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

User:   hao@node424.cluster
Date:   Wed Jun 30 08:17:07 2021
Arch:   x86_64
Pid:    25013
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: 139.27 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   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O  OOn   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O   OMn              
         Mn   O    OO            
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    1.535779   23.424968    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.935242   24.435075    ( 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  08:21:05  +0.81   +inf  -623.418086    3      1      
iter:   2  08:23:59  +0.00  -1.08  -643.464109    4      1      
iter:   3  08:26:53  +0.47  -1.07  -1143.975834    3      1      
iter:   4  08:29:46  +0.51  -0.86  -1081.844993    36     1      
iter:   5  08:32:40  -0.53  -0.86  -821.645754    34     1      
iter:   6  08:35:34  -0.43  -1.06  -678.230255    32     1      
iter:   7  08:38:29  +0.14  -1.17  -764.265543    34     1      
iter:   8  08:41:23  +0.31  -1.06  -696.096844    35     1      
iter:   9  08:44:18  -0.87  -1.11  -602.739061    3      1      
iter:  10  08:47:13  -1.37  -1.30  -599.920689    4      1      
iter:  11  08:50:07  -0.18  -1.33  -722.148942    35     1      
iter:  12  08:53:02  -0.65  -1.17  -580.375485    36     1      
iter:  13  08:55:57  -0.76  -1.38  -588.840474    37     1      
iter:  14  08:58:51  -0.76  -1.39  -574.314325    36     1      
iter:  15  09:01:46  -1.23  -1.48  -566.295436    38     1      
iter:  16  09:04:41  -1.79  -1.56  -564.883757    3      1      
iter:  17  09:07:35  -1.86  -1.60  -567.230618    3      1      
iter:  18  09:10:29  -1.61  -1.58  -591.081182    36     1      
iter:  19  09:13:23  -1.69  -1.38  -567.909982    4      1      
iter:  20  09:16:16  -1.89  -1.60  -567.349211    3      1      
iter:  21  09:19:10  -1.75  -1.66  -572.823001    36     1      
iter:  22  09:22:04  -1.55  -1.61  -583.166702    38     1      
iter:  23  09:24:58  -1.71  -1.60  -566.425932    36     1      
iter:  24  09:27:53  -2.00  -1.77  -568.721925    4      1      
iter:  25  09:30:49  -1.69  -1.81  -578.013287    4      1      
iter:  26  09:33:43  -2.00  -1.59  -566.376628    3      1      
iter:  27  09:36:38  -2.27  -1.96  -566.907891    3      1      
iter:  28  09:39:32  -2.23  -1.94  -567.080259    37     1      
iter:  29  09:42:26  -2.23  -1.95  -565.985923    37     1      
iter:  30  09:45:21  -2.89  -2.01  -565.145930    3      1      
iter:  31  09:48:15  -2.90  -2.12  -565.389770    3      1      
iter:  32  09:51:11  -2.39  -2.16  -570.178062    3      1      
iter:  33  09:54:05  -2.36  -1.79  -566.141888    3      1      
iter:  34  09:57:00  -2.77  -2.08  -565.477222    3      1      
iter:  35  09:59:54  -2.55  -2.17  -566.653575    4      1      
iter:  36  10:02:49  -2.63  -2.06  -564.975187    4      1      
iter:  37  10:05:43  -3.26  -2.33  -564.834674    3      1      
iter:  38  10:08:38  -3.28  -2.45  -564.923705    3      1      
iter:  39  10:11:32  -3.42  -2.44  -565.378864    3      1      
iter:  40  10:14:27  -3.46  -2.24  -564.833913    3      1      
iter:  41  10:17:21  -3.41  -2.48  -564.872465    3      1      
iter:  42  10:20:14  -2.91  -2.55  -565.167868    3      1      
iter:  43  10:23:07  -3.23  -2.37  -564.867565    3      1      
iter:  44  10:26:01  -3.43  -2.59  -564.882901    2      1      
iter:  45  10:28:56  -3.56  -2.54  -565.102926    3      1      
iter:  46  10:31:51  -3.73  -2.35  -564.787890    3      1      
iter:  47  10:34:46  -4.00  -2.66  -564.795999    3      1      
iter:  48  10:37:40  -4.22  -2.69  -564.774068    3      1      
iter:  49  10:40:34  -4.12  -2.73  -564.771104    3      1      
iter:  50  10:43:28  -4.19  -2.74  -564.776486    3      1      
iter:  51  10:46:22  -4.08  -2.78  -564.910544    2      1      
iter:  52  10:49:16  -3.70  -2.54  -564.819376    3      1      
iter:  53  10:52:11  -3.80  -2.64  -564.816888    3      1      
iter:  54  10:55:05  -3.85  -2.69  -564.768255    3      1      
iter:  55  10:58:00  -4.20  -2.79  -564.769046    3      1      
iter:  56  11:00:55  -4.69  -2.83  -564.750016    2      1      
iter:  57  11:03:49  -5.08  -2.93  -564.741156    3      1      
iter:  58  11:06:43  -4.33  -3.00  -564.780359    3      1      
iter:  59  11:09:37  -4.47  -2.83  -564.760537    3      1      
iter:  60  11:12:31  -4.25  -2.94  -564.768784    3      1      
iter:  61  11:15:26  -4.17  -2.88  -564.781780    3      1      
iter:  62  11:18:20  -4.30  -2.77  -564.753360    3      1      
iter:  63  11:21:14  -4.87  -2.96  -564.743891    2      1      
iter:  64  11:24:07  -5.08  -3.09  -564.742000    3      1      
iter:  65  11:27:01  -5.61  -3.12  -564.741117    3      1      
iter:  66  11:29:55  -4.92  -3.15  -564.746320    3      1      
iter:  67  11:32:50  -4.78  -3.09  -564.762450    3      1      
iter:  68  11:35:45  -4.50  -2.99  -564.757845    3      1      
iter:  69  11:38:41  -4.58  -3.00  -564.755023    2      1      
iter:  70  11:41:36  -4.65  -2.93  -564.756246    3      1      
iter:  71  11:44:30  -4.94  -3.00  -564.740241    3      1      
iter:  72  11:47:24  -5.44  -3.25  -564.739474    3      1      
iter:  73  11:50:18  -5.88  -3.30  -564.738675    2      1      
iter:  74  11:53:13  -5.38  -3.30  -564.742839    3      1      
iter:  75  11:56:08  -4.72  -3.28  -564.788466    2      1      
iter:  76  11:59:04  -4.77  -2.84  -564.751032    3      1      
iter:  77  12:01:58  -4.88  -3.13  -564.744675    3      1      
iter:  78  12:04:54  -5.06  -3.19  -564.740552    3      1      
iter:  79  12:07:48  -5.61  -3.32  -564.740845    3      1      
iter:  80  12:10:43  -6.20  -3.42  -564.739829    2      1      
iter:  81  12:13:37  -5.43  -3.47  -564.743555    2      1      
iter:  82  12:16:32  -5.51  -3.20  -564.741011    2      1      
iter:  83  12:19:27  -5.01  -3.44  -564.761012    3      1      
iter:  84  12:22:22  -5.02  -3.01  -564.743131    3      1      
iter:  85  12:25:16  -5.26  -3.41  -564.739472    3      1      
iter:  86  12:28:10  -5.93  -3.45  -564.739789    2      1      
iter:  87  12:31:03  -6.34  -3.59  -564.740626    2      1      
iter:  88  12:33:57  -6.59  -3.56  -564.739834    2      1      
iter:  89  12:36:51  -5.54  -3.61  -564.744102    3      1      
iter:  90  12:39:46  -5.46  -3.21  -564.740840    3      1      
iter:  91  12:42:41  -5.44  -3.52  -564.743761    3      1      
iter:  92  12:45:38  -5.61  -3.45  -564.740085    3      1      
iter:  93  12:48:32  -5.99  -3.62  -564.739767    2      1      
iter:  94  12:51:27  -6.30  -3.58  -564.739960    2      1      
iter:  95  12:54:21  -6.47  -3.70  -564.740820    2      1      
iter:  96  12:57:15  -6.11  -3.65  -564.740390    2      1      
iter:  97  13:00:10  -5.99  -3.50  -564.740037    2      1      
iter:  98  13:03:04  -5.88  -3.69  -564.741024    2      1      
iter:  99  13:05:59  -5.93  -3.62  -564.740521    2      1      
iter: 100  13:08:53  -5.92  -3.68  -564.739966    2      1      
iter: 101  13:11:48  -6.08  -3.67  -564.740633    2      1      
iter: 102  13:14:43  -6.14  -3.72  -564.741914    2      1      
iter: 103  13:17:38  -6.37  -3.55  -564.739818    2      1      
iter: 104  13:20:33  -6.47  -3.82  -564.740031    2      1      
iter: 105  13:23:27  -6.56  -3.82  -564.740623    2      1      
iter: 106  13:26:23  -6.04  -3.87  -564.740444    2      1      
iter: 107  13:29:18  -6.20  -3.73  -564.739763    2      1      
iter: 108  13:32:12  -6.16  -3.82  -564.740240    2      1      
iter: 109  13:35:06  -6.26  -3.53  -564.740261    2      1      
iter: 110  13:38:00  -6.79  -3.93  -564.740185    2      1      
iter: 111  13:40:54  -7.47  -3.94  -564.739998    2      1      
iter: 112  13:43:48  -6.58  -3.99  -564.740433    2      1      
iter: 113  13:46:42  -6.46  -3.90  -564.740539    2      1      
iter: 114  13:49:38  -6.33  -3.87  -564.742396    2      1      
iter: 115  13:52:33  -6.35  -3.59  -564.739920    2      1      
iter: 116  13:55:28  -6.55  -3.98  -564.739930    2      1      
iter: 117  13:58:23  -7.26  -3.97  -564.740101    2      1      
iter: 118  14:01:18  -7.29  -4.07  -564.740024    2      1      
iter: 119  14:04:13  -7.05  -4.06  -564.740109    2      1      
iter: 120  14:07:07  -6.79  -4.01  -564.739799    2      1      
iter: 121  14:10:02  -6.73  -3.82  -564.740441    2      1      
iter: 122  14:12:57  -6.51  -4.04  -564.740625    2      1      
iter: 123  14:15:51  -6.79  -3.91  -564.740034    2      1      
iter: 124  14:18:46  -7.33  -4.12  -564.740196    2      1      
iter: 125  14:21:41  -7.39  -4.11  -564.740059    2      1      
iter: 126  14:24:35  -7.48  -4.14  -564.740378    2      1      

Converged after 126 iterations.

Dipole moment: (-45.161192, -27.190750, 0.162748) |e|*Ang

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

Kinetic:       +344.857289
Potential:     -468.930361
External:        +0.000000
XC:            -467.104126
Entropy (-ST):   -2.955990
Local:          +27.914815
--------------------------
Free energy:   -566.218373
Extrapolated:  -564.740378

Fermi level: -5.86582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.91603    0.13843
  0   328     -5.86723    0.11189
  0   329     -5.86339    0.10976
  0   330     -5.85683    0.10612

  1   327     -5.92106    0.28208
  1   328     -5.90488    0.26507
  1   329     -5.90000    0.25983
  1   330     -5.88296    0.24122



Forces in eV/Ang:
  0 O    -0.00000    0.00692    1.71861
  1 Mn    0.00000   -0.04513   -2.47302
  2 Mn   -0.00000    0.00033    2.77073
  3 O    -0.91971   -0.00161   -1.02308
  4 O     0.91971   -0.00161   -1.02308
  5 O     0.00000   -0.00397    0.34923
  6 O     0.00000   -0.03429   -0.70450
  7 Mn   -0.00000    0.16679    0.24939
  8 Mn   -0.00000    0.01660   -0.64922
  9 O     0.02668   -0.05168   -0.01761
 10 O    -0.02668   -0.05168   -0.01761
 11 O    -0.00000    0.18563    0.33369
 12 O    -0.00000    0.02473   -0.03671
 13 Mn    0.00000   -0.02405   -0.00297
 14 Mn   -0.00000    0.01361    0.01579
 15 O    -0.00674    0.00152   -0.00358
 16 O     0.00674    0.00152   -0.00358
 17 O    -0.00000    0.02976    0.05284
 18 O    -0.00000    0.01973    0.00883
 19 Mn   -0.00000    0.02025   -0.00270
 20 Mn   -0.00000    0.01585   -0.04405
 21 O     0.01210    0.04420    0.03571
 22 O    -0.01210    0.04420    0.03571
 23 O     0.00000    0.00797   -0.00596
 24 O     0.00000   -0.01351    1.68136
 25 Mn   -0.00000    0.02792   -2.50466
 26 Mn    0.00000   -0.00130    2.76517
 27 O    -0.92416   -0.00037   -1.02358
 28 O     0.92416   -0.00037   -1.02358
 29 O    -0.00000    0.00859    0.39986
 30 O    -0.00000    0.04792   -0.69401
 31 Mn    0.00000   -0.01148    0.29990
 32 Mn    0.00000   -0.09064   -0.31189
 33 O     0.02740    0.01677   -0.04703
 34 O    -0.02740    0.01677   -0.04703
 35 O     0.00000   -0.27519    0.32100
 36 O     0.00000    0.00190    0.04885
 37 Mn   -0.00000    0.02251   -0.03902
 38 Mn   -0.00000    0.01266    0.01192
 39 O    -0.02764   -0.00637    0.00979
 40 O     0.02764   -0.00637    0.00979
 41 O     0.00000    0.00068   -0.01149
 42 O     0.00000   -0.01575    0.00866
 43 Mn    0.00000   -0.02381   -0.00589
 44 Mn   -0.00000    0.01182    0.08828
 45 O    -0.00925   -0.06927   -0.02825
 46 O     0.00925   -0.06927   -0.02825
 47 O    -0.00000    0.06307    0.05428
 48 O    -0.00000    0.01010    1.65845
 49 Mn   -0.00000    0.01098   -2.40343
 50 Mn   -0.00000    0.00091    2.74238
 51 O    -0.91914    0.00194   -1.02144
 52 O     0.91914    0.00194   -1.02144
 53 O    -0.00000    0.00703    0.46619
 54 O     0.00000   -0.01231   -0.63308
 55 Mn    0.00000   -0.15616    0.23819
 56 Mn   -0.00000    0.03906   -0.09280
 57 O    -0.02415    0.03548    0.04195
 58 O     0.02415    0.03548    0.04195
 59 O    -0.00000    0.07822    0.35285
 60 O     0.00000   -0.02665    0.04589
 61 Mn    0.00000   -0.00870   -0.05678
 62 Mn    0.00000   -0.00863   -0.00089
 63 O     0.00550   -0.00492    0.00687
 64 O    -0.00550   -0.00492    0.00687
 65 O    -0.00000    0.00664   -0.04575
 66 O    -0.00000    0.00762   -0.02194
 67 Mn    0.00000   -0.00086   -0.01188
 68 Mn    0.00000   -0.00312    0.05768
 69 O     0.00928   -0.00397    0.00981
 70 O    -0.00928   -0.00397    0.00981
 71 O     0.00000   -0.01705   -0.02259
 72 N     0.00000   -0.92329   -2.36217
 73 N    -0.00000    0.95371    2.54398

