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

User:   hao@node032.cluster
Date:   Sun Jan 16 18:33:20 2022
Arch:   x86_64
Pid:    88700
Python: 3.6.12
gpaw:   /software/kemi/gpaw/1.5.1/gpaw
_gpaw:  /software/kemi/gpaw/1.5.1/bin/gpaw-python
ase:    /software/kemi/ase/3.17.0/ase (version 3.17.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
units:  Angstrom and eV
cores:  80

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

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

Initialize ...

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

  Using partial waves for O as LCAO basis

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

  Using partial waves for Mn as LCAO basis

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

  Using partial waves for N as LCAO basis

Reference energy: -857491.641883

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 2

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

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

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

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

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 136.84 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               
          OMn  ON  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    2.275472   22.962896    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.378143   22.992669    ( 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  18:36:49  +0.81   +inf  -622.216074    3      1      
iter:   2  18:39:15  +0.01  -1.08  -644.686240    3      1      
iter:   3  18:41:40  +0.43  -1.07  -1126.507174    3      1      
iter:   4  18:44:06  +0.48  -0.86  -1067.734703    36     1      
iter:   5  18:46:31  -0.50  -0.87  -837.918408    34     1      
iter:   6  18:48:58  -0.50  -1.03  -675.887652    38     1      
iter:   7  18:51:22  +0.14  -1.20  -763.481048    35     1      
iter:   8  18:53:47  +0.34  -1.06  -683.454805    4      1      
iter:   9  18:56:12  -0.96  -1.13  -589.206512    3      1      
iter:  10  18:58:36  -1.15  -1.33  -605.481889    37     1      
iter:  11  19:01:02  -0.70  -1.30  -617.381484    36     1      
iter:  12  19:03:26  -0.94  -1.26  -601.752305    38     1      
iter:  13  19:05:53  -0.73  -1.30  -589.136074    36     1      
iter:  14  19:08:17  -1.13  -1.41  -566.812343    3      1      
iter:  15  19:10:44  -1.48  -1.54  -577.574238    3      1      
iter:  16  19:13:12  -1.52  -1.45  -575.492870    37     1      
iter:  17  19:15:41  -1.67  -1.45  -566.065825    4      1      
iter:  18  19:18:11  -1.87  -1.59  -568.019459    3      1      
iter:  19  19:20:40  -1.62  -1.58  -576.240696    37     1      
iter:  20  19:23:08  -1.48  -1.55  -568.552917    36     1      
iter:  21  19:25:35  -1.51  -1.62  -581.628244    36     1      
iter:  22  19:28:03  -2.12  -1.47  -564.096656    3      1      
iter:  23  19:30:31  -1.97  -1.77  -566.190950    3      1      
iter:  24  19:32:59  -2.25  -1.71  -565.534061    3      1      
iter:  25  19:35:29  -2.54  -1.72  -564.603264    3      1      
iter:  26  19:37:58  -2.17  -1.79  -567.085928    37     1      
