -7.20  -4.39  -564.612504    2      1      
iter:  44  18:34:20  -7.38  -4.20  -564.612611    2      1      
iter:  45  18:37:16  -7.87  -4.69  -564.612611    2      1      

Converged after 45 iterations.

Dipole moment: (-45.163881, -26.982145, 0.120480) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.770998
Potential:     -466.161088
External:        +0.000000
XC:            -466.590806
Entropy (-ST):   -2.955944
Local:          +27.846257
--------------------------
Free energy:   -566.090584
Extrapolated:  -564.612611

Fermi level: -5.90717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95790    0.13871
  0   328     -5.90871    0.11197
  0   329     -5.90455    0.10966
  0   330     -5.89633    0.10510

  1   327     -5.96036    0.27998
  1   328     -5.94594    0.26477
  1   329     -5.94186    0.26039
  1   330     -5.92448    0.24142



Forces in eV/Ang:
  0 O    -0.00000    0.00711    1.72450
  1 Mn    0.00000   -0.04380   -2.46362
  2 Mn   -0.00000    0.00062    2.77288
  3 O    -0.91817   -0.00124   -1.01849
  4 O     0.91817   -0.00124   -1.01849
  5 O     0.00000   -0.00392    0.35050
  6 O     0.00000   -0.03433   -0.70289
  7 Mn   -0.00000    0.16664    0.24984
  8 Mn   -0.00000    0.01627   -0.64727
  9 O     0.02761   -0.05167   -0.01694
 10 O    -0.02761   -0.05167   -0.01694
 11 O    -0.00000    0.18536    0.33465
 12 O    -0.00000    0.02625   -0.02961
 13 Mn    0.00000   -0.03720    0.00176
 14 Mn   -0.00000    0.01604    0.02091
 15 O    -0.00606    0.00137   -0.00166
 16 O     0.00606    0.00137   -0.00166
 17 O    -0.00000    0.03868    0.02817
 18 O    -0.00000    0.01290    0.00209
 19 Mn   -0.00000    0.02408    0.05606
 20 Mn    0.00000   -0.00971   -0.39185
 21 O    -0.02674    0.13292    0.12753
 22 O     0.02674    0.13292    0.12753
 23 O    -0.00000    0.00907   -0.04378
 24 O     0.00000   -0.01403    1.68798
 25 Mn   -0.00000    0.02704   -2.49578
 26 Mn    0.00000   -0.00186    2.76724
 27 O    -0.92274   -0.00059   -1.01894
 28 O     0.92274   -0.00059   -1.01894
 29 O    -0.00000    0.00834    0.40141
 30 O    -0.00000    0.04783   -0.69202
 31 Mn    0.00000   -0.01154    0.30045
 32 Mn    0.00000   -0.09105   -0.31107
 33 O     0.02806    0.01660   -0.04612
 34 O    -0.02806    0.01660   -0.04612
 35 O     0.00000   -0.27514    0.32073
 36 O     0.00000    0.00125    0.04846
 37 Mn   -0.00000    0.03455   -0.04812
 38 Mn   -0.00000    0.01218    0.01679
 39 O    -0.02708   -0.00699    0.01185
 40 O     0.02708   -0.00699    0.01185
 41 O     0.00000   -0.00827   -0.00949
 42 O     0.00000   -0.01870    0.00614
 43 Mn    0.00000   -0.02176    0.00886
 44 Mn   -0.00000    0.10695    0.07353
 45 O     0.00964   -0.17414   -0.10616
 46 O    -0.00964   -0.17414   -0.10616
 47 O    -0.00000    0.06135    0.02680
 48 O    -0.00000    0.01032    1.66534
 49 Mn   -0.00000    0.01080   -2.39435
 50 Mn   -0.00000    0.00121    2.74460
 51 O    -0.91759    0.00177   -1.01687
 52 O     0.91759    0.00177   -1.01687
 53 O    -0.00000    0.00672    0.46705
 54 O     0.00000   -0.01219   -0.63152
 55 Mn    0.00000   -0.15604    0.23881
 56 Mn   -0.00000    0.04075   -0.09070
 57 O    -0.02335    0.03547    0.04320
 58 O     0.02335    0.03547    0.04320
 59 O    -0.00000    0.07832    0.35285
 60 O     0.00000   -0.02755    0.03504
 61 Mn    0.00000   -0.00827   -0.04483
 62 Mn    0.00000   -0.00847   -0.00089
 63 O     0.00384   -0.00471    0.00875
 64 O    -0.00384   -0.00471    0.00875
 65 O    -0.00000    0.01186   -0.02800
 66 O    -0.00000    0.01642   -0.01990
 67 Mn    0.00000   -0.00280    0.03587
 68 Mn    0.00000   -0.07418    0.07712
 69 O     0.01329    0.00451   -0.02380
 70 O    -0.01329    0.00451   -0.02380
 71 O     0.00000   -0.01990   -0.07653
 72 N    -0.00000    0.36396    0.30414
 73 N     0.00000   -0.29940    0.34608