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    1.533529   23.417788    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.939596   24.442562    ( 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  15:10:45  -2.70   +inf  -567.332767    36     1      
iter:   2  15:13:40  -0.90  -2.00  -770.797285    35     1      
iter:   3  15:16:36  -1.85  -1.08  -604.040754    3      1      
iter:   4  15:19:30  -1.69  -1.51  -571.477527    36     1      
iter:   5  15:22:23  -1.98  -1.86  -567.405056    35     1      
iter:   6  15:25:17  -2.18  -1.99  -564.953885    3      1      
iter:   7  15:28:10  -2.07  -2.57  -567.132792    3      1      
iter:   8  15:31:05  -2.72  -1.99  -565.008811    3      1      
iter:   9  15:34:00  -3.07  -2.46  -564.823042    3      1      
iter:  10  15:36:53  -3.37  -2.76  -564.824311    3      1      
iter:  11  15:39:47  -3.54  -2.85  -564.828167    3      1      
iter:  12  15:42:41  -3.66  -2.85  -564.796379    3      1      
iter:  13  15:45:36  -3.97  -3.08  -564.791640    3      1      
iter:  14  15:48:31  -4.05  -3.01  -564.809919    3      1      
iter:  15  15:51:25  -4.31  -2.85  -564.817755    3      1      
iter:  16  15:54:21  -4.14  -2.87  -564.784583    3      1      
iter:  17  15:57:16  -4.17  -3.15  -564.784104    3      1      
iter:  18  16:00:10  -4.42  -3.16  -564.782999    3      1      
iter:  19  16:03:04  -4.38  -3.04  -564.788599    3      1      
iter:  20  16:05:57  -4.62  -3.09  -564.775923    3      1      
iter:  21  16:08:51  -4.80  -3.25  -564.772002    3      1      
iter:  22  16:11:45  -4.86  -3.21  -564.775069    2      1      
iter:  23  16:14:39  -4.85  -3.32  -564.775049    3      1      
iter:  24  16:17:34  -5.24  -3.23  -564.769858    2      1      
iter:  25  16:20:29  -4.95  -3.48  -564.772814    3      1      
iter:  26  16:23:23  -4.80  -3.17  -564.771823    3      1      
iter:  27  16:26:17  -4.92  -3.29  -564.775840    3      1      
iter:  28  16:29:11  -4.87  -3.25  -564.769790    3      1      
iter:  29  16:32:05  -4.41  -3.34  -564.829901    3      1      
iter:  30  16:35:00  -4.53  -2.81  -564.767744    3      1      
iter:  31  16:37:54  -4.99  -3.32  -564.767062    3      1      
iter:  32  16:40:48  -5.24  -3.60  -564.767340    3      1      
iter:  33  16:43:42  -5.54  -3.43  -564.765257    3      1      
iter:  34  16:46:35  -5.79  -3.41  -564.764897    3      1      
iter:  35  16:49:29  -5.22  -3.58  -564.763894    3      1      
iter:  36  16:52:23  -4.65  -3.56  -564.815591    3      1      
iter:  37  16:55:16  -4.78  -2.83  -564.765433    3      1      
iter:  38  16:58:11  -5.04  -3.49  -564.765424    3      1      
iter:  39  17:01:05  -5.27  -3.43  -564.766216    3      1      
iter:  40  17:04:00  -5.74  -3.57  -564.763475    2      1      
iter:  41  17:06:53  -6.21  -3.81  -564.763398    2      1      
iter:  42  17:09:47  -5.78  -3.87  -564.763647    3      1      
iter:  43  17:12:41  -5.09  -3.71  -564.789950    3      1      
iter:  44  17:15:36  -5.15  -2.98  -564.762513    3      1      
iter:  45  17:18:33  -5.47  -3.82  -564.762820    2      1      
iter:  46  17:21:29  -5.56  -3.83  -564.764059    2      1      
iter:  47  17:24:24  -6.10  -3.84  -564.762923    2      1      
iter:  48  17:27:18  -6.51  -4.12  -564.762855    2      1      
iter:  49  17:30:13  -6.35  -4.21  -564.762532    2      1      
iter:  50  17:33:07  -6.42  -3.73  -564.763128    2      1      
iter:  51  17:36:01  -6.54  -4.13  -564.762992    2      1      
iter:  52  17:38:55  -6.27  -4.04  -564.762519    2      1      
iter:  53  17:41:50  -6.24  -4.09  -564.763117    2      1      
iter:  54  17:44:43  -6.55  -4.01  -564.762829    2      1      
iter:  55  17:47:38  -6.56  -4.20  -564.763715    2      1      
iter:  56  17:50:33  -6.62  -3.88  -564.762474    2      1      
iter:  57  17:53:28  -6.98  -4.12  -564.762693    2      1      
iter:  58  17:56:23  -7.05  -4.34  -564.762677    2      1      
iter:  59  17:59:18  -6.76  -4.30  -564.762643    2      1      
iter:  60  18:02:13  -6.67  -4.16  -564.762690    2      1      
iter:  61  18:05:08  -6.66  -4.15  -564.762324    2      1      
iter:  62  18:08:02  -6.58  -3.98  -564.763502    2      1      
iter:  63  18:10:56  -6.78  -3.94  -564.762704    2      1      
iter:  64  18:13:50  -7.29  -4.34  -564.762719    2      1      
iter:  65  18:16:44  -7.35  -4.35  -564.762822    2      1      
iter:  66  18:19:38  -7.17  -4.34  -564.762715    2      1      
iter:  67  18:22:34  -7.10  -4.32  -564.762829    2      1      
iter:  68  18:25:29  -6.65  -4.28  -564.762072    2      1      
iter:  69  18:28:25  -6.68  -3.88  -564.762866    2      1      
iter:  70  18:31:20  -7.04  -4.25  -564.762722    2      1      
iter:  71  18:34:15  -7.46  -4.42  -564.762646    2      1      

Converged after 71 iterations.

Dipole moment: (-45.161625, -27.196048, 0.167285) |e|*Ang

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

Kinetic:       +341.714669
Potential:     -466.234308
External:        +0.000000
XC:            -466.619999
Entropy (-ST):   -2.956444
Local:          +27.855213
--------------------------
Free energy:   -566.240868
Extrapolated:  -564.762646

Fermi level: -5.86043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.91128    0.13877
  0   328     -5.86138    0.11164
  0   329     -5.85765    0.10957
  0   330     -5.85056    0.10563

  1   327     -5.91427    0.28064
  1   328     -5.89911    0.26467
  1   329     -5.89487    0.26012
  1   330     -5.87806    0.24176



Forces in eV/Ang:
  0 O    -0.00000    0.00466    1.72473
  1 Mn    0.00000   -0.04669   -2.46264
  2 Mn    0.00000   -0.00166    2.77248
  3 O    -0.91713   -0.00263   -1.01784
  4 O     0.91713   -0.00263   -1.01784
  5 O     0.00000   -0.00522    0.35061
  6 O     0.00000   -0.03478   -0.70121
  7 Mn   -0.00000    0.16632    0.24969
  8 Mn   -0.00000    0.01549   -0.64750
  9 O     0.02647   -0.05220   -0.01677
 10 O    -0.02647   -0.05220   -0.01677
 11 O    -0.00000    0.18541    0.33382
 12 O    -0.00000    0.02496   -0.03717
 13 Mn    0.00000   -0.02364   -0.00327
 14 Mn   -0.00000    0.01456    0.01885
 15 O    -0.00631    0.00222   -0.00255
 16 O     0.00631    0.00222   -0.00255
 17 O    -0.00000    0.03057    0.05430
 18 O    -0.00000    0.01938    0.01039
 19 Mn   -0.00000    0.02209    0.00822
 20 Mn   -0.00000    0.01394   -0.04944
 21 O     0.01363    0.04397    0.03729
 22 O    -0.01363    0.04397    0.03729
 23 O     0.00000    0.00721   -0.00091
 24 O     0.00000   -0.01175    1.68765
 25 Mn   -0.00000    0.02739   -2.49025
 26 Mn   -0.00000    0.00009    2.76673
 27 O    -0.92167   -0.00083   -1.01839
 28 O     0.92167   -0.00083   -1.01839
 29 O    -0.00000    0.00952    0.40119
 30 O    -0.00000    0.04832   -0.69035
 31 Mn    0.00000   -0.01170    0.30017
 32 Mn    0.00000   -0.08963   -0.31021
 33 O     0.02708    0.01665   -0.04593
 34 O    -0.02708    0.01665   -0.04593
 35 O     0.00000   -0.27496    0.32116
 36 O     0.00000    0.00151    0.04861
 37 Mn   -0.00000    0.02239   -0.03890
 38 Mn   -0.00000    0.01132    0.01500
 39 O    -0.02744   -0.00619    0.01088
 40 O     0.02744   -0.00619    0.01088
 41 O     0.00000   -0.00015   -0.00747
 42 O     0.00000   -0.01569    0.00992
 43 Mn    0.00000   -0.02378    0.00480
 44 Mn   -0.00000    0.01216    0.08460
 45 O    -0.00804   -0.06871   -0.02558
 46 O     0.00804   -0.06871   -0.02558
 47 O    -0.00000    0.06369    0.05664
 48 O    -0.00000    0.01063    1.66424
 49 Mn   -0.00000    0.01298   -2.39195
 50 Mn   -0.00000    0.00149    2.74478
 51 O    -0.91658    0.00342   -1.01622
 52 O     0.91658    0.00342   -1.01622
 53 O    -0.00000    0.00731    0.46792
 54 O     0.00000   -0.01218   -0.63103
 55 Mn    0.00000   -0.15546    0.23846
 56 Mn   -0.00000    0.03919   -0.09143
 57 O    -0.02438    0.03611    0.04287
 58 O     0.02438    0.03611    0.04287
 59 O    -0.00000    0.07820    0.35258
 60 O     0.00000   -0.02662    0.04540
 61 Mn    0.00000   -0.00901   -0.05817
 62 Mn    0.00000   -0.00808    0.00062
 63 O     0.00592   -0.00551    0.00776
 64 O    -0.00592   -0.00551    0.00776
 65 O    -0.00000    0.00707   -0.04252
 66 O    -0.00000    0.00747   -0.02109
 67 Mn    0.00000   -0.00228   -0.00180
 68 Mn    0.00000   -0.00173    0.05362
 69 O     0.01071   -0.00419    0.00991
 70 O    -0.01071   -0.00419    0.00991
 71 O     0.00000   -0.01679   -0.02106
 72 N     0.00000   -0.05228   -0.15503
 73 N    -0.00000    0.03760    0.28125

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   N                
                                 
          OMn  ON  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    1.532639   23.414203    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.941822   24.447796    ( 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  20:52:25  -3.27   +inf  -565.395171    4      1      
iter:   2  20:55:19  -1.62  -2.31  -634.378482    36     1      
iter:   3  20:58:15  -2.13  -1.38  -569.028950    4      1      
iter:   4  21:01:10  -2.46  -1.95  -564.885003    3      1      
iter:   5  21:04:04  -2.83  -2.67  -564.943275    3      1      
iter:   6  21:06:58  -3.15  -2.57  -564.814833    3      1      
iter:   7  21:09:52  -3.71  -2.83  -564.770644    3      1      
iter:   8  21:12:47  -3.98  -3.28  -564.771780    2      1      
iter:   9  21:15:42  -4.21  -3.11  -564.767592    3      1      
iter:  10  21:18:37  -4.36  -3.35  -564.765623    3      1      
iter:  11  21:21:33  -4.35  -3.31  -564.765266    2      1      
iter:  12  21:24:28  -4.09  -3.35  -564.809548    3      1      
iter:  13  21:27:23  -4.31  -2.87  -564.797113    2      1      
iter:  14  21:30:17  -4.64  -2.88  -564.769303    3      1      
iter:  15  21:33:13  -4.94  -3.22  -564.762199    2      1      
iter:  16  21:36:08  -5.23  -3.32  -564.762405    3      1      
iter:  17  21:39:03  -5.28  -3.41  -564.764073    3      1      
iter:  18  21:41:58  -4.96  -3.29  -564.764025    2      1      
iter:  19  21:44:54  -4.58  -3.46  -564.780256    3      1      
iter:  20  21:47:49  -4.77  -3.10  -564.762235    2      1      
iter:  21  21:50:43  -5.17  -3.29  -564.761020    3      1      
iter:  22  21:53:37  -5.63  -3.40  -564.760415    2      1      
iter:  23  21:56:32  -6.09  -3.51  -564.759333    2      1      
iter:  24  21:59:27  -5.88  -3.68  -564.759060    3      1      
iter:  25  22:02:21  -5.65  -3.55  -564.759890    2      1      
iter:  26  22:05:17  -5.44  -3.54  -564.762608    3      1      
iter:  27  22:08:13  -4.91  -3.49  -564.776733    3      1      
iter:  28  22:11:09  -5.09  -3.11  -564.758769    2      1      
iter:  29  22:14:04  -5.58  -3.78  -564.758944    3      1      
iter:  30  22:16:59  -6.27  -3.65  -564.758677    2      1      
iter:  31  22:19:54  -6.31  -3.82  -564.759031    2      1      
iter:  32  22:22:47  -6.30  -3.79  -564.758280    2      1      
iter:  33  22:25:42  -5.77  -3.76  -564.759864    3      1      
iter:  34  22:28:36  -5.72  -3.73  -564.759190    2      1      
iter:  35  22:31:31  -5.23  -3.79  -564.767395    3      1      
iter:  36  22:34:25  -5.38  -3.28  -564.758481    3      1      
iter:  37  22:37:19  -5.98  -3.75  -564.758075    2      1      
iter:  38  22:40:14  -6.44  -4.05  -564.758494    2      1      
iter:  39  22:43:08  -6.74  -4.08  -564.758304    2      1      
iter:  40  22:46:03  -6.40  -4.02  -564.758562    2      1      
iter:  41  22:48:58  -6.32  -4.16  -564.758316    2      1      
iter:  42  22:51:54  -5.65  -4.01  -564.765447    2      1      
iter:  43  22:54:49  -5.81  -3.35  -564.758623    2      1      
iter:  44  22:57:45  -6.12  -4.26  -564.758128    2      1      
iter:  45  23:00:39  -6.65  -4.02  -564.758453    2      1      
iter:  46  23:03:34  -7.13  -4.50  -564.758333    2      1      
iter:  47  23:06:28  -7.42  -4.49  -564.758422    2      1      

Converged after 47 iterations.