iter:  27  19:40:26  -1.72  -1.70  -596.415027    3      1      
iter:  28  19:42:53  -1.66  -1.41  -568.056009    4      1      
iter:  29  19:45:22  -2.22  -1.69  -566.021260    4      1      
iter:  30  19:47:50  -2.25  -1.78  -564.833222    3      1      
iter:  31  19:50:19  -2.75  -1.82  -564.831924    4      1      
iter:  32  19:52:47  -2.53  -1.83  -565.872259    4      1      
iter:  33  19:55:17  -2.00  -1.81  -576.274879    37     1      
iter:  34  19:57:45  -1.99  -1.62  -565.436136    4      1      
iter:  35  20:00:11  -2.26  -1.89  -566.412438    3      1      
iter:  36  20:02:41  -2.09  -1.88  -569.943399    37     1      
iter:  37  20:05:09  -2.30  -1.80  -564.852821    4      1      
iter:  38  20:07:39  -2.53  -2.02  -564.583296    4      1      
iter:  39  20:10:07  -2.88  -2.05  -564.341320    3      1      
iter:  40  20:12:37  -1.88  -2.19  -595.775306    2      1      
iter:  41  20:15:06  -1.92  -1.46  -564.157415    3      1      
iter:  42  20:17:47  -2.57  -2.33  -563.802270    3      1      
iter:  43  20:20:16  -2.80  -2.60  -563.913738    2      1      
iter:  44  20:22:33  -3.40  -2.48  -563.806389    2      1      
iter:  45  20:24:59  -3.73  -2.61  -563.766972    2      1      
iter:  46  20:27:27  -3.15  -2.72  -564.790236    3      1      
iter:  47  20:29:54  -2.97  -2.16  -564.442084    3      1      
iter:  48  20:32:22  -3.27  -2.24  -563.815291    3      1      
iter:  49  20:34:51  -3.60  -2.65  -563.811252    3      1      
iter:  50  20:37:18  -3.82  -2.67  -563.784187    3      1      
iter:  51  20:39:41  -4.37  -2.73  -563.756211    3      1      
iter:  52  20:42:06  -4.37  -2.77  -563.733558    3      1      
iter:  53  20:44:29  -4.15  -2.89  -563.774314    3      1      
iter:  54  20:46:54  -3.43  -2.74  -563.980976    3      1      
iter:  55  20:49:18  -3.63  -2.49  -563.749072    3      1      
iter:  56  20:51:44  -4.08  -2.81  -563.718300    3      1      
iter:  57  20:54:08  -4.25  -3.03  -563.716964    3      1      
iter:  58  20:56:32  -4.85  -3.06  -563.721753    2      1      
iter:  59  20:58:57  -5.17  -2.99  -563.705804    2      1      
iter:  60  21:01:21  -4.64  -3.21  -563.712192    2      1      
iter:  61  21:03:43  -4.76  -3.11  -563.712163    2      1      
iter:  62  21:06:08  -5.00  -3.11  -563.709726    3      1      
iter:  63  21:08:33  -4.67  -3.15  -563.710997    3      1      
iter:  64  21:10:56  -4.64  -3.13  -563.716512    2      1      
iter:  65  21:13:18  -4.97  -3.02  -563.710591    2      1      
iter:  66  21:15:40  -5.10  -3.17  -563.709830    2      1      
iter:  67  21:18:00  -5.14  -3.17  -563.704887    3      1      
iter:  68  21:20:22  -5.32  -3.28  -563.706388    2      1      
iter:  69  21:22:45  -5.24  -3.28  -563.708137    2      1      
iter:  70  21:25:04  -4.97  -3.27  -563.724222    3      1      
iter:  71  21:27:25  -4.77  -3.01  -563.707570    3      1      
iter:  72  21:29:46  -4.94  -3.13  -563.711132    3      1      
iter:  73  21:32:07  -4.95  -3.18  -563.710376    3      1      
iter:  74  21:34:27  -5.27  -3.22  -563.702636    3      1      