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn  O   MnO           
            O    Mn              
        OMn   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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.347347   23.634647    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.448561   23.650075    ( 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  19:25:39  -2.53   +inf  -564.649793    3      1      
iter:   2  19:28:36  -2.84  -2.90  -567.083911    4      1      
iter:   3  19:31:32  -3.06  -2.00  -564.957391    3      1      
iter:   4  19:34:27  -3.42  -2.40  -564.638449    3      1      
iter:   5  19:37:24  -3.88  -3.01  -564.617703    3      1      
iter:   6  19:40:20  -4.25  -3.41  -564.617133    2      1      
iter:   7  19:43:16  -4.49  -3.34  -564.615108    3      1      
iter:   8  19:46:12  -4.06  -3.60  -564.624766    3      1      
iter:   9  19:49:09  -4.50  -3.17  -564.632853    3      1      
iter:  10  19:52:05  -4.18  -2.95  -564.624733    2      1      
iter:  11  19:55:02  -4.12  -3.17  -564.624931    3      1      
iter:  12  19:57:59  -4.59  -3.12  -564.616457    3      1      
iter:  13  20:00:54  -4.82  -3.34  -564.616103    2      1      
iter:  14  20:03:50  -5.05  -3.39  -564.612828    3      1      
iter:  15  20:06:47  -5.05  -3.56  -564.610855    3      1      
iter:  16  20:09:44  -5.45  -3.91  -564.611773    2      1      
iter:  17  20:12:41  -5.52  -3.75  -564.614087    2      1      
iter:  18  20:15:37  -5.47  -3.53  -564.611767    3      1      
iter:  19  20:18:34  -5.13  -3.61  -564.616971    3      1      
iter:  20  20:21:30  -5.31  -3.16  -564.611351    3      1      
iter:  21  20:24:27  -6.01  -3.71  -564.611141    2      1      
iter:  22  20:27:24  -6.16  -3.93  -564.610826    2      1      
iter:  23  20:30:21  -6.38  -4.01  -564.610261    2      1      
iter:  24  20:33:18  -6.04  -3.94  -564.611797    2      1      
iter:  25  20:36:14  -5.58  -3.70  -564.614865    3      1      
iter:  26  20:39:11  -5.43  -3.41  -564.612663    3      1      
iter:  27  20:42:07  -5.62  -3.44  -564.610059    3      1      
iter:  28  20:45:03  -5.84  -3.90  -564.610076    2      1      
iter:  29  20:48:00  -6.34  -3.95  -564.610608    2      1      
iter:  30  20:50:56  -6.63  -4.13  -564.610182    2      1      
iter:  31  20:53:52  -6.55  -4.22  -564.609978    2      1      
iter:  32  20:56:49  -6.09  -4.03  -564.613363    2      1      
iter:  33  20:59:46  -6.04  -3.50  -564.611051    2      1      
iter:  34  21:02:43  -6.07  -4.03  -564.610888    2      1      
iter:  35  21:05:40  -6.21  -4.01  -564.610163    2      1      
iter:  36  21:08:37  -6.52  -3.90  -564.610403    2      1      
iter:  37  21:11:33  -6.99  -4.15  -564.610681    2      1      
iter:  38  21:14:30  -6.46  -4.07  -564.610150    2      1      
iter:  39  21:17:26  -6.49  -3.73  -564.610089    2      1      
iter:  40  21:20:22  -6.66  -4.23  -564.610219    2      1      
iter:  41  21:23:19  -6.27  -4.18  -564.611078    2      1      
iter:  42  21:26:15  -6.28  -3.89  -564.610459    2      1      
iter:  43  21:29:11  -6.65  -4.12  -564.609940    2      1      
iter:  44  21:32:08  -6.56  -4.16  -564.611194    2      1      
iter:  45  21:35:05  -6.79  -3.83  -564.610323    2      1      
iter:  46  21:38:02  -7.43  -4.57  -564.610288    2      1      

Converged after 46 iterations.

Dipole moment: (-45.163976, -26.982510, 0.119259) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +342.634072
Potential:     -466.849847
External:        +0.000000
XC:            -466.762489
Entropy (-ST):   -2.955734
Local:          +27.845844
--------------------------
Free energy:   -566.088155
Extrapolated:  -564.610288

Fermi level: -5.90829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95910    0.13875
  0   328     -5.91000    0.11206
  0   329     -5.90569    0.10967
  0   330     -5.89753    0.10514

  1   327     -5.96145    0.27994
  1   328     -5.94714    0.26486
  1   329     -5.94273    0.26012
  1   330     -5.92569    0.24151