Dipole moment: (-45.161602, -27.196821, 0.168900) |e|*Ang

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

Kinetic:       +340.172631
Potential:     -464.995586
External:        +0.000000
XC:            -466.312888
Entropy (-ST):   -2.956484
Local:          +27.855662
--------------------------
Free energy:   -566.236664
Extrapolated:  -564.758422

Fermi level: -5.85892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.90961    0.13869
  0   328     -5.85989    0.11165
  0   329     -5.85619    0.10960
  0   330     -5.84919    0.10571

  1   327     -5.91300    0.28090
  1   328     -5.89764    0.26472
  1   329     -5.89344    0.26021
  1   330     -5.87655    0.24176



Forces in eV/Ang:
  0 O    -0.00000    0.00554    1.72316
  1 Mn    0.00000   -0.04608   -2.46306
  2 Mn    0.00000   -0.00089    2.77231
  3 O    -0.91836   -0.00233   -1.01815
  4 O     0.91836   -0.00233   -1.01815
  5 O     0.00000   -0.00471    0.35041
  6 O     0.00000   -0.03465   -0.70279
  7 Mn   -0.00000    0.16655    0.24948
  8 Mn   -0.00000    0.01583   -0.64731
  9 O     0.02670   -0.05199   -0.01676
 10 O    -0.02670   -0.05199   -0.01676
 11 O    -0.00000    0.18546    0.33380
 12 O    -0.00000    0.02498   -0.03695
 13 Mn    0.00000   -0.02383   -0.00310
 14 Mn   -0.00000    0.01399    0.01870
 15 O    -0.00620    0.00206   -0.00240
 16 O     0.00620    0.00206   -0.00240
 17 O    -0.00000    0.03067    0.05238
 18 O    -0.00000    0.01971    0.01027
 19 Mn   -0.00000    0.02228    0.00832
 20 Mn   -0.00000    0.01446   -0.04847
 21 O     0.01359    0.04395    0.03869
 22 O    -0.01359    0.04395    0.03869
 23 O     0.00000    0.00748    0.00264
 24 O     0.00000   -0.01234    1.68607
 25 Mn   -0.00000    0.02765   -2.49221
 26 Mn    0.00000   -0.00039    2.76654
 27 O    -0.92297   -0.00060   -1.01864
 28 O     0.92297   -0.00060   -1.01864
 29 O    -0.00000    0.00916    0.40096
 30 O    -0.00000    0.04818   -0.69218
 31 Mn    0.00000   -0.01162    0.30007
 32 Mn    0.00000   -0.08991   -0.31004
 33 O     0.02729    0.01670   -0.04603
 34 O    -0.02729    0.01670   -0.04603
 35 O     0.00000   -0.27495    0.32114
 36 O     0.00000    0.00154    0.04870
 37 Mn   -0.00000    0.02237   -0.03881
 38 Mn   -0.00000    0.01184    0.01495
 39 O    -0.02763   -0.00622    0.01109
 40 O     0.02763   -0.00622    0.01109
 41 O     0.00000   -0.00020   -0.00879
 42 O     0.00000   -0.01597    0.00986
 43 Mn    0.00000   -0.02375    0.00553
 44 Mn   -0.00000    0.01182    0.08621
 45 O    -0.00793   -0.06868   -0.02376
 46 O     0.00793   -0.06868   -0.02376
 47 O    -0.00000    0.06288    0.05963
 48 O    -0.00000    0.01029    1.66271
 49 Mn   -0.00000    0.01217   -2.39285
 50 Mn   -0.00000    0.00119    2.74458
 51 O    -0.91783    0.00288   -1.01651
 52 O     0.91783    0.00288   -1.01651
 53 O    -0.00000    0.00715    0.46758
 54 O     0.00000   -0.01223   -0.63215
 55 Mn    0.00000   -0.15577    0.23826
 56 Mn   -0.00000    0.03914   -0.09133
 57 O    -0.02418    0.03587    0.04286
 58 O     0.02418    0.03587    0.04286
 59 O    -0.00000    0.07817    0.35247
 60 O     0.00000   -0.02665    0.04559
 61 Mn    0.00000   -0.00894   -0.05808
 62 Mn    0.00000   -0.00783    0.00077
 63 O     0.00601   -0.00542    0.00789
 64 O    -0.00601   -0.00542    0.00789
 65 O    -0.00000    0.00719   -0.04349
 66 O    -0.00000    0.00750   -0.02116
 67 Mn    0.00000   -0.00253   -0.00206
 68 Mn    0.00000   -0.00179    0.05506
 69 O     0.01047   -0.00422    0.01086
 70 O    -0.01047   -0.00422    0.01086
 71 O     0.00000   -0.01617   -0.01909
 72 N    -0.00000    0.42525    1.03790
 73 N     0.00000   -0.45418   -0.96655

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    1.534028   23.417762    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.939990   24.444682    ( 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  02:44:05  -3.45   +inf  -565.199917    4      1      
iter:   2  02:47:01  -1.69  -2.36  -618.729667    4      1      
iter:   3  02:49:57  -2.24  -1.41  -565.939775    3      1      
iter:   4  02:52:52  -2.74  -2.19  -565.247620    3      1      
iter:   5  02:55:46  -3.11  -2.38  -564.816519    3      1      
iter:   6  02:58:40  -3.38  -2.85  -564.775888    3      1      
iter:   7  03:01:35  -3.80  -3.19  -564.775210    3      1      
iter:   8  03:04:30  -4.11  -3.24  -564.769065    3      1      
iter:   9  03:07:25  -4.30  -3.48  -564.784971    3      1      
iter:  10  03:10:20  -4.45  -3.10  -564.768671    3      1      
iter:  11  03:13:14  -4.74  -3.30  -564.769405    3      1      
iter:  12  03:16:10  -4.95  -3.48  -564.773218    3      1      
iter:  13  03:19:04  -5.14  -3.27  -564.770473    3      1      
iter:  14  03:21:58  -5.05  -3.38  -564.768637    2      1      
iter:  15  03:24:52  -5.02  -3.50  -564.768077    3      1      
iter:  16  03:27:47  -4.99  -3.51  -564.774142    3      1      
iter:  17  03:30:41  -5.32  -3.22  -564.768435    2      1      
iter:  18  03:33:36  -5.42  -3.40  -564.766222    3      1      
iter:  19  03:36:30  -5.85  -3.60  -564.766923    2      1      
iter:  20  03:39:24  -6.31  -3.57  -564.766718    2      1      
iter:  21  03:42:18  -5.82  -3.56  -564.766053    2      1      
iter:  22  03:45:11  -4.59  -3.57  -564.830554    3      1      
iter:  23  03:48:05  -4.62  -2.77  -564.777910    2      1      
iter:  24  03:51:00  -4.85  -3.20  -564.771744    3      1      
iter:  25  03:53:56  -5.40  -3.28  -564.767474    2      1      
iter:  26  03:56:51  -5.84  -3.43  -564.767534    2      1      
iter:  27  03:59:46  -6.26  -3.47  -564.767282    2      1      
iter:  28  04:02:40  -5.32  -3.47  -564.765404    3      1      
iter:  29  04:05:34  -5.24  -3.71  -564.764604    3      1      
iter:  30  04:08:29  -4.77  -3.38  -564.776277    3      1      
iter:  31  04:11:23  -4.97  -3.16  -564.766976    3      1      
iter:  32  04:14:17  -5.48  -3.47  -564.764524    2      1      
iter:  33  04:17:12  -6.08  -3.74  -564.764214    2      1      
iter:  34  04:20:06  -6.07  -3.84  -564.764081    2      1      
iter:  35  04:23:00  -6.28  -3.76  -564.764570    2      1      
iter:  36  04:25:55  -6.15  -3.80  -564.763377    2      1      
iter:  37  04:28:49  -5.28  -4.01  -564.770254    2      1      
iter:  38  04:31:42  -5.39  -3.16  -564.763761    2      1      
iter:  39  04:34:37  -6.06  -3.87  -564.763510    2      1      
iter:  40  04:37:31  -6.54  -4.02  -564.763535    2      1      
iter:  41  04:40:25  -6.92  -4.17  -564.763305    2      1      
iter:  42  04:43:20  -6.97  -4.13  -564.763304    2      1      
iter:  43  04:46:13  -6.56  -4.14  -564.763155    2      1      
iter:  44  04:49:07  -6.03  -4.18  -564.763112    2      1      
iter:  45  04:52:00  -6.14  -3.61  -564.763491    2      1      
iter:  46  04:54:54  -6.57  -4.04  -564.763095    2      1      
iter:  47  04:57:48  -6.61  -4.11  -564.763343    2      1      
iter:  48  05:00:44  -6.98  -4.27  -564.763090    2      1      
iter:  49  05:03:39  -6.99  -4.36  -564.763388    2      1      
iter:  50  05:06:34  -6.94  -4.15  -564.763136    2      1      
iter:  51  05:09:28  -6.14  -4.27  -564.763239    2      1      
iter:  52  05:12:22  -6.22  -3.53  -564.763184    2      1      
iter:  53  05:15:16  -6.83  -4.29  -564.762986    2      1      
iter:  54  05:18:10  -7.28  -4.48  -564.763098    2      1      
iter:  55  05:21:04  -7.51  -4.46  -564.762988    2      1      

Converged after 55 iterations.

Dipole moment: (-45.161681, -27.187312, 0.158157) |e|*Ang

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

Kinetic:       +341.403590
Potential:     -465.982031
External:        +0.000000
XC:            -466.567664
Entropy (-ST):   -2.956370
Local:          +27.861303
--------------------------
Free energy:   -566.241173
Extrapolated:  -564.762988

Fermi level: -5.86887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.91935    0.13858
  0   328     -5.87000    0.11174
  0   329     -5.86624    0.10965
  0   330     -5.85939    0.10585

  1   327     -5.92327    0.28121
  1   328     -5.90769    0.26482
  1   329     -5.90323    0.26002
  1   330     -5.88643    0.24169



Forces in eV/Ang:
  0 O    -0.00000    0.00708    1.72396
  1 Mn    0.00000   -0.04509   -2.46229
  2 Mn   -0.00000    0.00059    2.77429
  3 O    -0.91786   -0.00142   -1.01818
  4 O     0.91786   -0.00142   -1.01818
  5 O     0.00000   -0.00385    0.35091
  6 O     0.00000   -0.03424   -0.70200
  7 Mn   -0.00000    0.16684    0.24981
  8 Mn   -0.00000    0.01603   -0.64776
  9 O     0.02693   -0.05174   -0.01658
 10 O    -0.02693   -0.05174   -0.01658
 11 O    -0.00000    0.18555    0.33356
 12 O    -0.00000    0.02507   -0.03735
 13 Mn    0.00000   -0.02403   -0.00284
 14 Mn   -0.00000    0.01419    0.01791
 15 O    -0.00654    0.00234   -0.00306
 16 O     0.00654    0.00234   -0.00306
 17 O    -0.00000    0.03027    0.05558
 18 O    -0.00000    0.01882    0.01079
 19 Mn   -0.00000    0.02144   -0.00144
 20 Mn   -0.00000    0.01504   -0.05375
 21 O     0.01519    0.04221    0.03098
 22 O    -0.01519    0.04221    0.03098
 23 O     0.00000    0.00648   -0.01748
 24 O     0.00000   -0.01345    1.68672
 25 Mn   -0.00000    0.02805   -2.49432
 26 Mn    0.00000   -0.00151    2.76877
 27 O    -0.92243   -0.00030   -1.01869
 28 O     0.92243   -0.00030   -1.01869
 29 O    -0.00000    0.00857    0.40150
 30 O    -0.00000    0.04786   -0.69158
 31 Mn    0.00000   -0.01157    0.30051
 32 Mn    0.00000   -0.09010   -0.31049
 33 O     0.02756    0.01674   -0.04601
 34 O    -0.02756    0.01674   -0.04601
 35 O     0.00000   -0.27503    0.32095
 36 O     0.00000    0.00111    0.04849
 37 Mn   -0.00000    0.02234   -0.03854
 38 Mn   -0.00000    0.01198    0.01404
 39 O    -0.02776   -0.00619    0.01023
 40 O     0.02776   -0.00619    0.01023
 41 O     0.00000   -0.00000   -0.00898
 42 O     0.00000   -0.01491    0.01045
 43 Mn    0.00000   -0.02411   -0.00650
 44 Mn   -0.00000    0.01122    0.07848
 45 O    -0.00527   -0.06686   -0.03521
 46 O     0.00527   -0.06686   -0.03521
 47 O    -0.00000    0.06547    0.04736
 48 O    -0.00000    0.00987    1.66387
 49 Mn   -0.00000    0.01079   -2.39292
 50 Mn   -0.00000    0.00084    2.74594
 51 O    -0.91730    0.00168   -1.01656
 52 O     0.91730    0.00168   -1.01656
 53 O    -0.00000    0.00691    0.46802
 54 O     0.00000   -0.01228   -0.63067
 55 Mn    0.00000   -0.15611    0.23862
 56 Mn   -0.00000    0.03913   -0.09161
 57 O    -0.02391    0.03557    0.04300
 58 O     0.02391    0.03557    0.04300
 59 O    -0.00000    0.07817    0.35245
 60 O     0.00000   -0.02631    0.04565
 61 Mn    0.00000   -0.00863   -0.05762
 62 Mn    0.00000   -0.00826    0.00006
 63 O     0.00569   -0.00560    0.00729
 64 O    -0.00569   -0.00560    0.00729
 65 O    -0.00000    0.00687   -0.04394
 66 O    -0.00000    0.00736   -0.02085
 67 Mn    0.00000   -0.00143   -0.00913
 68 Mn    0.00000   -0.00177    0.04942
 69 O     0.01098   -0.00409    0.00755
 70 O    -0.01098   -0.00409    0.00755
 71 O     0.00000   -0.01834   -0.03147
 72 N    -0.00000    0.08522    0.15248
 73 N     0.00000   -0.07064   -0.02262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    1.535374   23.420060    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.939142   24.444240    ( 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  06:19:11  -3.62   +inf  -565.637043    4      1      
iter:   2  06:22:10  -1.33  -2.19  -665.615263    3      1      
iter:   3  06:25:07  -2.12  -1.27  -574.778741    4      1      
iter:   4  06:28:02  -2.27  -1.69  -565.446031    3      1      
iter:   5  06:30:57  -2.45  -2.28  -564.832887    3      1      
iter:   6  06:33:51  -2.91  -2.83  -564.821813    3      1      
iter:   7  06:36:45  -3.19  -2.76  -564.847657    3      1      
iter:   8  06:39:39  -3.59  -2.75  -564.777620    3      1      
iter:   9  06:42:34  -3.90  -3.07  -564.775925    2      1      
iter:  10  06:45:28  -4.12  -3.08  -564.876920    3      1      
iter:  11  06:48:23  -4.10  -2.65  -564.765322    3      1      
iter:  12  06:51:18  -4.56  -3.78  -564.765507    3      1      
iter:  13  06:54:13  -4.78  -3.66  -564.768762    2      1      
iter:  14  06:57:07  -4.82  -3.50  -564.766239    3      1      
iter:  15  07:00:02  -5.15  -3.53  -564.768272    2      1      
iter:  16  07:02:57  -5.03  -3.41  -564.764986    3      1      
iter:  17  07:05:52  -5.33  -3.48  -564.765750    3      1      
iter:  18  07:08:47  -5.78  -3.67  -564.765614    2      1      
iter:  19  07:11:42  -5.97  -3.69  -564.765212    2      1      
iter:  20  07:14:36  -5.91  -3.73  -564.766405    2      1      
iter:  21  07:17:30  -5.82  -3.63  -564.764581    2      1      
iter:  22  07:20:25  -5.78  -3.87  -564.764540    3      1      
iter:  23  07:23:19  -5.27  -3.69  -564.765712    3      1      
iter:  24  07:26:12  -5.29  -3.44  -564.763999    3      1      
iter:  25  07:29:06  -5.72  -3.68  -564.764238    2      1      
iter:  26  07:32:01  -6.07  -3.95  -564.763469    2      1      
iter:  27  07:34:56  -6.46  -3.91  -564.763894    2      1      
iter:  28  07:37:51  -6.82  -3.88  -564.763375    2      1      
iter:  29  07:40:45  -5.94  -4.09  -564.763829    2      1      
iter:  30  07:43:39  -5.98  -3.78  -564.764064    2      1      
iter:  31  07:46:33  -6.50  -3.85  -564.763741    2      1      
iter:  32  07:49:28  -6.47  -3.86  -564.763823    2      1      
iter:  33  07:52:22  -6.41  -3.94  -564.762880    2      1      
iter:  34  07:55:17  -6.21  -3.95  -564.763167    2      1      
iter:  35  07:58:12  -6.04  -4.04  -564.763195    2      1      
iter:  36  08:01:06  -6.32  -3.94  -564.763445    2      1      
iter:  37  08:04:01  -7.02  -3.97  -564.763316    2      1      
iter:  38  08:06:54  -6.42  -4.07  -564.763164    2      1      
iter:  39  08:09:49  -6.61  -4.09  -564.763214    2      1      
iter:  40  08:12:42  -6.90  -4.07  -564.763579    2      1      
iter:  41  08:15:32  -6.62  -4.00  -564.763316    2      1      
iter:  42  08:18:23  -5.62  -4.00  -564.767671    2      1      
iter:  43  08:21:13  -5.63  -3.23  -564.763458    2      1      
iter:  44  08:24:03  -6.18  -3.98  -564.763021    2      1      
iter:  45  08:26:53  -6.67  -4.10  -564.763375    2      1      
iter:  46  08:29:44  -6.94  -4.11  -564.763102    2      1      
iter:  47  08:32:34  -7.33  -4.09  -564.763023    2      1      
iter:  48  08:35:24  -6.71  -4.21  -564.762591    2      1      
iter:  49  08:38:14  -6.25  -4.23  -564.762426    2      1      
iter:  50  08:41:04  -6.50  -3.96  -564.763118    2      1      
iter:  51  08:43:54  -6.98  -4.07  -564.762647    2      1      
iter:  52  08:46:44  -6.74  -4.33  -564.763012    2      1      
iter:  53  08:49:34  -7.10  -4.28  -564.762790    2      1      
iter:  54  08:52:23  -7.34  -4.39  -564.762726    2      1      
iter:  55  08:55:13  -7.45  -4.47  -564.762734    2      1      

Converged after 55 iterations.