iter:  75  21:36:50  -5.83  -3.44  -563.702682    2      1      
iter:  76  21:39:10  -5.36  -3.48  -563.704609    3      1      
iter:  77  21:41:31  -5.16  -3.30  -563.713045    3      1      
iter:  78  21:43:52  -5.40  -3.20  -563.706720    2      1      
iter:  79  21:46:15  -5.08  -3.34  -563.708835    3      1      
iter:  80  21:48:37  -5.10  -3.21  -563.704492    3      1      
iter:  81  21:50:58  -5.60  -3.48  -563.703784    2      1      
iter:  82  21:53:19  -5.67  -3.53  -563.705974    3      1      
iter:  83  21:55:41  -5.56  -3.40  -563.701772    3      1      
iter:  84  21:58:04  -5.90  -3.51  -563.702647    3      1      
iter:  85  22:00:26  -6.03  -3.65  -563.703078    2      1      
iter:  86  22:02:48  -5.53  -3.63  -563.702703    2      1      
iter:  87  22:05:11  -5.68  -3.55  -563.702210    2      1      
iter:  88  22:07:33  -5.68  -3.66  -563.702488    3      1      
iter:  89  22:09:55  -5.66  -3.53  -563.706242    3      1      
iter:  90  22:12:18  -6.03  -3.46  -563.702262    2      1      
iter:  91  22:14:39  -6.75  -3.76  -563.702263    2      1      
iter:  92  22:17:00  -6.39  -3.78  -563.702629    2      1      
iter:  93  22:19:21  -6.32  -3.76  -563.702687    2      1      
iter:  94  22:21:47  -5.93  -3.74  -563.703519    3      1      
iter:  95  22:24:14  -5.38  -3.59  -563.708321    3      1      
iter:  96  22:26:37  -5.37  -3.16  -563.703643    2      1      
iter:  97  22:28:57  -6.13  -3.59  -563.702681    2      1      
iter:  98  22:31:19  -6.48  -3.79  -563.702650    2      1      
iter:  99  22:33:38  -6.66  -3.79  -563.702431    2      1      
iter: 100  22:36:00  -6.45  -3.84  -563.702909    2      1      
iter: 101  22:38:20  -6.05  -3.72  -563.705851    3      1      
iter: 102  22:40:40  -5.59  -3.52  -563.704172    2      1      
iter: 103  22:43:01  -5.66  -3.38  -563.701720    2      1      
iter: 104  22:45:24  -5.96  -3.83  -563.702142    2      1      
iter: 105  22:47:44  -6.18  -3.85  -563.702168    2      1      
iter: 106  22:50:05  -6.72  -3.92  -563.701975    2      1      
iter: 107  22:52:26  -7.11  -4.01  -563.701670    2      1      
iter: 108  22:54:46  -6.26  -4.03  -563.704960    2      1      
iter: 109  22:57:06  -6.09  -3.54  -563.702800    2      1      
iter: 110  22:59:28  -6.38  -3.93  -563.702457    2      1      
iter: 111  23:01:50  -6.11  -3.97  -563.702063    2      1      
iter: 112  23:04:09  -6.29  -3.94  -563.702494    2      1      
iter: 113  23:06:33  -6.86  -3.89  -563.702493    2      1      
iter: 114  23:08:53  -6.67  -4.04  -563.701699    2      1      
iter: 115  23:11:15  -6.92  -3.97  -563.702019    2      1      
iter: 116  23:13:35  -7.36  -4.14  -563.702073    2      1      
iter: 117  23:15:59  -6.70  -4.19  -563.702478    2      1      
iter: 118  23:18:26  -6.18  -4.02  -563.702428    2      1      
iter: 119  23:20:55  -6.34  -3.77  -563.701765    2      1      
iter: 120  23:23:08  -6.64  -4.21  -563.702713    2      1      
iter: 121  23:25:28  -7.04  -3.96  -563.702066    2      1      
iter: 122  23:27:51  -7.86  -4.31  -563.702038    2      1      