Forces in eV/Ang:
  0 O    -0.00000    0.00415    1.72535
  1 Mn    0.00000   -0.04750   -2.46481
  2 Mn    0.00000   -0.00219    2.77254
  3 O    -0.91783   -0.00378   -1.01813
  4 O     0.91783   -0.00378   -1.01813
  5 O     0.00000   -0.00560    0.35128
  6 O     0.00000   -0.03472   -0.70162
  7 Mn   -0.00000    0.16522    0.24979
  8 Mn   -0.00000    0.01519   -0.64737
  9 O     0.02657   -0.05254   -0.01678
 10 O    -0.02657   -0.05254   -0.01678
 11 O    -0.00000    0.18541    0.33486
 12 O    -0.00000    0.02642   -0.03006
 13 Mn    0.00000   -0.03791    0.00193
 14 Mn   -0.00000    0.01621    0.02026
 15 O    -0.00577    0.00220   -0.00115
 16 O     0.00577    0.00220   -0.00115
 17 O    -0.00000    0.03871    0.02951
 18 O    -0.00000    0.01320    0.00369
 19 Mn   -0.00000    0.02381    0.05515
 20 Mn    0.00000   -0.01159   -0.39031
 21 O    -0.02645    0.13173    0.12506
 22 O     0.02645    0.13173    0.12506
 23 O    -0.00000    0.00851   -0.04607
 24 O     0.00000   -0.00999    1.68856
 25 Mn   -0.00000    0.02788   -2.49128
 26 Mn   -0.00000    0.00166    2.76714
 27 O    -0.92251   -0.00010   -1.01869
 28 O     0.92251   -0.00010   -1.01869
 29 O    -0.00000    0.01057    0.40224
 30 O    -0.00000    0.04837   -0.69126
 31 Mn    0.00000   -0.01113    0.30012
 32 Mn    0.00000   -0.08938   -0.31110
 33 O     0.02691    0.01690   -0.04568
 34 O    -0.02691    0.01690   -0.04568
 35 O     0.00000   -0.27505    0.32103
 36 O     0.00000    0.00112    0.04805
 37 Mn   -0.00000    0.03472   -0.04791
 38 Mn   -0.00000    0.01264    0.01630
 39 O    -0.02655   -0.00681    0.01243
 40 O     0.02655   -0.00681    0.01243
 41 O     0.00000   -0.00863   -0.00882
 42 O     0.00000   -0.01869    0.00738
 43 Mn    0.00000   -0.02175    0.00671
 44 Mn   -0.00000    0.10606    0.06909
 45 O     0.01132   -0.17094   -0.11168
 46 O    -0.01132   -0.17094   -0.11168
 47 O    -0.00000    0.06203    0.02425
 48 O    -0.00000    0.00932    1.66514
 49 Mn   -0.00000    0.01364   -2.39739
 50 Mn   -0.00000    0.00048    2.74547
 51 O    -0.91717    0.00378   -1.01648
 52 O     0.91717    0.00378   -1.01648
 53 O    -0.00000    0.00619    0.46814
 54 O     0.00000   -0.01234   -0.63278
 55 Mn    0.00000   -0.15506    0.23896
 56 Mn   -0.00000    0.04010   -0.09087
 57 O    -0.02437    0.03604    0.04329
 58 O     0.02437    0.03604    0.04329
 59 O    -0.00000    0.07823    0.35316
 60 O     0.00000   -0.02747    0.03438
 61 Mn    0.00000   -0.00809   -0.04460
 62 Mn    0.00000   -0.00989   -0.00128
 63 O     0.00435   -0.00528    0.00916
 64 O    -0.00435   -0.00528    0.00916
 65 O    -0.00000    0.01179   -0.02773
 66 O    -0.00000    0.01614   -0.01878
 67 Mn    0.00000   -0.00256    0.03509
 68 Mn    0.00000   -0.07259    0.07625
 69 O     0.01288    0.00386   -0.02384
 70 O    -0.01288    0.00386   -0.02384
 71 O     0.00000   -0.01996   -0.07925
 72 N     0.00000   -0.36767    0.24311
 73 N    -0.00000    0.40297    0.37619

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O    N               
                N                
          OMn  O   MnO           
            O    Mn              
        OMn   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    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.324574   23.624896    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.429192   23.656534    ( 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  22:30:32  -2.53   +inf  -564.748671    3      1      
iter:   2  22:33:28  -2.36  -2.65  -577.868289    3      1      
iter:   3  22:36:25  -2.64  -1.67  -565.151193    2      1      
iter:   4  22:39:20  -3.00  -2.41  -564.712922    3      1      
iter:   5  22:42:17  -3.53  -2.67  -564.624913    3      1      
iter:   6  22:45:14  -3.93  -3.09  -564.614402    3      1      
iter:   7  22:48:10  -4.19  -3.68  -564.614480    2      1      
iter:   8  22:51:06  -4.33  -3.62  -564.615370    3      1      
iter:   9  22:54:03  -3.84  -3.34  -564.616932    2      1      
iter:  10  22:56:59  -4.03  -3.28  -564.622068    3      1      
iter:  11  22:59:55  -4.37  -3.20  -564.622477    3      1      
iter:  12  23:02:51  -4.37  -3.22  -564.620242    3      1      
iter:  13  23:05:47  -4.56  -3.11  -564.611114    2      1      
iter:  14  23:08:43  -5.15  -3.71  -564.611839    2      1      
iter:  15  23:11:40  -5.39  -3.77  -564.611306    2      1      
iter:  16  23:14:36  -5.66  -3.82  -564.612142    2      1      
iter:  17  23:17:33  -5.78  -3.80  -564.611616    2      1      
iter:  18  23:20:29  -5.75  -3.85  -564.612090    3      1      
iter:  19  23:23:25  -5.26  -3.49  -564.618048    2      1      
iter:  20  23:26:21  -5.03  -3.38  -564.612797    2      1      
iter:  21  23:29:17  -5.43  -3.73  -564.612751    2      1      
iter:  22  23:32:13  -5.50  -3.77  -564.611533    3      1      
iter:  23  23:35:09  -5.76  -3.63  -564.611566    3      1      
iter:  24  23:38:05  -6.23  -3.77  -564.611767    2      1      
iter:  25  23:41:01  -6.50  -4.19  -564.611285    2      1      
iter:  26  23:43:57  -6.56  -4.02  -564.611311    2      1      
iter:  27  23:46:53  -6.14  -4.29  -564.611728    2      1      
iter:  28  23:49:49  -5.86  -3.99  -564.613512    3      1      
iter:  29  23:52:45  -5.82  -3.68  -564.612767    3      1      
iter:  30  23:55:40  -6.06  -3.77  -564.611146    2      1      
iter:  31  23:58:37  -6.42  -3.75  -564.611374    2      1      
iter:  32  00:01:33  -7.01  -4.28  -564.611310    2      1      
iter:  33  00:04:29  -7.06  -4.28  -564.611324    2      1      
iter:  34  00:07:25  -6.63  -4.24  -564.611010    2      1      
iter:  35  00:10:21  -6.39  -4.00  -564.611334    2      1      
iter:  36  00:13:18  -5.97  -3.92  -564.614547    2      1      
iter:  37  00:16:14  -6.15  -3.57  -564.611759    2      1      
iter:  38  00:19:09  -6.46  -4.00  -564.611636    2      1      
iter:  39  00:22:05  -6.99  -4.33  -564.611532    2      1      
iter:  40  00:25:01  -7.38  -4.44  -564.611643    2      1      
iter:  41  00:27:57  -7.23  -4.41  -564.611693    2      1      
iter:  42  00:30:53  -6.45  -4.23  -564.610934    2      1      
iter:  43  00:33:48  -6.57  -3.76  -564.611554    2      1      
iter:  44  00:36:44  -6.60  -4.21  -564.611489    2      1      
iter:  45  00:39:40  -6.81  -4.31  -564.611510    2      1      
iter:  46  00:42:36  -7.17  -4.37  -564.611403    2      1      
iter:  47  00:45:32  -7.39  -4.39  -564.611339    2      1      
iter:  48  00:48:28  -7.28  -4.49  -564.611831    2      1      
iter:  49  00:51:24  -7.52  -4.28  -564.611406    2      1      