Dipole moment: (-45.161719, -27.189189, 0.160721) |e|*Ang

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

Kinetic:       +341.966029
Potential:     -466.435123
External:        +0.000000
XC:            -466.676354
Entropy (-ST):   -2.956139
Local:          +27.860783
--------------------------
Free energy:   -566.240803
Extrapolated:  -564.762734

Fermi level: -5.86724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.91758    0.13850
  0   328     -5.86863    0.11188
  0   329     -5.86460    0.10965
  0   330     -5.85785    0.10590

  1   327     -5.92163    0.28121
  1   328     -5.90625    0.26503
  1   329     -5.90170    0.26013
  1   330     -5.88475    0.24163



Forces in eV/Ang:
  0 O    -0.00000    0.00481    1.72311
  1 Mn    0.00000   -0.04662   -2.46686
  2 Mn    0.00000   -0.00149    2.77341
  3 O    -0.91881   -0.00272   -1.01908
  4 O     0.91881   -0.00272   -1.01908
  5 O     0.00000   -0.00526    0.35039
  6 O     0.00000   -0.03481   -0.70416
  7 Mn   -0.00000    0.16620    0.24976
  8 Mn   -0.00000    0.01505   -0.64816
  9 O     0.02700   -0.05228   -0.01708
 10 O    -0.02700   -0.05228   -0.01708
 11 O    -0.00000    0.18547    0.33396
 12 O    -0.00000    0.02512   -0.03651
 13 Mn    0.00000   -0.02534   -0.00300
 14 Mn   -0.00000    0.01458    0.01774
 15 O    -0.00674    0.00310   -0.00248
 16 O     0.00674    0.00310   -0.00248
 17 O    -0.00000    0.03045    0.05643
 18 O    -0.00000    0.01918    0.01225
 19 Mn   -0.00000    0.02125    0.00072
 20 Mn   -0.00000    0.01553   -0.05365
 21 O     0.01370    0.04325    0.03373
 22 O    -0.01370    0.04325    0.03373
 23 O     0.00000    0.00677   -0.01218
 24 O     0.00000   -0.01171    1.68602
 25 Mn   -0.00000    0.02757   -2.49483
 26 Mn   -0.00000    0.00016    2.76765
 27 O    -0.92341   -0.00067   -1.01958
 28 O     0.92341   -0.00067   -1.01958
 29 O    -0.00000    0.00966    0.40085
 30 O    -0.00000    0.04835   -0.69342
 31 Mn    0.00000   -0.01170    0.30007
 32 Mn    0.00000   -0.08929   -0.31093
 33 O     0.02760    0.01664   -0.04635
 34 O    -0.02760    0.01664   -0.04635
 35 O     0.00000   -0.27503    0.32136
 36 O     0.00000    0.00083    0.04907
 37 Mn   -0.00000    0.02266   -0.03858
 38 Mn   -0.00000    0.01242    0.01377
 39 O    -0.02768   -0.00628    0.01086
 40 O     0.02768   -0.00628    0.01086
 41 O     0.00000   -0.00081   -0.00801
 42 O     0.00000   -0.01538    0.01187
 43 Mn    0.00000   -0.02404   -0.00393
 44 Mn   -0.00000    0.01146    0.08048
 45 O    -0.00682   -0.06763   -0.03218
 46 O     0.00682   -0.06763   -0.03218
 47 O    -0.00000    0.06485    0.05054
 48 O    -0.00000    0.01045    1.66264
 49 Mn   -0.00000    0.01277   -2.39660
 50 Mn   -0.00000    0.00129    2.74588
 51 O    -0.91825    0.00335   -1.01742
 52 O     0.91825    0.00335   -1.01742
 53 O    -0.00000    0.00723    0.46737
 54 O     0.00000   -0.01221   -0.63411
 55 Mn    0.00000   -0.15533    0.23858
 56 Mn   -0.00000    0.03934   -0.09229
 57 O    -0.02387    0.03620    0.04258
 58 O     0.02387    0.03620    0.04258
 59 O    -0.00000    0.07822    0.35285
 60 O     0.00000   -0.02607    0.04553
 61 Mn    0.00000   -0.00783   -0.05629
 62 Mn    0.00000   -0.00970   -0.00026
 63 O     0.00583   -0.00592    0.00783
 64 O    -0.00583   -0.00592    0.00783
 65 O    -0.00000    0.00715   -0.04287
 66 O    -0.00000    0.00738   -0.01969
 67 Mn    0.00000   -0.00131   -0.00744
 68 Mn    0.00000   -0.00225    0.05116
 69 O     0.01012   -0.00425    0.00854
 70 O    -0.01012   -0.00425    0.00854
 71 O     0.00000   -0.01785   -0.02916
 72 N     0.00000   -0.10590   -0.30087
 73 N    -0.00000    0.10893    0.43706

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
                                 
            O   N                
                                 
          OMn  ON  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    1.535013   23.418517    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.940083   24.446689    ( 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  09:18:12  -3.36   +inf  -565.967546    3      1      
iter:   2  09:21:08  -1.37  -2.15  -684.189067    35     1      
iter:   3  09:24:03  -2.07  -1.20  -584.958691    3      1      
iter:   4  09:26:58  -2.00  -1.66  -565.865338    4      1      
iter:   5  09:29:52  -2.37  -2.20  -565.752035    4      1      
iter:   6  09:32:47  -2.57  -2.17  -564.780877    3      1      
iter:   7  09:35:41  -2.65  -3.03  -564.970328    3      1      
iter:   8  09:38:36  -3.16  -2.54  -564.795323    3      1      
iter:   9  09:41:32  -3.45  -2.90  -564.776879    2      1      
iter:  10  09:44:26  -3.76  -3.04  -564.770487    3      1      
iter:  11  09:47:21  -3.84  -3.34  -564.801860    3      1      
iter:  12  09:50:15  -4.07  -2.96  -564.765895    3      1      
iter:  13  09:53:09  -4.39  -3.58  -564.766877    2      1      
iter:  14  09:56:03  -4.61  -3.45  -564.766048    3      1      
iter:  15  09:58:58  -4.78  -3.64  -564.767826    2      1      
iter:  16  10:01:52  -4.71  -3.50  -564.766999    3      1      
iter:  17  10:04:47  -5.01  -3.28  -564.764832    3      1      
iter:  18  10:07:43  -5.20  -3.73  -564.765701    3      1      
iter:  19  10:10:38  -5.47  -3.66  -564.764284    3      1      
iter:  20  10:13:33  -5.77  -3.96  -564.763852    2      1      
iter:  21  10:16:28  -5.87  -4.06  -564.764021    2      1      
iter:  22  10:19:21  -5.94  -4.07  -564.764058    2      1      
iter:  23  10:22:15  -5.81  -3.96  -564.763255    2      1      
iter:  24  10:25:10  -5.87  -3.89  -564.765360    3      1      
iter:  25  10:28:04  -5.75  -3.68  -564.763679    2      1      
iter:  26  10:31:00  -5.98  -3.66  -564.764365    2      1      
iter:  27  10:33:55  -6.26  -3.94  -564.763595    2      1      
iter:  28  10:36:50  -6.58  -4.00  -564.763571    2      1      
iter:  29  10:39:45  -6.44  -4.25  -564.763460    2      1      
iter:  30  10:42:40  -6.64  -4.14  -564.763391    2      1      
iter:  31  10:45:34  -6.68  -4.25  -564.764200    2      1      
iter:  32  10:48:30  -6.56  -3.97  -564.763065    2      1      
iter:  33  10:51:23  -6.57  -4.06  -564.763590    2      1      
iter:  34  10:54:19  -6.81  -4.11  -564.763392    2      1      
iter:  35  10:57:15  -6.95  -4.22  -564.763378    2      1      
iter:  36  11:00:08  -7.08  -4.26  -564.763376    2      1      
iter:  37  11:02:57  -6.95  -4.34  -564.763000    2      1      
iter:  38  11:05:47  -6.86  -4.07  -564.763615    2      1      
iter:  39  11:08:37  -6.82  -4.20  -564.763194    2      1      
iter:  40  11:11:28  -6.77  -4.08  -564.763302    2      1      
iter:  41  11:14:18  -6.93  -4.26  -564.763269    2      1      
iter:  42  11:17:08  -7.20  -4.37  -564.763172    2      1      
iter:  43  11:19:58  -7.32  -4.43  -564.763353    2      1      
iter:  44  11:22:48  -7.32  -4.30  -564.762914    2      1      
iter:  45  11:25:39  -7.19  -4.30  -564.763449    2      1      
iter:  46  11:28:29  -7.15  -4.20  -564.763211    2      1      
iter:  47  11:31:19  -7.23  -4.29  -564.763184    2      1      
iter:  48  11:34:10  -7.22  -4.38  -564.763205    2      1      
iter:  49  11:37:00  -7.33  -4.48  -564.763054    2      1      
iter:  50  11:39:50  -7.34  -4.39  -564.763386    2      1      
iter:  51  11:42:40  -7.31  -4.36  -564.762961    2      1      
iter:  52  11:45:31  -7.41  -4.26  -564.763122    2      1      

Converged after 52 iterations.

Dipole moment: (-45.161769, -27.195701, 0.169398) |e|*Ang

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

Kinetic:       +341.346107
Potential:     -465.948641
External:        +0.000000
XC:            -466.538309
Entropy (-ST):   -2.956276
Local:          +27.855858
--------------------------
Free energy:   -566.241260
Extrapolated:  -564.763122

Fermi level: -5.85884

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.90939    0.13861
  0   328     -5.85979    0.11164
  0   329     -5.85623    0.10967
  0   330     -5.84933    0.10583

  1   327     -5.91346    0.28145
  1   328     -5.89755    0.26471
  1   329     -5.89321    0.26005
  1   330     -5.87635    0.24163



Forces in eV/Ang:
  0 O    -0.00000    0.00561    1.72288
  1 Mn    0.00000   -0.04649   -2.46401
  2 Mn    0.00000   -0.00124    2.77168
  3 O    -0.91781   -0.00225   -1.01896
  4 O     0.91781   -0.00225   -1.01896
  5 O     0.00000   -0.00467    0.35100
  6 O     0.00000   -0.03458   -0.70234
  7 Mn   -0.00000    0.16629    0.24980
  8 Mn   -0.00000    0.01538   -0.64799
  9 O     0.02679   -0.05218   -0.01688
 10 O    -0.02679   -0.05218   -0.01688
 11 O    -0.00000    0.18528    0.33403
 12 O    -0.00000    0.02470   -0.03647
 13 Mn    0.00000   -0.02260   -0.00330
 14 Mn   -0.00000    0.01417    0.01822
 15 O    -0.00675    0.00136   -0.00379
 16 O     0.00675    0.00136   -0.00379
 17 O    -0.00000    0.03042    0.05224
 18 O    -0.00000    0.01879    0.01015
 19 Mn   -0.00000    0.02077    0.00153
 20 Mn   -0.00000    0.01569   -0.05023
 21 O     0.01361    0.04372    0.03725
 22 O    -0.01361    0.04372    0.03725
 23 O     0.00000    0.00754    0.00050
 24 O     0.00000   -0.01245    1.68580
 25 Mn   -0.00000    0.02759   -2.49315
 26 Mn    0.00000   -0.00007    2.76610
 27 O    -0.92245   -0.00057   -1.01963
 28 O     0.92245   -0.00057   -1.01963
 29 O    -0.00000    0.00922    0.40162
 30 O    -0.00000    0.04810   -0.69167
 31 Mn    0.00000   -0.01162    0.29987
 32 Mn    0.00000   -0.08933   -0.31106
 33 O     0.02732    0.01671   -0.04619
 34 O    -0.02732    0.01671   -0.04619
 35 O     0.00000   -0.27477    0.32137
 36 O    -0.00000    0.00204    0.04977
 37 Mn   -0.00000    0.02218   -0.03880
 38 Mn   -0.00000    0.01075    0.01429
 39 O    -0.02858   -0.00612    0.00963
 40 O     0.02858   -0.00612    0.00963
 41 O     0.00000   -0.00022   -0.01044
 42 O     0.00000   -0.01491    0.00964
 43 Mn    0.00000   -0.02378   -0.00150
 44 Mn   -0.00000    0.01257    0.08702
 45 O    -0.00709   -0.06888   -0.02781
 46 O     0.00709   -0.06888   -0.02781
 47 O    -0.00000    0.06291    0.05870
 48 O    -0.00000    0.01039    1.66302
 49 Mn   -0.00000    0.01266   -2.39366
 50 Mn   -0.00000    0.00124    2.74331
 51 O    -0.91726    0.00277   -1.01733
 52 O     0.91726    0.00277   -1.01733
 53 O    -0.00000    0.00708    0.46855
 54 O     0.00000   -0.01219   -0.63194
 55 Mn    0.00000   -0.15549    0.23867
 56 Mn   -0.00000    0.03895   -0.09177
 57 O    -0.02406    0.03604    0.04290
 58 O     0.02406    0.03604    0.04290
 59 O    -0.00000    0.07820    0.35342
 60 O     0.00000   -0.02695    0.04658
 61 Mn    0.00000   -0.00939   -0.05912
 62 Mn    0.00000   -0.00676   -0.00030
 63 O     0.00561   -0.00488    0.00679
 64 O    -0.00561   -0.00488    0.00679
 65 O    -0.00000    0.00700   -0.04454
 66 O    -0.00000    0.00743   -0.02155
 67 Mn    0.00000   -0.00119   -0.00844
 68 Mn    0.00000   -0.00342    0.05476
 69 O     0.01071   -0.00381    0.00968
 70 O    -0.01071   -0.00381    0.00968
 71 O     0.00000   -0.01629   -0.02109
 72 N    -0.00000    0.08568    0.19764
 73 N     0.00000   -0.10673   -0.09942

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    1.536036   23.420357    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.939437   24.446392    ( 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  -3.55   +inf  -565.977643    4      1      
iter:   2  12:04:58  -1.10  -2.14  -695.566027    3      1      
iter:   3  12:07:53  -2.07  -1.19  -587.670458    3      1      
iter:   4  12:10:47  -2.04  -1.56  -567.086422    3      1      
iter:   5  12:13:41  -2.32  -2.05  -565.125611    3      1      
iter:   6  12:16:35  -2.63  -2.44  -564.789315    3      1      
iter:   7  12:19:29  -2.65  -2.98  -565.628057    3      1      
iter:   8  12:22:23  -3.19  -2.22  -564.824348    3      1      
iter:   9  12:25:16  -3.60  -2.80  -564.793149    3      1      
iter:  10  12:28:11  -3.86  -2.90  -564.789875    3      1      
iter:  11  12:31:05  -4.08  -3.05  -564.811219    2      1      
iter:  12  12:33:59  -4.21  -2.86  -564.768447    3      1      
iter:  13  12:36:52  -4.60  -3.48  -564.766161    3      1      
iter:  14  12:39:47  -4.79  -3.49  -564.766029    2      1      
iter:  15  12:42:41  -4.95  -3.73  -564.772452    3      1      
iter:  16  12:45:36  -5.09  -3.32  -564.767314    3      1      
iter:  17  12:48:30  -5.24  -3.63  -564.764715    2      1      
iter:  18  12:51:24  -5.41  -3.75  -564.768439    2      1      
iter:  19  12:54:18  -5.62  -3.45  -564.767084    3      1      
iter:  20  12:57:12  -5.86  -3.62  -564.766127    2      1      
iter:  21  13:00:05  -5.46  -3.63  -564.765826    3      1      
iter:  22  13:02:59  -5.54  -3.70  -564.766062    3      1      
iter:  23  13:05:52  -5.96  -3.79  -564.766839    2      1      
iter:  24  13:08:47  -5.81  -3.59  -564.764933    2      1      
iter:  25  13:11:42  -6.01  -3.86  -564.765242    3      1      
iter:  26  13:14:36  -6.60  -3.77  -564.765419    2      1      
iter:  27  13:17:30  -5.50  -3.77  -564.768062    2      1      
iter:  28  13:20:23  -5.50  -3.40  -564.765759    2      1      
iter:  29  13:23:17  -5.86  -3.65  -564.764455    2      1      
iter:  30  13:26:12  -5.86  -3.84  -564.764949    2      1      
iter:  31  13:29:03  -5.56  -3.81  -564.766449    2      1      
iter:  32  13:31:52  -5.69  -3.60  -564.763820    2      1      
iter:  33  13:34:41  -5.49  -3.83  -564.764258    2      1      
iter:  34  13:37:31  -5.53  -3.71  -564.764100    3      1      
iter:  35  13:40:19  -5.87  -3.48  -564.764133    2      1      
iter:  36  13:43:09  -6.49  -3.91  -564.764037    2      1      
iter:  37  13:45:57  -6.39  -3.96  -564.763940    2      1      
iter:  38  13:48:46  -6.70  -4.03  -564.763748    2      1      
iter:  39  13:51:36  -6.52  -4.11  -564.763218    2      1      
iter:  40  13:54:25  -6.63  -4.04  -564.763365    2      1      
iter:  41  13:57:13  -5.98  -4.24  -564.764246    2      1      
iter:  42  14:00:02  -6.14  -3.60  -564.763514    2      1      
iter:  43  14:02:52  -6.83  -4.26  -564.763222    2      1      
iter:  44  14:05:40  -6.82  -4.55  -564.763114    2      1      
iter:  45  14:08:29  -7.16  -4.45  -564.763120    2      1      
iter:  46  14:11:18  -7.48  -4.69  -564.763116    2      1      

Converged after 46 iterations.

Dipole moment: (-45.161665, -27.189631, 0.161271) |e|*Ang

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

Kinetic:       +341.651211
Potential:     -466.178122
External:        +0.000000
XC:            -466.617846
Entropy (-ST):   -2.956590
Local:          +27.859936
--------------------------
Free energy:   -566.241411
Extrapolated:  -564.763116

Fermi level: -5.86572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.91652    0.13874
  0   328     -5.86665    0.11162
  0   329     -5.86305    0.10962
  0   330     -5.85601    0.10572

  1   327     -5.91987    0.28096
  1   328     -5.90440    0.26467
  1   329     -5.90015    0.26010
  1   330     -5.88340    0.24181



Forces in eV/Ang:
  0 O    -0.00000    0.00551    1.72530
  1 Mn    0.00000   -0.04638   -2.46140
  2 Mn    0.00000   -0.00106    2.77364
  3 O    -0.91738   -0.00224   -1.01808
  4 O     0.91738   -0.00224   -1.01808
  5 O     0.00000   -0.00466    0.35097
  6 O     0.00000   -0.03451   -0.70204
  7 Mn   -0.00000    0.16634    0.24971
  8 Mn   -0.00000    0.01575   -0.64743
  9 O     0.02649   -0.05206   -0.01663
 10 O    -0.02649   -0.05206   -0.01663
 11 O    -0.00000    0.18545    0.33406
 12 O    -0.00000    0.02495   -0.03708
 13 Mn    0.00000   -0.02336   -0.00304
 14 Mn   -0.00000    0.01403    0.01835
 15 O    -0.00632    0.00190   -0.00303
 16 O     0.00632    0.00190   -0.00303
 17 O    -0.00000    0.03007    0.05519
 18 O    -0.00000    0.01886    0.01117
 19 Mn   -0.00000    0.02171    0.00088
 20 Mn   -0.00000    0.01502   -0.05573
 21 O     0.01371    0.04354    0.03298
 22 O    -0.01371    0.04354    0.03298
 23 O     0.00000    0.00660   -0.01378
 24 O     0.00000   -0.01225    1.68816
 25 Mn   -0.00000    0.02768   -2.49033
 26 Mn    0.00000   -0.00019    2.76802
 27 O    -0.92202   -0.00057   -1.01870
 28 O     0.92202   -0.00057   -1.01870
 29 O    -0.00000    0.00916    0.40161
 30 O    -0.00000    0.04813   -0.69133
 31 Mn    0.00000   -0.01155    0.30016
 32 Mn    0.00000   -0.08967   -0.31009
 33 O     0.02713    0.01677   -0.04595
 34 O    -0.02713    0.01677   -0.04595
 35 O     0.00000   -0.27491    0.32142
 36 O     0.00000    0.00147    0.04875
 37 Mn   -0.00000    0.02239   -0.03868
 38 Mn   -0.00000    0.01172    0.01461
 39 O    -0.02769   -0.00612    0.01021
 40 O     0.02769   -0.00612    0.01021
 41 O     0.00000   -0.00001   -0.00891
 42 O     0.00000   -0.01501    0.01074
 43 Mn    0.00000   -0.02403   -0.00388
 44 Mn   -0.00000    0.01218    0.07912
 45 O    -0.00702   -0.06772   -0.03336
 46 O     0.00702   -0.06772   -0.03336
 47 O    -0.00000    0.06503    0.04923
 48 O    -0.00000    0.01027    1.66481
 49 Mn   -0.00000    0.01242   -2.39118
 50 Mn   -0.00000    0.00122    2.74555
 51 O    -0.91683    0.00276   -1.01644
 52 O     0.91683    0.00276   -1.01644
 53 O    -0.00000    0.00712    0.46839
 54 O     0.00000   -0.01227   -0.63137
 55 Mn    0.00000   -0.15565    0.23851
 56 Mn   -0.00000    0.03894   -0.09121
 57 O    -0.02438    0.03587    0.04295
 58 O     0.02438    0.03587    0.04295
 59 O    -0.00000    0.07814    0.35282
 60 O     0.00000   -0.02652    0.04585
 61 Mn    0.00000   -0.00951   -0.05900
 62 Mn    0.00000   -0.00765    0.00039
 63 O     0.00582   -0.00536    0.00741
 64 O    -0.00582   -0.00536    0.00741
 65 O    -0.00000    0.00707   -0.04353
 66 O    -0.00000    0.00729   -0.02028
 67 Mn    0.00000   -0.00171   -0.00720
 68 Mn    0.00000   -0.00222    0.04963
 69 O     0.01012   -0.00424    0.00772
 70 O    -0.01012   -0.00424    0.00772
 71 O     0.00000   -0.01796   -0.02944
 72 N     0.00000   -0.02811   -0.09312
 73 N    -0.00000    0.02186    0.21085

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    1.536784   23.420961    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.939580   24.448214    ( 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  14:28:21  -4.08   +inf  -564.868049    3      1      
iter:   2  14:31:17  -2.66  -2.71  -567.923389    4      1      
iter:   3  14:34:12  -3.01  -1.95  -565.317165    4      1      
iter:   4  14:37:07  -3.45  -2.30  -564.837135    3      1      
iter:   5  14:40:00  -3.91  -2.79  -564.764522    3      1      
iter:   6  14:42:54  -4.27  -3.56  -564.764614    3      1      
iter:   7  14:45:49  -4.52  -3.79  -564.765352    2      1      
iter:   8  14:48:44  -4.85  -3.78  -564.764423    2      1      
iter:   9  14:51:41  -5.04  -3.93  -564.762783    2      1      
iter:  10  14:54:37  -5.38  -3.75  -564.763674    2      1      
iter:  11  14:57:31  -5.49  -4.21  -564.763483    2      1      
iter:  12  15:00:27  -5.68  -4.49  -564.763650    2      1      
iter:  13  15:03:21  -5.80  -4.06  -564.763449    2      1      
iter:  14  15:06:15  -6.07  -4.23  -564.763351    2      1      
iter:  15  15:09:10  -6.18  -4.17  -564.764250    2      1      
iter:  16  15:12:04  -6.14  -4.11  -564.763260    2      1      
iter:  17  15:14:59  -6.61  -4.30  -564.763447    2      1      
iter:  18  15:17:52  -6.80  -4.40  -564.763385    2      1      
iter:  19  15:20:46  -6.57  -4.58  -564.763606    2      1      
iter:  20  15:23:40  -6.63  -4.20  -564.763532    2      1      
iter:  21  15:26:34  -6.98  -4.36  -564.763224    2      1      
iter:  22  15:29:27  -7.27  -4.34  -564.763429    2      1      
iter:  23  15:32:21  -6.97  -4.80  -564.763526    2      1      
iter:  24  15:35:16  -7.33  -4.34  -564.763316    2      1      
iter:  25  15:38:11  -7.69  -4.76  -564.763437    2      1      

Converged after 25 iterations.

Dipole moment: (-45.161542, -27.192024, 0.164542) |e|*Ang

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

Kinetic:       +341.485830
Potential:     -466.045127
External:        +0.000000
XC:            -466.585014
Entropy (-ST):   -2.956410
Local:          +27.859078
--------------------------
Free energy:   -566.241642
Extrapolated:  -564.763437

Fermi level: -5.86287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.91359    0.13870
  0   328     -5.86372    0.11158
  0   329     -5.86006    0.10955
  0   330     -5.85302    0.10564

  1   327     -5.91672    0.28065
  1   328     -5.90160    0.26473
  1   329     -5.89751    0.26034
  1   330     -5.88046    0.24172



Forces in eV/Ang:
  0 O    -0.00000    0.00820    1.72332
  1 Mn    0.00000   -0.04442   -2.46109
  2 Mn   -0.00000    0.00087    2.77326
  3 O    -0.91831   -0.00125   -1.01831
  4 O     0.91831   -0.00125   -1.01831
  5 O     0.00000   -0.00315    0.35043
  6 O     0.00000   -0.03415   -0.70237
  7 Mn   -0.00000    0.16768    0.24963
  8 Mn   -0.00000    0.01737   -0.64740
  9 O     0.02690   -0.05112   -0.01656
 10 O    -0.02690   -0.05112   -0.01656
 11 O    -0.00000    0.18579    0.33417
 12 O    -0.00000    0.02515   -0.03664
 13 Mn    0.00000   -0.02351   -0.00304
 14 Mn   -0.00000    0.01453    0.01967
 15 O    -0.00675    0.00208   -0.00249
 16 O     0.00675    0.00208   -0.00249
 17 O    -0.00000    0.03012    0.05453
 18 O    -0.00000    0.01898    0.00934
 19 Mn   -0.00000    0.02256    0.00773
 20 Mn   -0.00000    0.01584   -0.05580
 21 O     0.01389    0.04437    0.03959
 22 O    -0.01389    0.04437    0.03959
 23 O     0.00000    0.00712   -0.00398
 24 O     0.00000   -0.01441    1.68609
 25 Mn   -0.00000    0.02813   -2.49472
 26 Mn    0.00000   -0.00180    2.76770
 27 O    -0.92281   -0.00033   -1.01869
 28 O     0.92281   -0.00033   -1.01869
 29 O    -0.00000    0.00795    0.40094
 30 O    -0.00000    0.04777   -0.69200
 31 Mn    0.00000   -0.01153    0.30060
 32 Mn    0.00000   -0.09131   -0.31027
 33 O     0.02767    0.01680   -0.04608
 34 O    -0.02767    0.01680   -0.04608
 35 O     0.00000   -0.27532    0.32140
 36 O     0.00000    0.00073    0.04855
 37 Mn   -0.00000    0.02201   -0.03892
 38 Mn   -0.00000    0.01106    0.01562
 39 O    -0.02811   -0.00642    0.01082
 40 O     0.02811   -0.00642    0.01082
 41 O     0.00000   -0.00026   -0.00807
 42 O     0.00000   -0.01528    0.00918
 43 Mn    0.00000   -0.02410    0.00319
 44 Mn   -0.00000    0.01152    0.08213
 45 O    -0.00741   -0.06840   -0.02445
 46 O     0.00741   -0.06840   -0.02445
 47 O    -0.00000    0.06382    0.05626
 48 O    -0.00000    0.00962    1.66325
 49 Mn   -0.00000    0.01005   -2.39198
 50 Mn   -0.00000    0.00087    2.74486
 51 O    -0.91772    0.00153   -1.01667
 52 O     0.91772    0.00153   -1.01667
 53 O    -0.00000    0.00675    0.46715
 54 O     0.00000   -0.01231   -0.63082
 55 Mn    0.00000   -0.15699    0.23840
 56 Mn   -0.00000    0.03910   -0.09134
 57 O    -0.02394    0.03489    0.04299
 58 O     0.02394    0.03489    0.04299
 59 O    -0.00000    0.07824    0.35299
 60 O     0.00000   -0.02622    0.04573
 61 Mn    0.00000   -0.00816   -0.05696
 62 Mn    0.00000   -0.00726    0.00103
 63 O     0.00535   -0.00533    0.00780
 64 O    -0.00535   -0.00533    0.00780
 65 O    -0.00000    0.00711   -0.04290
 66 O    -0.00000    0.00742   -0.02153
 67 Mn    0.00000   -0.00235   -0.00113
 68 Mn    0.00000   -0.00215    0.05246
 69 O     0.01081   -0.00427    0.01203
 70 O    -0.01081   -0.00427    0.01203
 71 O     0.00000   -0.01707   -0.02114
 72 N    -0.00000    0.00094    0.00658
 73 N     0.00000   -0.03471    0.08408

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    1.542752   23.428349    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.938784   24.456500    ( 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  16:27:57  -3.31   +inf  -564.774200    3      1      
iter:   2  16:30:54  -3.56  -3.25  -564.880407    3      1      
iter:   3  16:33:49  -3.85  -2.73  -564.895912    3      1      
iter:   4  16:36:44  -4.09  -2.65  -564.776614    3      1      
iter:   5  16:39:38  -4.54  -3.11  -564.764994    3      1      
iter:   6  16:42:32  -4.91  -3.72  -564.764731    2      1      
iter:   7  16:45:26  -5.10  -3.74  -564.764006    2      1      
iter:   8  16:48:21  -5.06  -4.11  -564.765777    3      1      
iter:   9  16:51:15  -5.03  -3.61  -564.765130    2      1      
iter:  10  16:54:10  -4.98  -3.81  -564.763699    2      1      
iter:  11  16:57:05  -5.07  -3.54  -564.769706    3      1      
iter:  12  17:00:00  -5.02  -3.46  -564.764406    3      1      
iter:  13  17:02:54  -5.58  -4.05  -564.764982    2      1      
iter:  14  17:05:49  -5.83  -3.94  -564.764271    2      1      
iter:  15  17:08:45  -6.23  -4.14  -564.764312    2      1      
iter:  16  17:11:41  -6.59  -4.20  -564.763962    1      1      
iter:  17  17:14:36  -6.74  -4.11  -564.764494    2      1      
iter:  18  17:17:31  -6.43  -4.09  -564.764035    2      1      
iter:  19  17:20:25  -5.83  -4.04  -564.764446    2      1      
iter:  20  17:23:20  -6.33  -4.40  -564.763928    2      1      
iter:  21  17:26:13  -6.17  -4.33  -564.763828    2      1      
iter:  22  17:29:06  -6.69  -4.05  -564.764489    2      1      
iter:  23  17:32:00  -7.18  -4.10  -564.764016    2      1      
iter:  24  17:34:54  -7.70  -4.63  -564.764139    2      1      

Converged after 24 iterations.