Converged after 49 iterations.

Dipole moment: (-45.163907, -26.985009, 0.124112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.978580
Potential:     -466.320555
External:        +0.000000
XC:            -466.631456
Entropy (-ST):   -2.955939
Local:          +27.839994
--------------------------
Free energy:   -566.089376
Extrapolated:  -564.611406

Fermi level: -5.90330

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95425    0.13882
  0   328     -5.90475    0.11191
  0   329     -5.90061    0.10961
  0   330     -5.89233    0.10502

  1   327     -5.95625    0.27972
  1   328     -5.94198    0.26466
  1   329     -5.93791    0.26029
  1   330     -5.92083    0.24165



Forces in eV/Ang:
  0 O    -0.00000    0.00764    1.72542
  1 Mn    0.00000   -0.04487   -2.45880
  2 Mn   -0.00000    0.00107    2.77281
  3 O    -0.91795   -0.00162   -1.01759
  4 O     0.91795   -0.00162   -1.01759
  5 O     0.00000   -0.00358    0.35206
  6 O     0.00000   -0.03431   -0.70088
  7 Mn   -0.00000    0.16671    0.24992
  8 Mn   -0.00000    0.01707   -0.64691
  9 O     0.02639   -0.05163   -0.01627
 10 O    -0.02639   -0.05163   -0.01627
 11 O    -0.00000    0.18564    0.33473
 12 O    -0.00000    0.02651   -0.03012
 13 Mn    0.00000   -0.03667    0.00205
 14 Mn   -0.00000    0.01689    0.02091
 15 O    -0.00565    0.00202   -0.00134
 16 O     0.00565    0.00202   -0.00134
 17 O    -0.00000    0.03911    0.02837
 18 O    -0.00000    0.01375    0.00240
 19 Mn   -0.00000    0.02431    0.05874
 20 Mn    0.00000   -0.01273   -0.38017
 21 O    -0.02605    0.13150    0.12593
 22 O     0.02605    0.13150    0.12593
 23 O    -0.00000    0.01033   -0.03804
 24 O     0.00000   -0.01310    1.68840
 25 Mn   -0.00000    0.02847   -2.49185
 26 Mn    0.00000   -0.00137    2.76748
 27 O    -0.92252    0.00002   -1.01801
 28 O     0.92252    0.00002   -1.01801
 29 O    -0.00000    0.00875    0.40323
 30 O    -0.00000    0.04796   -0.69061
 31 Mn    0.00000   -0.01108    0.30084
 32 Mn    0.00000   -0.09117   -0.31060
 33 O     0.02690    0.01689   -0.04539
 34 O    -0.02690    0.01689   -0.04539
 35 O     0.00000   -0.27526    0.32093
 36 O     0.00000    0.00135    0.04819
 37 Mn   -0.00000    0.03425   -0.04837
 38 Mn   -0.00000    0.01139    0.01696
 39 O    -0.02653   -0.00677    0.01212
 40 O     0.02653   -0.00677    0.01212
 41 O     0.00000   -0.00847   -0.00974
 42 O     0.00000   -0.01901    0.00606
 43 Mn    0.00000   -0.02206    0.01402
 44 Mn   -0.00000    0.10398    0.07386
 45 O     0.00905   -0.16724   -0.10376
 46 O    -0.00905   -0.16724   -0.10376
 47 O    -0.00000    0.06009    0.03306
 48 O    -0.00000    0.00885    1.66588
 49 Mn   -0.00000    0.01043   -2.39242
 50 Mn   -0.00000    0.00026    2.74464
 51 O    -0.91719    0.00153   -1.01587
 52 O     0.91719    0.00153   -1.01587
 53 O    -0.00000    0.00600    0.46897
 54 O     0.00000   -0.01233   -0.62985
 55 Mn    0.00000   -0.15659    0.23904
 56 Mn   -0.00000    0.04000   -0.09001
 57 O    -0.02451    0.03514    0.04376
 58 O     0.02451    0.03514    0.04376
 59 O    -0.00000    0.07822    0.35294
 60 O     0.00000   -0.02779    0.03467
 61 Mn    0.00000   -0.00872   -0.04582
 62 Mn    0.00000   -0.00917   -0.00099
 63 O     0.00442   -0.00525    0.00901
 64 O    -0.00442   -0.00525    0.00901
 65 O    -0.00000    0.01147   -0.02764
 66 O    -0.00000    0.01596   -0.01977
 67 Mn    0.00000   -0.00290    0.03884
 68 Mn    0.00000   -0.07016    0.07845
 69 O     0.01226    0.00213   -0.01995
 70 O    -0.01226    0.00213   -0.01995
 71 O     0.00000   -0.01995   -0.07319
 72 N    -0.00000    0.16524    0.26401