Dipole moment: (-45.161574, -27.186487, 0.160287) |e|*Ang

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

Kinetic:       +341.745261
Potential:     -466.256855
External:        +0.000000
XC:            -466.636636
Entropy (-ST):   -2.956302
Local:          +27.862241
--------------------------
Free energy:   -566.242290
Extrapolated:  -564.764139

Fermi level: -5.86714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.91781    0.13868
  0   328     -5.86812    0.11166
  0   329     -5.86439    0.10959
  0   330     -5.85743    0.10572

  1   327     -5.92118    0.28085
  1   328     -5.90594    0.26481
  1   329     -5.90174    0.26029
  1   330     -5.88464    0.24162



Forces in eV/Ang:
  0 O    -0.00000    0.00673    1.72308
  1 Mn    0.00000   -0.04467   -2.46365
  2 Mn   -0.00000    0.00068    2.77367
  3 O    -0.91817   -0.00143   -1.01884
  4 O     0.91817   -0.00143   -1.01884
  5 O     0.00000   -0.00401    0.35044
  6 O     0.00000   -0.03451   -0.70294
  7 Mn   -0.00000    0.16701    0.24948
  8 Mn   -0.00000    0.01669   -0.64750
  9 O     0.02666   -0.05184   -0.01664
 10 O    -0.02666   -0.05184   -0.01664
 11 O    -0.00000    0.18554    0.33458
 12 O    -0.00000    0.02511   -0.03657
 13 Mn    0.00000   -0.02419   -0.00302
 14 Mn   -0.00000    0.01466    0.01916
 15 O    -0.00633    0.00225   -0.00215
 16 O     0.00633    0.00225   -0.00215
 17 O    -0.00000    0.02953    0.05518
 18 O    -0.00000    0.01890    0.00984
 19 Mn   -0.00000    0.02320    0.00544
 20 Mn   -0.00000    0.01930   -0.05886
 21 O     0.01329    0.04545    0.03879
 22 O    -0.01329    0.04545    0.03879
 23 O     0.00000    0.00656   -0.01162
 24 O     0.00000   -0.01333    1.68584
 25 Mn   -0.00000    0.02792   -2.49579
 26 Mn    0.00000   -0.00170    2.76809
 27 O    -0.92243   -0.00040   -1.01909
 28 O     0.92243   -0.00040   -1.01909
 29 O    -0.00000    0.00858    0.40113
 30 O    -0.00000    0.04818   -0.69242
 31 Mn    0.00000   -0.01141    0.30014
 32 Mn    0.00000   -0.09048   -0.31031
 33 O     0.02743    0.01684   -0.04609
 34 O    -0.02743    0.01684   -0.04609
 35 O     0.00000   -0.27497    0.32186
 36 O     0.00000    0.00101    0.04883
 37 Mn   -0.00000    0.02247   -0.03875
 38 Mn   -0.00000    0.01141    0.01524
 39 O    -0.02761   -0.00621    0.01111
 40 O     0.02761   -0.00621    0.01111
 41 O     0.00000   -0.00028   -0.00867
 42 O     0.00000   -0.01509    0.00947
 43 Mn    0.00000   -0.02471    0.00062
 44 Mn   -0.00000    0.01083    0.08100
 45 O    -0.00704   -0.06885   -0.02913
 46 O     0.00704   -0.06885   -0.02913
 47 O    -0.00000    0.06493    0.05090
 48 O    -0.00000    0.01013    1.66317
 49 Mn   -0.00000    0.01043   -2.39407
 50 Mn   -0.00000    0.00090    2.74543
 51 O    -0.91757    0.00180   -1.01714
 52 O     0.91757    0.00180   -1.01714
 53 O    -0.00000    0.00700    0.46736
 54 O     0.00000   -0.01233   -0.63151
 55 Mn    0.00000   -0.15647    0.23838
 56 Mn   -0.00000    0.03898   -0.09129
 57 O    -0.02417    0.03554    0.04298
 58 O     0.02417    0.03554    0.04298
 59 O    -0.00000    0.07812    0.35315
 60 O     0.00000   -0.02646    0.04565
 61 Mn    0.00000   -0.00813   -0.05688
 62 Mn    0.00000   -0.00819    0.00075
 63 O     0.00584   -0.00551    0.00815
 64 O    -0.00584   -0.00551    0.00815
 65 O    -0.00000    0.00709   -0.04307
 66 O    -0.00000    0.00741   -0.02119
 67 Mn    0.00000   -0.00237   -0.00360
 68 Mn    0.00000   -0.00302    0.05110
 69 O     0.01121   -0.00388    0.00963
 70 O    -0.01121   -0.00388    0.00963
 71 O     0.00000   -0.01786   -0.02658
 72 N     0.00000   -0.10341   -0.18941
 73 N     0.00000   -0.00831    0.22424

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    1.553872   23.439934    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.939192   24.478240    ( 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  19:25:38  -2.67   +inf  -564.840689    3      1      
iter:   2  19:28:35  -2.65  -2.68  -568.070783    4      1      
iter:   3  19:31:30  -2.87  -1.96  -565.642352    3      1      
iter:   4  19:34:24  -3.32  -2.21  -564.816520    3      1      
iter:   5  19:37:18  -3.80  -2.87  -564.774979    3      1      
iter:   6  19:40:11  -4.21  -3.31  -564.773061    3      1      
iter:   7  19:43:05  -4.45  -3.39  -564.771365    3      1      
iter:   8  19:45:58  -4.39  -3.64  -564.770583    3      1      
iter:   9  19:48:53  -4.69  -3.32  -564.783208    3      1      
iter:  10  19:51:48  -4.50  -3.13  -564.774675    2      1      
iter:  11  19:54:42  -4.24  -3.32  -564.773862    3      1      
iter:  12  19:57:36  -4.55  -3.19  -564.768576    3      1      
iter:  13  20:00:29  -4.79  -3.63  -564.770095    3      1      
iter:  14  20:03:23  -5.12  -3.44  -564.769578    2      1      
iter:  15  20:06:17  -5.35  -3.49  -564.768447    2      1      
iter:  16  20:09:12  -5.57  -3.45  -564.768178    3      1      
iter:  17  20:12:06  -5.00  -3.74  -564.783917    3      1      
iter:  18  20:15:00  -5.07  -3.09  -564.767324    3      1      
iter:  19  20:17:52  -5.46  -3.56  -564.768315    2      1      
iter:  20  20:20:46  -5.50  -3.91  -564.768175    2      1      
iter:  21  20:23:39  -5.60  -3.68  -564.770166    3      1      
iter:  22  20:26:32  -5.70  -3.51  -564.766610    3      1      
iter:  23  20:29:27  -5.70  -3.70  -564.768011    3      1      
iter:  24  20:32:22  -5.34  -3.63  -564.777024    3      1      
iter:  25  20:35:17  -5.40  -3.22  -564.767475    3      1      
iter:  26  20:38:12  -5.86  -4.01  -564.766588    2      1      
iter:  27  20:41:05  -5.90  -3.98  -564.766911    2      1      
iter:  28  20:44:00  -6.02  -3.70  -564.767931    2      1      
iter:  29  20:46:53  -6.30  -4.02  -564.767365    2      1      
iter:  30  20:49:48  -6.07  -4.08  -564.767568    2      1      
iter:  31  20:52:42  -5.97  -3.65  -564.767727    2      1      
iter:  32  20:55:37  -6.09  -3.95  -564.768132    2      1      
iter:  33  20:58:32  -6.15  -3.94  -564.768014    3      1      
iter:  34  21:01:25  -6.06  -3.81  -564.766496    3      1      
iter:  35  21:04:18  -6.42  -3.97  -564.767011    2      1      
iter:  36  21:07:12  -6.53  -4.25  -564.767600    2      1      
iter:  37  21:10:06  -6.46  -3.98  -564.766881    2      1      
iter:  38  21:13:00  -6.67  -3.91  -564.766726    2      1      
iter:  39  21:15:55  -6.70  -4.15  -564.766887    2      1      
iter:  40  21:18:51  -6.37  -4.08  -564.767820    2      1      
iter:  41  21:21:46  -6.56  -3.97  -564.766960    2      1      
iter:  42  21:24:41  -6.82  -4.20  -564.766861    2      1      
iter:  43  21:27:34  -6.64  -4.05  -564.767676    2      1      
iter:  44  21:30:28  -6.90  -3.96  -564.767176    2      1      
iter:  45  21:33:21  -7.17  -4.45  -564.767118    2      1      
iter:  46  21:36:15  -6.80  -4.33  -564.766836    2      1      
iter:  47  21:39:10  -6.81  -4.15  -564.767251    2      1      
iter:  48  21:42:05  -6.99  -4.33  -564.767317    2      1      
iter:  49  21:45:00  -6.74  -4.23  -564.766792    2      1      
iter:  50  21:47:54  -6.87  -3.88  -564.766954    2      1      
iter:  51  21:50:48  -7.27  -4.41  -564.767011    2      1      
iter:  52  21:53:38  -7.25  -4.56  -564.767109    2      1      
iter:  53  21:56:28  -7.23  -4.34  -564.766848    2      1      
iter:  54  21:59:18  -7.26  -4.49  -564.766940    2      1      
iter:  55  22:02:08  -6.76  -4.38  -564.768183    2      1      
iter:  56  22:04:57  -6.77  -3.83  -564.767058    2      1      
iter:  57  22:07:47  -7.11  -4.41  -564.766960    2      1      
iter:  58  22:10:37  -7.35  -4.48  -564.766955    2      1      
iter:  59  22:13:27  -7.46  -4.48  -564.767117    2      1      

Converged after 59 iterations.

Dipole moment: (-45.161666, -27.186084, 0.163608) |e|*Ang

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

Kinetic:       +340.782269
Potential:     -465.494633
External:        +0.000000
XC:            -466.435293
Entropy (-ST):   -2.956267
Local:          +27.858673
--------------------------
Free energy:   -566.245250
Extrapolated:  -564.767117

Fermi level: -5.86424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.91503    0.13874
  0   328     -5.86537    0.11174
  0   329     -5.86141    0.10954
  0   330     -5.85435    0.10562

  1   327     -5.91786    0.28041
  1   328     -5.90305    0.26481
  1   329     -5.89881    0.26025
  1   330     -5.88172    0.24160



Forces in eV/Ang:
  0 O    -0.00000    0.00579    1.72266
  1 Mn    0.00000   -0.04579   -2.46512
  2 Mn    0.00000   -0.00048    2.77265
  3 O    -0.91744   -0.00214   -1.01873
  4 O     0.91744   -0.00214   -1.01873
  5 O     0.00000   -0.00450    0.34996
  6 O     0.00000   -0.03465   -0.70249
  7 Mn   -0.00000    0.16661    0.24933
  8 Mn   -0.00000    0.01621   -0.64767
  9 O     0.02670   -0.05180   -0.01707
 10 O    -0.02670   -0.05180   -0.01707
 11 O    -0.00000    0.18566    0.33397
 12 O    -0.00000    0.02535   -0.03662
 13 Mn    0.00000   -0.02551   -0.00343
 14 Mn   -0.00000    0.01489    0.01890
 15 O    -0.00618    0.00309   -0.00151
 16 O     0.00618    0.00309   -0.00151
 17 O    -0.00000    0.02886    0.05749
 18 O    -0.00000    0.01945    0.01111
 19 Mn   -0.00000    0.02376    0.01231
 20 Mn   -0.00000    0.02378   -0.06868
 21 O     0.00997    0.05042    0.04826
 22 O    -0.00997    0.05042    0.04826
 23 O     0.00000    0.00687   -0.00387
 24 O     0.00000   -0.01244    1.68549
 25 Mn   -0.00000    0.02776   -2.49486
 26 Mn    0.00000   -0.00066    2.76702
 27 O    -0.92193   -0.00051   -1.01917
 28 O     0.92193   -0.00051   -1.01917
 29 O    -0.00000    0.00904    0.40048
 30 O    -0.00000    0.04826   -0.69189
 31 Mn    0.00000   -0.01154    0.29984
 32 Mn    0.00000   -0.09023   -0.31049
 33 O     0.02734    0.01676   -0.04634
 34 O    -0.02734    0.01676   -0.04634
 35 O     0.00000   -0.27516    0.32128
 36 O     0.00000    0.00061    0.04834
 37 Mn   -0.00000    0.02364   -0.03910
 38 Mn   -0.00000    0.01196    0.01505
 39 O    -0.02705   -0.00621    0.01187
 40 O     0.02705   -0.00621    0.01187
 41 O     0.00000   -0.00058   -0.00615
 42 O     0.00000   -0.01590    0.01066
 43 Mn    0.00000   -0.02466    0.00834
 44 Mn   -0.00000    0.01124    0.08413
 45 O    -0.00996   -0.07175   -0.02218
 46 O     0.00996   -0.07175   -0.02218
 47 O    -0.00000    0.06391    0.05646
 48 O    -0.00000    0.01016    1.66242
 49 Mn   -0.00000    0.01177   -2.39539
 50 Mn   -0.00000    0.00107    2.74471
 51 O    -0.91686    0.00260   -1.01707
 52 O     0.91686    0.00260   -1.01707
 53 O    -0.00000    0.00704    0.46678
 54 O     0.00000   -0.01228   -0.63191
 55 Mn    0.00000   -0.15594    0.23816
 56 Mn   -0.00000    0.03925   -0.09158
 57 O    -0.02417    0.03559    0.04259
 58 O     0.02417    0.03559    0.04259
 59 O    -0.00000    0.07817    0.35256
 60 O     0.00000   -0.02638    0.04468
 61 Mn    0.00000   -0.00789   -0.05630
 62 Mn    0.00000   -0.00947    0.00071
 63 O     0.00613   -0.00601    0.00872
 64 O    -0.00613   -0.00601    0.00872
 65 O    -0.00000    0.00728   -0.04054
 66 O    -0.00000    0.00778   -0.01997
 67 Mn    0.00000   -0.00309    0.00202
 68 Mn    0.00000   -0.00536    0.05315
 69 O     0.01020   -0.00425    0.01205
 70 O    -0.01020   -0.00425    0.01205
 71 O     0.00000   -0.01703   -0.02149
 72 N    -0.00000    0.21285    0.49942
 73 N     0.00000   -0.23408   -0.45827