 73 N     0.00000   -0.04970    0.35177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.303101   23.614715    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.409770   23.662375    ( 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  01:14:28  -2.56   +inf  -565.538676    3      1      
iter:   2  01:17:25  -1.27  -2.22  -661.879509    3      1      
iter:   3  01:20:21  -1.99  -1.33  -571.850437    3      1      
iter:   4  01:23:18  -2.35  -1.82  -565.489119    4      1      
iter:   5  01:26:16  -2.50  -2.19  -564.676699    3      1      
iter:   6  01:29:12  -3.01  -2.80  -564.637921    3      1      
iter:   7  01:32:08  -3.30  -2.95  -564.634855    3      1      
iter:   8  01:35:04  -3.57  -2.98  -564.621568    3      1      
iter:   9  01:38:00  -3.86  -3.30  -564.615940    2      1      
iter:  10  01:40:57  -4.01  -3.38  -564.612668    2      1      
iter:  11  01:43:54  -4.13  -3.56  -564.613856    2      1      
iter:  12  01:46:50  -4.00  -3.41  -564.651427    3      1      
iter:  13  01:49:47  -4.02  -2.87  -564.610164    3      1      
iter:  14  01:52:43  -4.26  -3.60  -564.611636    3      1      
iter:  15  01:55:40  -4.67  -3.32  -564.611089    3      1      
iter:  16  01:58:36  -5.08  -3.62  -564.609272    2      1      
iter:  17  02:01:33  -5.40  -4.01  -564.609431    2      1      
iter:  18  02:04:29  -5.57  -3.87  -564.610231    2      1      
iter:  19  02:07:25  -5.75  -3.90  -564.609694    2      1      
iter:  20  02:10:22  -5.47  -3.59  -564.609053    2      1      
iter:  21  02:13:18  -5.38  -3.86  -564.611789    3      1      
iter:  22  02:16:14  -5.34  -3.63  -564.610205    3      1      
iter:  23  02:19:10  -5.50  -3.79  -564.610091    2      1      
iter:  24  02:22:06  -6.05  -3.89  -564.609020    2      1      
iter:  25  02:25:03  -5.99  -3.83  -564.610754    2      1      
iter:  26  02:27:59  -6.37  -3.77  -564.609296    2      1      
iter:  27  02:30:56  -6.39  -4.27  -564.609196    2      1      
iter:  28  02:33:52  -6.52  -4.01  -564.609498    2      1      
iter:  29  02:36:48  -6.62  -4.34  -564.609068    2      1      
iter:  30  02:39:44  -6.45  -4.32  -564.610240    2      1      
iter:  31  02:42:40  -6.28  -3.86  -564.608893    2      1      
iter:  32  02:45:37  -6.47  -3.87  -564.609444    2      1      
iter:  33  02:48:33  -6.69  -4.21  -564.609469    2      1      
iter:  34  02:51:29  -6.84  -4.19  -564.609177    2      1      
iter:  35  02:54:25  -7.13  -4.59  -564.609358    2      1      
iter:  36  02:57:21  -6.93  -4.46  -564.609053    2      1      
iter:  37  03:00:17  -6.83  -4.17  -564.609599    2      1      
iter:  38  03:03:13  -6.84  -4.20  -564.608996    2      1      
iter:  39  03:06:10  -6.80  -4.20  -564.609187    2      1      
iter:  40  03:09:06  -6.98  -4.25  -564.609301    2      1      
iter:  41  03:12:02  -7.36  -4.51  -564.609084    2      1      
iter:  42  03:14:57  -7.49  -4.57  -564.609282    2      1      

Converged after 42 iterations.

Dipole moment: (-45.163826, -26.986063, 0.124627) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.505393
Potential:     -465.933035
External:        +0.000000
XC:            -466.542945
Entropy (-ST):   -2.955756
Local:          +27.839183
--------------------------
Free energy:   -566.087159
Extrapolated:  -564.609282

Fermi level: -5.90390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95449    0.13863
  0   328     -5.90569    0.11211
  0   329     -5.90141    0.10973
  0   330     -5.89338    0.10527

  1   327     -5.95753    0.28042
  1   328     -5.94287    0.26498
  1   329     -5.93846    0.26025
  1   330     -5.92106    0.24125



Forces in eV/Ang:
  0 O    -0.00000    0.00485    1.72385
  1 Mn    0.00000   -0.04495   -2.46972
  2 Mn    0.00000   -0.00180    2.77196
  3 O    -0.91906   -0.00205   -1.01850
  4 O     0.91906   -0.00205   -1.01850
  5 O     0.00000   -0.00527    0.34897
  6 O     0.00000   -0.03475   -0.70517
  7 Mn   -0.00000    0.16579    0.24957
  8 Mn   -0.00000    0.01494   -0.64769
  9 O     0.02724   -0.05213   -0.01738
 10 O    -0.02724   -0.05213   -0.01738
 11 O    -0.00000    0.18520    0.33473
 12 O    -0.00000    0.02624   -0.03000
 13 Mn    0.00000   -0.03729    0.00246
 14 Mn   -0.00000    0.01521    0.02011
 15 O    -0.00621    0.00127   -0.00181
 16 O     0.00621    0.00127   -0.00181
 17 O    -0.00000    0.03899    0.02654
 18 O    -0.00000    0.01319    0.00264
 19 Mn   -0.00000    0.02343    0.05456
 20 Mn    0.00000   -0.01339   -0.37376
 21 O    -0.02514    0.13032    0.12215
 22 O     0.02514    0.13032    0.12215
 23 O    -0.00000    0.01008   -0.03957
 24 O     0.00000   -0.01291    1.68759
 25 Mn   -0.00000    0.02587   -2.49750
 26 Mn    0.00000   -0.00066    2.76602
 27 O    -0.92367   -0.00143   -1.01912
 28 O     0.92367   -0.00143   -1.01912
 29 O    -0.00000    0.00898    0.39972
 30 O    -0.00000    0.04814   -0.69360
 31 Mn    0.00000   -0.01189    0.29958
 32 Mn    0.00000   -0.09016   -0.31145
 33 O     0.02756    0.01640   -0.04634
 34 O    -0.02756    0.01640   -0.04634
 35 O     0.00000   -0.27497    0.32087
 36 O     0.00000    0.00139    0.04858
 37 Mn   -0.00000    0.03409   -0.04824
 38 Mn   -0.00000    0.01320    0.01601
 39 O    -0.02703   -0.00704    0.01182
 40 O     0.02703   -0.00704    0.01182
 41 O     0.00000   -0.00875   -0.01275
 42 O     0.00000   -0.01825    0.00635
 43 Mn    0.00000   -0.02211    0.00960
 44 Mn   -0.00000    0.10248    0.07497
 45 O     0.01045   -0.16436   -0.10960
 46 O    -0.01045   -0.16436   -0.10960
 47 O    -0.00000    0.06038    0.03135
 48 O    -0.00000    0.01153    1.66431
 49 Mn   -0.00000    0.01310   -2.39820
 50 Mn   -0.00000    0.00242    2.74399
 51 O    -0.91857    0.00343   -1.01699
 52 O     0.91857    0.00343   -1.01699
 53 O    -0.00000    0.00747    0.46571
 54 O     0.00000   -0.01205   -0.63463
 55 Mn    0.00000   -0.15481    0.23838
 56 Mn   -0.00000    0.04108   -0.09122
 57 O    -0.02377    0.03615    0.04285
 58 O     0.02377    0.03615    0.04285
 59 O    -0.00000    0.07834    0.35310
 60 O     0.00000   -0.02744    0.03437
 61 Mn    0.00000   -0.00740   -0.04457
 62 Mn    0.00000   -0.00884   -0.00133
 63 O     0.00385   -0.00451    0.00859
 64 O    -0.00385   -0.00451    0.00859
 65 O    -0.00000    0.01146   -0.02940
 66 O    -0.00000    0.01597   -0.02035
 67 Mn    0.00000   -0.00221    0.03444
 68 Mn    0.00000   -0.06894    0.07970
 69 O     0.01249    0.00174   -0.02064
 70 O    -0.01249    0.00174   -0.02064
 71 O     0.00000   -0.01987   -0.07408
 72 N    -0.00000    0.50444    0.27624
 73 N     0.00000   -0.46133    0.33056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.281630   23.604529    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.390332   23.668209    ( 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  05:50:15  -2.56   +inf  -565.121867    3      1      
iter:   2  05:53:13  -1.78  -2.31  -615.986576    33     1      
iter:   3  05:56:09  -2.18  -1.40  -570.435247    4      1      
iter:   4  05:59:07  -2.40  -1.89  -565.304147    31     1      
iter:   5  06:02:03  -2.74  -2.31  -564.618321    3      1      
iter:   6  06:05:00  -3.06  -3.17  -564.610871    3      1      
iter:   7  06:07:55  -3.43  -3.33  -564.609733    2      1      