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    1.567237   23.455957    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.937335   24.497141    ( 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  22:30:30  -2.66   +inf  -564.855104    3      1      
iter:   2  22:33:26  -2.50  -2.72  -571.871456    4      1      
iter:   3  22:36:22  -2.72  -1.83  -565.957037    3      1      
iter:   4  22:39:17  -3.15  -2.19  -564.836849    3      1      
iter:   5  22:42:11  -3.64  -2.85  -564.781237    3      1      
iter:   6  22:45:05  -3.96  -3.19  -564.773532    3      1      
iter:   7  22:47:59  -4.10  -3.55  -564.772118    3      1      
iter:   8  22:50:53  -4.41  -3.55  -564.775624    2      1      
iter:   9  22:53:48  -4.47  -3.42  -564.780964    3      1      
iter:  10  22:56:43  -4.15  -3.13  -564.775858    3      1      
iter:  11  22:59:38  -4.13  -3.30  -564.771182    2      1      
iter:  12  23:02:33  -4.50  -3.58  -564.773904    2      1      
iter:  13  23:05:28  -4.99  -3.54  -564.771547    2      1      
iter:  14  23:08:22  -5.17  -3.67  -564.769832    3      1      
iter:  15  23:11:17  -5.19  -3.57  -564.770859    3      1      
iter:  16  23:14:11  -5.45  -3.63  -564.770651    3      1      
iter:  17  23:17:06  -5.89  -3.93  -564.770823    2      1      
iter:  18  23:20:00  -6.27  -3.79  -564.769858    2      1      
iter:  19  23:22:55  -6.18  -4.20  -564.770361    2      1      
iter:  20  23:25:49  -5.76  -3.95  -564.774230    3      1      
iter:  21  23:28:43  -5.67  -3.55  -564.771310    3      1      
iter:  22  23:31:36  -5.46  -3.73  -564.769989    2      1      
iter:  23  23:34:30  -5.48  -3.69  -564.771772    2      1      
iter:  24  23:37:24  -5.77  -3.44  -564.770809    2      1      
iter:  25  23:40:19  -6.21  -3.83  -564.770389    2      1      
iter:  26  23:43:15  -6.44  -4.25  -564.769751    2      1      
iter:  27  23:46:11  -6.62  -4.06  -564.770134    2      1      
iter:  28  23:49:05  -6.37  -4.28  -564.770910    2      1      
iter:  29  23:52:01  -6.02  -3.96  -564.771834    2      1      
iter:  30  23:54:54  -5.90  -3.65  -564.770547    2      1      
iter:  31  23:57:48  -5.98  -3.57  -564.769543    2      1      
iter:  32  00:00:42  -6.19  -4.12  -564.770633    2      1      
iter:  33  00:03:37  -6.38  -3.93  -564.769916    2      1      
iter:  34  00:06:31  -6.97  -4.24  -564.769695    2      1      
iter:  35  00:09:27  -6.78  -4.34  -564.769723    2      1      
iter:  36  00:12:21  -6.30  -4.07  -564.772340    2      1      
iter:  37  00:15:16  -6.16  -3.58  -564.770391    2      1      
iter:  38  00:18:10  -6.34  -4.23  -564.769917    2      1      
iter:  39  00:21:05  -6.24  -3.94  -564.770096    3      1      
iter:  40  00:24:00  -6.73  -4.09  -564.770275    2      1      
iter:  41  00:26:54  -7.17  -4.31  -564.770208    2      1      
iter:  42  00:29:49  -6.62  -4.26  -564.769775    2      1      
iter:  43  00:32:43  -6.63  -3.78  -564.770013    2      1      
iter:  44  00:35:36  -6.90  -4.41  -564.770172    2      1      
iter:  45  00:38:26  -6.47  -4.19  -564.770202    2      1      
iter:  46  00:41:16  -6.60  -4.00  -564.769675    2      1      
iter:  47  00:44:06  -6.98  -4.29  -564.769838    2      1      
iter:  48  00:46:55  -6.83  -4.43  -564.770769    2      1      
iter:  49  00:49:45  -7.04  -3.92  -564.769916    2      1      
iter:  50  00:52:35  -7.64  -4.71  -564.769931    2      1      

Converged after 50 iterations.

Dipole moment: (-45.161696, -27.176920, 0.157575) |e|*Ang

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

Kinetic:       +341.163889
Potential:     -465.804295
External:        +0.000000
XC:            -466.512750
Entropy (-ST):   -2.956495
Local:          +27.861473
--------------------------
Free energy:   -566.248179
Extrapolated:  -564.769931

Fermi level: -5.86968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.92021    0.13860
  0   328     -5.87067    0.11166
  0   329     -5.86714    0.10970
  0   330     -5.86021    0.10586

  1   327     -5.92426    0.28141
  1   328     -5.90840    0.26472
  1   329     -5.90409    0.26009
  1   330     -5.88728    0.24173



Forces in eV/Ang:
  0 O    -0.00000    0.00750    1.72385
  1 Mn    0.00000   -0.04478   -2.46131
  2 Mn   -0.00000    0.00093    2.77446
  3 O    -0.91837   -0.00117   -1.01825
  4 O     0.91837   -0.00117   -1.01825
  5 O     0.00000   -0.00367    0.35148
  6 O     0.00000   -0.03424   -0.70207
  7 Mn   -0.00000    0.16695    0.25005
  8 Mn   -0.00000    0.01628   -0.64745
  9 O     0.02669   -0.05177   -0.01625
 10 O    -0.02669   -0.05177   -0.01625
 11 O    -0.00000    0.18543    0.33424
 12 O    -0.00000    0.02499   -0.03648
 13 Mn    0.00000   -0.02401   -0.00378
 14 Mn   -0.00000    0.01395    0.01806
 15 O    -0.00634    0.00149   -0.00312
 16 O     0.00634    0.00149   -0.00312
 17 O    -0.00000    0.02740    0.05462
 18 O    -0.00000    0.01854    0.00922
 19 Mn   -0.00000    0.02319    0.00249
 20 Mn   -0.00000    0.03082   -0.07746
 21 O     0.00975    0.05335    0.04695
 22 O    -0.00975    0.05335    0.04695
 23 O     0.00000    0.00660   -0.01372
 24 O     0.00000   -0.01385    1.68664
 25 Mn   -0.00000    0.02809   -2.49393
 26 Mn    0.00000   -0.00182    2.76892
 27 O    -0.92290   -0.00031   -1.01875
 28 O     0.92290   -0.00031   -1.01875
 29 O    -0.00000    0.00836    0.40224
 30 O    -0.00000    0.04785   -0.69164
 31 Mn    0.00000   -0.01154    0.30068
 32 Mn    0.00000   -0.09020   -0.31024
 33 O     0.02737    0.01678   -0.04569
 34 O    -0.02737    0.01678   -0.04569
 35 O     0.00000   -0.27490    0.32146
 36 O     0.00000    0.00142    0.04894
 37 Mn   -0.00000    0.02390   -0.03943
 38 Mn   -0.00000    0.01165    0.01426
 39 O    -0.02776   -0.00623    0.01022
 40 O     0.02776   -0.00623    0.01022
 41 O     0.00000    0.00031   -0.01100
 42 O     0.00000   -0.01498    0.00915
 43 Mn    0.00000   -0.02517   -0.00102
 44 Mn   -0.00000    0.01066    0.08430
 45 O    -0.00883   -0.07368   -0.03040
 46 O     0.00883   -0.07368   -0.03040
 47 O    -0.00000    0.06458    0.05037
 48 O    -0.00000    0.00984    1.66391
 49 Mn   -0.00000    0.01048   -2.39203
 50 Mn   -0.00000    0.00084    2.74600
 51 O    -0.91777    0.00143   -1.01660
 52 O     0.91777    0.00143   -1.01660
 53 O    -0.00000    0.00691    0.46888
 54 O     0.00000   -0.01229   -0.63042
 55 Mn    0.00000   -0.15628    0.23889
 56 Mn   -0.00000    0.03906   -0.09121
 57 O    -0.02418    0.03555    0.04334
 58 O     0.02418    0.03555    0.04334
 59 O    -0.00000    0.07816    0.35313
 60 O     0.00000   -0.02689    0.04582
 61 Mn    0.00000   -0.00905   -0.05884
 62 Mn    0.00000   -0.00728   -0.00042
 63 O     0.00557   -0.00505    0.00732
 64 O    -0.00557   -0.00505    0.00732
 65 O    -0.00000    0.00708   -0.04464
 66 O    -0.00000    0.00816   -0.02154
 67 Mn    0.00000   -0.00231   -0.00796
 68 Mn    0.00000   -0.00864    0.05207
 69 O     0.01186   -0.00358    0.00758
 70 O    -0.01186   -0.00358    0.00758
 71 O     0.00000   -0.01769   -0.02762
 72 N    -0.00000    0.07943    0.18925
 73 N     0.00000   -0.11088   -0.14480

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    1.580233   23.471209    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.935894   24.516719    ( 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  01:14:26  -2.64   +inf  -565.526772    4      1      
iter:   2  01:17:22  -1.39  -2.26  -646.386493    4      1      
iter:   3  01:20:18  -2.08  -1.35  -568.272266    3      1      
iter:   4  01:23:13  -2.54  -1.95  -565.605342    3      1      
iter:   5  01:26:08  -2.67  -2.22  -565.059712    3      1      
iter:   6  01:29:03  -3.01  -2.45  -564.798893    3      1      
iter:   7  01:31:57  -3.38  -2.91  -564.809840    3      1      
iter:   8  01:34:51  -3.76  -2.94  -564.783688    3      1      
iter:   9  01:37:45  -4.03  -3.19  -564.781112    3      1      
iter:  10  01:40:39  -4.25  -3.19  -564.783337    3      1      
iter:  11  01:43:34  -4.43  -3.34  -564.775201    2      1      
iter:  12  01:46:28  -4.31  -3.41  -564.778824    3      1      
iter:  13  01:49:22  -4.44  -3.36  -564.779844    2      1      
iter:  14  01:52:16  -4.32  -3.37  -564.775711    3      1      
iter:  15  01:55:11  -4.53  -3.43  -564.810972    3      1      
iter:  16  01:58:06  -4.80  -2.91  -564.773431    2      1      
iter:  17  02:01:01  -5.31  -3.69  -564.775071    2      1      
iter:  18  02:03:56  -5.77  -3.77  -564.774466    2      1      
iter:  19  02:06:50  -5.94  -3.82  -564.774027    2      1      
iter:  20  02:09:44  -5.77  -3.95  -564.775263    3      1      
iter:  21  02:12:38  -5.17  -3.67  -564.781910    3      1      
iter:  22  02:15:31  -5.27  -3.13  -564.776122    2      1      
iter:  23  02:18:25  -5.48  -3.56  -564.773552    2      1      
iter:  24  02:21:19  -5.76  -3.84  -564.773840    2      1      
iter:  25  02:24:14  -6.22  -3.93  -564.774246    2      1      
iter:  26  02:27:09  -6.37  -3.90  -564.773941    2      1      
iter:  27  02:30:05  -6.16  -3.82  -564.775631    2      1      
iter:  28  02:32:59  -5.71  -3.58  -564.773950    2      1      
iter:  29  02:35:53  -5.74  -3.48  -564.773772    2      1      
iter:  30  02:38:46  -5.79  -3.89  -564.773753    2      1      
iter:  31  02:41:41  -5.88  -3.81  -564.772530    2      1      
iter:  32  02:44:36  -6.12  -3.88  -564.773230    3      1      
iter:  33  02:47:32  -6.49  -3.84  -564.772659    2      1      
iter:  34  02:50:26  -6.08  -3.92  -564.775406    2      1      
iter:  35  02:53:20  -6.26  -3.63  -564.772949    2      1      
iter:  36  02:56:14  -6.45  -4.16  -564.772858    2      1      
iter:  37  02:59:09  -6.21  -4.06  -564.773930    2      1      
iter:  38  03:02:03  -6.17  -3.97  -564.773782    2      1      
iter:  39  03:04:56  -6.49  -3.79  -564.773202    2      1      
iter:  40  03:07:51  -6.20  -4.11  -564.772490    2      1      
iter:  41  03:10:45  -6.45  -3.75  -564.772946    2      1      
iter:  42  03:13:39  -7.01  -4.44  -564.773045    2      1      
iter:  43  03:16:33  -6.83  -4.25  -564.772545    2      1      
iter:  44  03:19:26  -6.38  -4.25  -564.773185    2      1      
iter:  45  03:22:19  -6.53  -3.87  -564.772869    2      1      
iter:  46  03:25:13  -6.48  -4.51  -564.773998    2      1      
iter:  47  03:28:08  -6.60  -3.88  -564.772801    2      1      
iter:  48  03:31:03  -7.12  -4.48  -564.772675    2      1      
iter:  49  03:33:59  -7.40  -4.45  -564.772976    2      1      
iter:  50  03:36:54  -6.80  -4.56  -564.773114    2      1      
iter:  51  03:39:47  -6.82  -4.04  -564.772669    2      1      
iter:  52  03:42:41  -6.91  -4.49  -564.772507    2      1      
iter:  53  03:45:35  -6.75  -4.09  -564.772928    2      1      
iter:  54  03:48:30  -6.83  -4.40  -564.773228    2      1      
iter:  55  03:51:24  -7.13  -4.17  -564.772689    2      1      
iter:  56  03:54:19  -6.85  -4.50  -564.772859    2      1      
iter:  57  03:57:13  -6.81  -4.10  -564.773130    2      1      
iter:  58  04:00:09  -7.35  -4.25  -564.773087    2      1      
iter:  59  04:03:04  -7.11  -4.33  -564.772888    2      1      
iter:  60  04:05:59  -6.72  -4.36  -564.772595    2      1      
iter:  61  04:08:52  -6.95  -4.05  -564.773036    2      1      
iter:  62  04:11:45  -7.28  -4.56  -564.773009    2      1      
iter:  63  04:14:39  -6.91  -4.29  -564.772570    2      1      
iter:  64  04:17:34  -7.38  -4.17  -564.772710    2      1      
iter:  65  04:20:28  -7.72  -4.67  -564.772770    2      1      

Converged after 65 iterations.