iter:   8  06:10:51  -3.65  -3.55  -564.612885    2      1      
iter:   9  06:13:47  -3.85  -3.43  -564.623508    3      1      
iter:  10  06:16:43  -3.78  -3.10  -564.617476    3      1      
iter:  11  06:19:40  -4.16  -3.12  -564.643143    3      1      
iter:  12  06:22:36  -4.08  -2.97  -564.623475    3      1      
iter:  13  06:25:32  -4.45  -3.19  -564.609768    3      1      
iter:  14  06:28:28  -4.69  -3.57  -564.609786    2      1      
iter:  15  06:31:24  -4.89  -3.43  -564.609572    2      1      
iter:  16  06:34:21  -5.12  -3.65  -564.608784    3      1      
iter:  17  06:37:17  -5.23  -3.89  -564.607826    2      1      
iter:  18  06:40:13  -5.34  -3.76  -564.608147    2      1      
iter:  19  06:43:10  -5.40  -3.81  -564.609717    3      1      
iter:  20  06:46:06  -5.56  -3.80  -564.611411    2      1      
iter:  21  06:49:02  -5.49  -3.49  -564.609581    3      1      
iter:  22  06:51:59  -5.63  -3.46  -564.607613    3      1      
iter:  23  06:54:54  -6.07  -3.98  -564.608417    2      1      
iter:  24  06:57:50  -6.29  -4.04  -564.608169    2      1      
iter:  25  07:00:45  -6.17  -4.03  -564.607418    2      1      
iter:  26  07:03:40  -5.89  -3.99  -564.608528    2      1      
iter:  27  07:06:37  -5.65  -3.61  -564.613044    2      1      
iter:  28  07:09:32  -5.59  -3.36  -564.608951    3      1      
iter:  29  07:12:28  -6.09  -3.78  -564.607822    2      1      
iter:  30  07:15:25  -6.25  -3.92  -564.607712    2      1      
iter:  31  07:18:20  -6.51  -4.17  -564.608203    2      1      
iter:  32  07:21:15  -6.49  -4.13  -564.608517    2      1      
iter:  33  07:24:11  -6.06  -3.89  -564.608397    2      1      
iter:  34  07:27:07  -5.80  -3.48  -564.608229    3      1      
iter:  35  07:30:03  -6.12  -3.82  -564.608292    2      1      
iter:  36  07:32:59  -6.13  -4.00  -564.608393    2      1      
iter:  37  07:35:54  -6.31  -3.95  -564.607572    2      1      
iter:  38  07:38:50  -6.77  -4.26  -564.607594    2      1      
iter:  39  07:41:46  -6.53  -4.06  -564.609153    2      1      
iter:  40  07:44:42  -6.25  -3.73  -564.607835    2      1      
iter:  41  07:47:38  -6.52  -3.95  -564.607672    2      1      
iter:  42  07:50:33  -6.23  -4.17  -564.607632    2      1      
iter:  43  07:53:29  -6.20  -3.94  -564.608141    2      1      
iter:  44  07:56:26  -6.58  -4.10  -564.608186    2      1      
iter:  45  07:59:23  -6.65  -4.03  -564.607395    2      1      
iter:  46  08:02:18  -6.59  -3.84  -564.607978    2      1      
iter:  47  08:05:14  -7.03  -4.14  -564.607734    2      1      
iter:  48  08:08:10  -6.67  -4.47  -564.608044    2      1      
iter:  49  08:11:05  -6.46  -4.07  -564.607548    2      1      
iter:  50  08:13:57  -6.57  -4.15  -564.607575    2      1      
iter:  51  08:16:49  -6.60  -4.05  -564.608774    2      1      
iter:  52  08:19:40  -6.55  -3.87  -564.607557    2      1      
iter:  53  08:22:32  -6.93  -4.02  -564.607703    2      1      
iter:  54  08:25:24  -7.16  -4.54  -564.607588    2      1      
iter:  55  08:28:15  -6.98  -4.38  -564.607828    2      1      
iter:  56  08:31:06  -6.91  -4.29  -564.607868    2      1      
iter:  57  08:33:58  -6.73  -4.20  -564.607235    2      1      
iter:  58  08:36:50  -6.48  -3.97  -564.608571    2      1      
iter:  59  08:39:42  -6.60  -3.85  -564.607609    2      1      
iter:  60  08:42:34  -7.18  -4.50  -564.607744    2      1      
iter:  61  08:45:26  -7.31  -4.40  -564.607619    2      1      
iter:  62  08:48:18  -7.43  -4.57  -564.607619    2      1      