Dipole moment: (-45.161772, -27.173054, 0.156243) |e|*Ang

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

Kinetic:       +341.240058
Potential:     -465.870427
External:        +0.000000
XC:            -466.523470
Entropy (-ST):   -2.956544
Local:          +27.859341
--------------------------
Free energy:   -566.251042
Extrapolated:  -564.772770

Fermi level: -5.87095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.92206    0.13890
  0   328     -5.87165    0.11150
  0   329     -5.86806    0.10951
  0   330     -5.86072    0.10543

  1   327     -5.92435    0.28018
  1   328     -5.90947    0.26451
  1   329     -5.90585    0.26061
  1   330     -5.88849    0.24167



Forces in eV/Ang:
  0 O    -0.00000    0.00869    1.72361
  1 Mn    0.00000   -0.04359   -2.46029
  2 Mn   -0.00000    0.00198    2.77303
  3 O    -0.91749   -0.00065   -1.01856
  4 O     0.91749   -0.00065   -1.01856
  5 O     0.00000   -0.00280    0.35005
  6 O     0.00000   -0.03419   -0.70285
  7 Mn   -0.00000    0.16718    0.24932
  8 Mn   -0.00000    0.01729   -0.64703
  9 O     0.02649   -0.05137   -0.01649
 10 O    -0.02649   -0.05137   -0.01649
 11 O    -0.00000    0.18560    0.33508
 12 O    -0.00000    0.02529   -0.03543
 13 Mn    0.00000   -0.02438   -0.00392
 14 Mn   -0.00000    0.01427    0.02028
 15 O    -0.00589    0.00143   -0.00169
 16 O     0.00589    0.00143   -0.00169
 17 O    -0.00000    0.02659    0.05815
 18 O    -0.00000    0.01872    0.00919
 19 Mn   -0.00000    0.02495    0.01231
 20 Mn   -0.00000    0.03383   -0.08956
 21 O     0.00628    0.05710    0.05609
 22 O    -0.00628    0.05710    0.05609
 23 O     0.00000    0.00628   -0.01205
 24 O     0.00000   -0.01487    1.68634
 25 Mn   -0.00000    0.02827   -2.49536
 26 Mn    0.00000   -0.00262    2.76757
 27 O    -0.92182   -0.00015   -1.01895
 28 O     0.92182   -0.00015   -1.01895
 29 O    -0.00000    0.00764    0.40081
 30 O    -0.00000    0.04790   -0.69257
 31 Mn    0.00000   -0.01126    0.29996
 32 Mn    0.00000   -0.09083   -0.30988
 33 O     0.02722    0.01693   -0.04603
 34 O    -0.02722    0.01693   -0.04603
 35 O     0.00000   -0.27497    0.32233
 36 O     0.00000    0.00114    0.04931
 37 Mn   -0.00000    0.02465   -0.03946
 38 Mn   -0.00000    0.01121    0.01658
 39 O    -0.02737   -0.00613    0.01151
 40 O     0.02737   -0.00613    0.01151
 41 O     0.00000    0.00013   -0.00683
 42 O     0.00000   -0.01541    0.00908
 43 Mn    0.00000   -0.02557    0.00770
 44 Mn   -0.00000    0.01149    0.08298
 45 O    -0.01222   -0.07567   -0.02365
 46 O     0.01222   -0.07567   -0.02365
 47 O    -0.00000    0.06476    0.05201
 48 O    -0.00000    0.00960    1.66399
 49 Mn   -0.00000    0.00917   -2.39132
 50 Mn   -0.00000    0.00057    2.74433
 51 O    -0.91689    0.00076   -1.01690
 52 O     0.91689    0.00076   -1.01690
 53 O    -0.00000    0.00670    0.46708
 54 O     0.00000   -0.01239   -0.63075
 55 Mn    0.00000   -0.15679    0.23824
 56 Mn   -0.00000    0.03882   -0.09061
 57 O    -0.02435    0.03501    0.04312
 58 O     0.02435    0.03501    0.04312
 59 O    -0.00000    0.07809    0.35370
 60 O     0.00000   -0.02708    0.04614
 61 Mn    0.00000   -0.00907   -0.05865
 62 Mn    0.00000   -0.00705    0.00118
 63 O     0.00592   -0.00511    0.00868
 64 O    -0.00592   -0.00511    0.00868
 65 O    -0.00000    0.00728   -0.04006
 66 O    -0.00000    0.00815   -0.02054
 67 Mn    0.00000   -0.00335    0.00154
 68 Mn    0.00000   -0.01028    0.05024
 69 O     0.01019   -0.00373    0.01098
 70 O    -0.01019   -0.00373    0.01098
 71 O     0.00000   -0.01775   -0.02634
 72 N     0.00000   -0.01967    0.18973
 73 N     0.00000   -0.06192    0.00498

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         
        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    1.593222   23.486469    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.934456   24.536308    ( 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  05:50:14  -2.68   +inf  -565.443471    3      1      
iter:   2  05:53:13  -1.54  -2.25  -642.194583    4      1      
iter:   3  05:56:09  -2.10  -1.36  -568.850215    4      1      
iter:   4  05:59:05  -2.45  -1.91  -564.949400    3      1      
iter:   5  06:02:00  -2.76  -2.61  -564.844101    3      1      
iter:   6  06:04:54  -3.14  -2.76  -564.785787    3      1      
iter:   7  06:07:49  -3.43  -3.19  -564.796334    3      1      
iter:   8  06:10:42  -3.76  -3.07  -564.782450    3      1      
iter:   9  06:13:37  -3.97  -3.31  -564.801047    3      1      
iter:  10  06:16:32  -3.97  -2.99  -564.790777    3      1      
iter:  11  06:19:28  -4.06  -3.18  -564.794116    3      1      
iter:  12  06:22:25  -4.39  -3.01  -564.781700    3      1      
iter:  13  06:25:21  -4.56  -3.31  -564.779244    3      1      
iter:  14  06:28:16  -4.83  -3.35  -564.778541    2      1      
iter:  15  06:31:10  -4.81  -3.70  -564.779416    2      1      
iter:  16  06:34:05  -5.15  -3.56  -564.776826    2      1      
iter:  17  06:36:59  -5.02  -3.49  -564.779373    3      1      
iter:  18  06:39:54  -5.14  -3.54  -564.779514    3      1      
iter:  19  06:42:49  -5.30  -3.50  -564.777231    3      1      
iter:  20  06:45:44  -5.58  -3.80  -564.776225    2      1      
iter:  21  06:48:39  -5.63  -3.73  -564.776539    2      1      
iter:  22  06:51:34  -5.86  -3.72  -564.777595    2      1      
iter:  23  06:54:28  -5.80  -3.80  -564.776274    2      1      
iter:  24  06:57:22  -5.78  -3.85  -564.777203    3      1      
iter:  25  07:00:16  -5.80  -3.59  -564.776607    2      1      
iter:  26  07:03:10  -5.85  -3.93  -564.777811    2      1      
iter:  27  07:06:04  -5.91  -3.80  -564.777144    2      1      
iter:  28  07:08:59  -6.13  -3.87  -564.775904    2      1      
iter:  29  07:11:55  -6.38  -3.79  -564.776528    2      1      
iter:  30  07:14:51  -6.09  -3.96  -564.777219    2      1      
iter:  31  07:17:46  -6.17  -3.78  -564.776032    2      1      
iter:  32  07:20:41  -6.18  -4.06  -564.775965    2      1      
iter:  33  07:23:35  -6.15  -3.80  -564.776234    2      1      
iter:  34  07:26:30  -6.06  -3.89  -564.777916    2      1      
iter:  35  07:29:25  -6.30  -3.76  -564.776352    2      1      
iter:  36  07:32:19  -6.27  -4.01  -564.776123    2      1      
iter:  37  07:35:15  -6.38  -3.83  -564.776515    2      1      
iter:  38  07:38:11  -6.49  -4.17  -564.776895    2      1      
iter:  39  07:41:06  -6.46  -4.00  -564.776490    2      1      
iter:  40  07:44:01  -6.16  -4.09  -564.775855    2      1      
iter:  41  07:46:56  -6.30  -3.75  -564.776417    2      1      
iter:  42  07:49:51  -6.33  -3.97  -564.777106    2      1      
iter:  43  07:52:46  -6.43  -3.85  -564.775952    2      1      
iter:  44  07:55:42  -6.76  -4.19  -564.775898    2      1      
iter:  45  07:58:37  -6.84  -4.12  -564.776065    2      1      
iter:  46  08:01:32  -6.38  -4.21  -564.777245    2      1      
iter:  47  08:04:28  -6.41  -3.88  -564.776162    2      1      
iter:  48  08:07:23  -6.49  -4.09  -564.775819    2      1      
iter:  49  08:10:18  -6.49  -3.84  -564.776408    2      1      
iter:  50  08:13:13  -6.80  -4.24  -564.776395    2      1      
iter:  51  08:16:07  -7.00  -4.29  -564.776197    2      1      
iter:  52  08:19:01  -6.77  -4.43  -564.775871    2      1      
iter:  53  08:21:55  -6.75  -4.09  -564.776270    2      1      
iter:  54  08:24:51  -6.75  -4.20  -564.776881    2      1      
iter:  55  08:27:46  -6.65  -3.95  -564.775916    2      1      
iter:  56  08:30:41  -6.81  -4.28  -564.776009    2      1      
iter:  57  08:33:37  -6.92  -4.31  -564.776103    2      1      
iter:  58  08:36:32  -7.00  -4.44  -564.776428    2      1      
iter:  59  08:39:27  -6.95  -4.22  -564.776132    2      1      
iter:  60  08:42:22  -6.98  -4.30  -564.775806    2      1      
iter:  61  08:45:17  -6.92  -4.06  -564.776335    2      1      
iter:  62  08:48:12  -6.98  -4.41  -564.776192    2      1      
iter:  63  08:51:06  -6.89  -4.37  -564.776074    2      1      
iter:  64  08:54:02  -7.02  -4.44  -564.775914    2      1      
iter:  65  08:56:57  -6.94  -4.20  -564.776090    2      1      
iter:  66  08:59:52  -6.99  -4.22  -564.776540    2      1      
iter:  67  09:02:47  -7.13  -4.17  -564.775974    2      1      
iter:  68  09:05:42  -7.35  -4.57  -564.776122    2      1      
iter:  69  09:08:37  -7.04  -4.52  -564.776181    2      1      
iter:  70  09:11:31  -7.09  -4.43  -564.776331    2      1      
iter:  71  09:14:26  -6.96  -4.26  -564.776316    2      1      
iter:  72  09:17:21  -6.93  -4.19  -564.775776    2      1      
iter:  73  09:20:16  -7.16  -4.13  -564.776174    2      1      
iter:  74  09:23:09  -7.63  -4.62  -564.776044    2      1      

Converged after 74 iterations.

Dipole moment: (-45.161782, -27.168140, 0.154497) |e|*Ang

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

Kinetic:       +341.315364
Potential:     -465.937781
External:        +0.000000
XC:            -466.531739
Entropy (-ST):   -2.956546
Local:          +27.856384
--------------------------
Free energy:   -566.254317
Extrapolated:  -564.776044

Fermi level: -5.87282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.92374    0.13880
  0   328     -5.87362    0.11155
  0   329     -5.86995    0.10952
  0   330     -5.86267    0.10548

  1   327     -5.92626    0.28022
  1   328     -5.91141    0.26457
  1   329     -5.90775    0.26064
  1   330     -5.89039    0.24169



Forces in eV/Ang:
  0 O    -0.00000    0.00953    1.72394
  1 Mn    0.00000   -0.04294   -2.45911
  2 Mn   -0.00000    0.00291    2.77251
  3 O    -0.91863   -0.00043   -1.01852
  4 O     0.91863   -0.00043   -1.01852
  5 O     0.00000   -0.00240    0.34992
  6 O     0.00000   -0.03414   -0.70396
  7 Mn   -0.00000    0.16757    0.24931
  8 Mn   -0.00000    0.01780   -0.64711
  9 O     0.02701   -0.05123   -0.01650
 10 O    -0.02701   -0.05123   -0.01650
 11 O    -0.00000    0.18566    0.33473
 12 O    -0.00000    0.02538   -0.03476
 13 Mn    0.00000   -0.02517   -0.00403
 14 Mn   -0.00000    0.01443    0.02018
 15 O    -0.00595    0.00182   -0.00155
 16 O     0.00595    0.00182   -0.00155
 17 O    -0.00000    0.02583    0.05841
 18 O    -0.00000    0.01889    0.00925
 19 Mn   -0.00000    0.02562    0.01307
 20 Mn   -0.00000    0.03922   -0.09982
 21 O     0.00421    0.06077    0.06114
 22 O    -0.00421    0.06077    0.06114
 23 O     0.00000    0.00620   -0.01262
 24 O     0.00000   -0.01531    1.68654
 25 Mn   -0.00000    0.02864   -2.49629
 26 Mn    0.00000   -0.00319    2.76723
 27 O    -0.92285    0.00007   -1.01889
 28 O     0.92285    0.00007   -1.01889
 29 O    -0.00000    0.00743    0.40064
 30 O    -0.00000    0.04785   -0.69385
 31 Mn    0.00000   -0.01120    0.30027
 32 Mn    0.00000   -0.09129   -0.31002
 33 O     0.02782    0.01695   -0.04600
 34 O    -0.02782    0.01695   -0.04600
 35 O     0.00000   -0.27508    0.32196
 36 O     0.00000    0.00091    0.04955
 37 Mn   -0.00000    0.02538   -0.03962
 38 Mn   -0.00000    0.01119    0.01644
 39 O    -0.02763   -0.00622    0.01181
 40 O     0.02763   -0.00622    0.01181
 41 O     0.00000   -0.00012   -0.00708
 42 O     0.00000   -0.01575    0.00925
 43 Mn    0.00000   -0.02593    0.00886
 44 Mn   -0.00000    0.01100    0.08373
 45 O    -0.01349   -0.07787   -0.02267
 46 O     0.01349   -0.07787   -0.02267
 47 O    -0.00000    0.06470    0.05218
 48 O    -0.00000    0.00922    1.66488
 49 Mn   -0.00000    0.00816   -2.39100
 50 Mn   -0.00000    0.00023    2.74344
 51 O    -0.91801    0.00033   -1.01686
 52 O     0.91801    0.00033   -1.01686
 53 O    -0.00000    0.00651    0.46659
 54 O     0.00000   -0.01239   -0.63169
 55 Mn    0.00000   -0.15726    0.23827
 56 Mn   -0.00000    0.03884   -0.09058
 57 O    -0.02383    0.03482    0.04313
 58 O     0.02383    0.03482    0.04313
 59 O    -0.00000    0.07815    0.35316
 60 O     0.00000   -0.02706    0.04596
 61 Mn    0.00000   -0.00868   -0.05772
 62 Mn    0.00000   -0.00740    0.00086
 63 O     0.00586   -0.00531    0.00876
 64 O    -0.00586   -0.00531    0.00876
 65 O    -0.00000    0.00752   -0.03994
 66 O    -0.00000    0.00843   -0.02031
 67 Mn    0.00000   -0.00369    0.00167
 68 Mn    0.00000   -0.01264    0.05035
 69 O     0.01002   -0.00372    0.01089
 70 O    -0.01002   -0.00372    0.01089
 71 O     0.00000   -0.01773   -0.02729
 72 N     0.00000   -0.02648    0.04214
 73 N     0.00000   -0.03823    0.03148

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    1.606568   23.500172    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    1.932914   24.554412    ( 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  -2.72   +inf  -565.214105    3      1      
iter:   2  09:37:48  -1.77  -2.36  -616.813413    3      1      
iter:   3  09:40:44  -2.25  -1.42  -566.557380    3      1      
iter:   4  09:43:38  -2.64  -2.11  -564.926600    3      1      
iter:   5  09:46:34  -3.05  -2.62  -564.820573    3      1      
iter:   6  09:49:28  -3.37  -2.89  -564.782078    3      1      
iter:   7  09:52:23  -3.61  -3.39  -564.798355    2      1      
iter:   8  09:55:17  -3.98  -3.08  -564.783861    2      1      
iter:   9  09:58:13  -4.04  -3.27  -564.786321    2      1      
iter:  10  10:01:08  -4.02  -3.25  -564.785126    2      1      
iter:  11  10:04:04  -4.19  -3.38  -564.785309    3      1      
iter:  12  10:06:59  -4.58  -3.17  -564.785659    3      1      
iter:  13  10:09:54  -4.55  -3.26  -564.779331    3      1      
iter:  14  10:12:48  -4.84  -3.49  -564.783618    2      1      
iter:  15  10:15:42  -5.05  -3.42  -564.778978    2      1      