Converged after 62 iterations.

Dipole moment: (-45.163988, -26.987250, 0.124976) |e|*Ang

Energy contributions relative to reference atoms: (reference = -857491.641883)

Kinetic:       +341.118085
Potential:     -465.624823
External:        +0.000000
XC:            -466.459128
Entropy (-ST):   -2.955921
Local:          +27.836207
--------------------------
Free energy:   -566.085579
Extrapolated:  -564.607619

Fermi level: -5.90247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95345    0.13883
  0   328     -5.90397    0.11194
  0   329     -5.89976    0.10961
  0   330     -5.89148    0.10501

  1   327     -5.95534    0.27963
  1   328     -5.94111    0.26463
  1   329     -5.93696    0.26016
  1   330     -5.91998    0.24162



Forces in eV/Ang:
  0 O    -0.00000    0.00519    1.72521
  1 Mn    0.00000   -0.04502   -2.46137
  2 Mn    0.00000   -0.00138    2.77212
  3 O    -0.91686   -0.00199   -1.01725
  4 O     0.91686   -0.00199   -1.01725
  5 O     0.00000   -0.00495    0.35270
  6 O     0.00000   -0.03450   -0.69994
  7 Mn   -0.00000    0.16641    0.25006
  8 Mn   -0.00000    0.01571   -0.64760
  9 O     0.02636   -0.05183   -0.01677
 10 O    -0.02636   -0.05183   -0.01677
 11 O    -0.00000    0.18538    0.33408
 12 O    -0.00000    0.02652   -0.03101
 13 Mn    0.00000   -0.03644    0.00235
 14 Mn   -0.00000    0.01699    0.02084
 15 O    -0.00573    0.00230   -0.00153
 16 O     0.00573    0.00230   -0.00153
 17 O    -0.00000    0.03946    0.02899
 18 O    -0.00000    0.01371    0.00310
 19 Mn   -0.00000    0.02404    0.05856
 20 Mn    0.00000   -0.01604   -0.37182
 21 O    -0.02580    0.12924    0.12387
 22 O     0.02580    0.12924    0.12387
 23 O    -0.00000    0.01007   -0.03771
 24 O     0.00000   -0.01286    1.68882
 25 Mn   -0.00000    0.02615   -2.48984
 26 Mn    0.00000   -0.00079    2.76646
 27 O    -0.92155   -0.00120   -1.01786
 28 O     0.92155   -0.00120   -1.01786
 29 O    -0.00000    0.00896    0.40364
 30 O    -0.00000    0.04793   -0.68847
 31 Mn    0.00000   -0.01182    0.30072
 32 Mn    0.00000   -0.09072   -0.31105
 33 O     0.02670    0.01651   -0.04571
 34 O    -0.02670    0.01651   -0.04571
 35 O     0.00000   -0.27529    0.32021
 36 O     0.00000    0.00119    0.04785
 37 Mn   -0.00000    0.03369   -0.04851
 38 Mn   -0.00000    0.01132    0.01686
 39 O    -0.02659   -0.00680    0.01192
 40 O     0.02659   -0.00680    0.01192
 41 O     0.00000   -0.00913   -0.01005
 42 O     0.00000   -0.01854    0.00644
 43 Mn    0.00000   -0.02238    0.01314
 44 Mn   -0.00000    0.10112    0.07024
 45 O     0.01037   -0.16042   -0.10771
 46 O    -0.01037   -0.16042   -0.10771
 47 O    -0.00000    0.06042    0.03331
 48 O    -0.00000    0.01111    1.66585
 49 Mn   -0.00000    0.01283   -2.39056
 50 Mn   -0.00000    0.00213    2.74413
 51 O    -0.91634    0.00315   -1.01576
 52 O     0.91634    0.00315   -1.01576
 53 O    -0.00000    0.00712    0.46955
 54 O     0.00000   -0.01212   -0.62949
 55 Mn    0.00000   -0.15552    0.23907
 56 Mn   -0.00000    0.04079   -0.09055
 57 O    -0.02466    0.03574    0.04341
 58 O     0.02466    0.03574    0.04341
 59 O    -0.00000    0.07842    0.35234
 60 O     0.00000   -0.02753    0.03365
 61 Mn    0.00000   -0.00804   -0.04582
 62 Mn    0.00000   -0.00912   -0.00108
 63 O     0.00443   -0.00540    0.00884
 64 O    -0.00443   -0.00540    0.00884
 65 O    -0.00000    0.01128   -0.02694
 66 O    -0.00000    0.01554   -0.01915
 67 Mn    0.00000   -0.00246    0.03863
 68 Mn    0.00000   -0.06637    0.07768
 69 O     0.01107    0.00065   -0.01687
 70 O    -0.01107    0.00065   -0.01687
 71 O     0.00000   -0.01992   -0.07299
 72 N    -0.00000    0.88941    0.30623
 73 N     0.00000   -0.82057    0.30518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   16.237042    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.092642   17.505201    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.493856   17.668405    ( 0.0000,  0.0000,  0.0000)
  15 O      1.238631    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  16 O      5.038071    0.011921   17.577948    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.405797   18.876612    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.455676   19.504396    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.105282   20.917559    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.395119   20.595958    ( 0.0000,  0.0000,  0.0000)
  21 O      4.332733   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  22 O      1.943970   -0.049940   20.851291    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.380339   21.892813    ( 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    4.241309   16.271876    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.779255   17.494216    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.163049   17.655105    ( 0.0000,  0.0000,  0.0000)
  39 O      1.311716    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  40 O      4.964986    2.821958   17.564354    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.264607   18.799113    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.206638   19.502836    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.835789   20.889693    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.278809   20.509468    ( 0.0000,  0.0000,  0.0000)
  45 O      4.309683    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  46 O      1.967019    2.855019   20.873689    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.267845   21.906785    ( 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    7.098323   16.305001    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.636869   17.463281    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.097487   17.582330    ( 0.0000,  0.0000,  0.0000)
  63 O      1.219393    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  64 O      5.057309    5.658889   17.558129    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.083192   18.749703    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.075530   19.536753    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.750657   20.919901    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.072164   20.464802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.332438    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  70 O      1.944264    5.691089   20.866143    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.076408   22.125996    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138351    2.261356   23.594606    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.371646   23.673433    ( 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  09:34:52  -2.58   +inf  -565.847380    3      1      
iter:   2  09:37:49  -1.08  -2.16  -681.614435    3      1      
iter:   3  09:40:45  -1.93  -1.29  -576.004907    3      1      
iter:   4  09:43:41  -2.22  -1.73  -565.998470    4      1      
iter:   5  09:46:38  -2.34  -2.12  -564.799924    3      1      
iter:   6  09:49:35  -2.90  -2.53  -564.649811    3      1      
iter:   7  09:52:32  -3.19  -2.85  -564.628332    3      1      
iter:   8  09:55:28  -3.49  -2.97  -564.621455    3      1      
iter:   9  09:58:25  -3.77  -3.20  -564.614550    3      1      
iter:  10  10:01:22  -3.93  -3.26  -564.613285    2      1      
iter:  11  10:04:18  -4.15  -3.21  -564.609967    3      1      
iter:  12  10:07:15  -4.03  -3.38  -564.671181    3      1      
iter:  13  10:10:12  -4.08  -2.79  -564.611338    3      1      
iter:  14  10:13:08  -4.28  -3.39  -564.607350    3      1      
iter:  15  10:16:04  -4.64  -3.35  -564.611577    3      1      