Converged after 122 iterations.

Dipole moment: (-45.163999, -26.984738, 0.139578) |e|*Ang

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

Kinetic:       +347.453811
Potential:     -469.428763
External:        +0.000000
XC:            -467.987303
Entropy (-ST):   -2.956136
Local:          +27.738285
--------------------------
Free energy:   -565.180107
Extrapolated:  -563.702038

Fermi level: -5.88775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.93768    0.13829
  0   328     -5.88956    0.11212
  0   329     -5.88544    0.10983
  0   330     -5.87615    0.10467

  1   327     -5.94256    0.28165
  1   328     -5.92658    0.26484
  1   329     -5.92209    0.26001
  1   330     -5.90515    0.24151



Forces in eV/Ang:
  0 O    -0.00000    0.00673    1.72094
  1 Mn    0.00000   -0.04519   -2.46711
  2 Mn    0.00000   -0.00008    2.77294
  3 O    -0.91962   -0.00207   -1.01965
  4 O     0.91962   -0.00207   -1.01965
  5 O     0.00000   -0.00437    0.35133
  6 O     0.00000   -0.03399   -0.70326
  7 Mn   -0.00000    0.16649    0.25097
  8 Mn   -0.00000    0.01526   -0.64610
  9 O     0.02827   -0.05240   -0.01746
 10 O    -0.02827   -0.05240   -0.01746
 11 O    -0.00000    0.18505    0.33373
 12 O    -0.00000    0.02834   -0.04767
 13 Mn    0.00000   -0.00593    0.05977
 14 Mn   -0.00000    0.02038    0.03487
 15 O    -0.01137    0.00049   -0.00461
 16 O     0.01137    0.00049   -0.00461
 17 O    -0.00000    0.06760   -0.07621
 18 O     0.00000   -0.00259   -0.00921
 19 Mn   -0.00000    0.00985    0.02955
 20 Mn    0.00000   -0.19805   -0.13950
 21 O    -0.00468    0.07893    0.06869
 22 O     0.00468    0.07893    0.06869
 23 O    -0.00000    0.01161   -0.00946
 24 O     0.00000   -0.01338    1.68316
 25 Mn   -0.00000    0.02848   -2.49921
 26 Mn    0.00000   -0.00086    2.76749
 27 O    -0.92425   -0.00029   -1.02012
 28 O     0.92425   -0.00029   -1.02012
 29 O    -0.00000    0.00964    0.40416
 30 O    -0.00000    0.04778   -0.69271
 31 Mn    0.00000   -0.01113    0.30121
 32 Mn    0.00000   -0.09211   -0.31304
 33 O     0.02820    0.01685   -0.04579
 34 O    -0.02820    0.01685   -0.04579
 35 O     0.00000   -0.27493    0.32017
 36 O    -0.00000    0.01144    0.06003
 37 Mn   -0.00000    0.00194   -0.04128
 38 Mn    0.00000    0.00715    0.03314
 39 O    -0.02966   -0.00667    0.00937
 40 O     0.02966   -0.00667    0.00937
 41 O     0.00000   -0.02095   -0.10705
 42 O     0.00000   -0.00112   -0.00903
 43 Mn    0.00000   -0.02038   -0.06479
 44 Mn   -0.00000    0.19204    0.12640
 45 O     0.60134   -0.09731   -1.16938
 46 O    -0.60134   -0.09731   -1.16938
 47 O    -0.00000    0.06030    0.06024
 48 O    -0.00000    0.01019    1.66106
 49 Mn   -0.00000    0.01043   -2.39733
 50 Mn   -0.00000    0.00092    2.74525
 51 O    -0.91903    0.00226   -1.01802
 52 O     0.91903    0.00226   -1.01802
 53 O    -0.00000    0.00655    0.46663
 54 O     0.00000   -0.01250   -0.63311
 55 Mn    0.00000   -0.15587    0.23943
 56 Mn   -0.00000    0.04093   -0.08946
 57 O    -0.02267    0.03565    0.04274
 58 O     0.02267    0.03565    0.04274
 59 O    -0.00000    0.07800    0.35191
 60 O     0.00000   -0.03189    0.01834
 61 Mn    0.00000   -0.00597   -0.01180
 62 Mn    0.00000   -0.00883    0.00685
 63 O     0.00198   -0.00351    0.00613
 64 O    -0.00198   -0.00351    0.00613
 65 O    -0.00000    0.00739   -0.02465
 66 O    -0.00000    0.01488   -0.03433
 67 Mn   -0.00000    0.00676    0.00827
 68 Mn    0.00000   -0.04220    0.07325
 69 O     0.03242    0.04043   -0.06233
 70 O    -0.03242    0.04043   -0.06233
 71 O     0.00000   -0.01730   -0.05775
 72 N     0.00000   -0.28406    1.25684
 73 N    -0.00000    0.26305    1.48369

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.264647   22.968796    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.388563   23.000694    ( 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  00:05:30  -2.56   +inf  -564.449472    36     1      
iter:   2  00:07:52  -1.75  -2.25  -620.306656    36     1      
iter:   3  00:10:13  -2.06  -1.41  -569.207892    37     1      
iter:   4  00:12:34  -2.34  -1.85  -564.361437    37     1      
iter:   5  00:14:57  -2.66  -2.27  -563.914783    3      1      
iter:   6  00:17:18  -3.12  -2.54  -563.790093    3      1      
iter:   7  00:19:39  -3.60  -2.73  -563.735462    3      1      
iter:   8  00:22:00  -3.75  -2.99  -563.744322    3      1      
iter:   9  00:24:23  -3.86  -2.85  -563.722022    3      1      
iter:  10  00:26:45  -3.85  -3.12  -563.818171    3      1      
iter:  11  00:29:03  -3.77  -2.64  -563.777025    3      1      
iter:  12  00:31:25  -3.96  -2.68  -563.722390    3      1      
iter:  13  00:33:47  -3.94  -2.92  -563.711386    3      1      
iter:  14  00:36:07  -4.24  -3.08  -563.712675    2      1      
iter:  15  00:38:29  -4.16  -3.07  -563.705219    3      1      
iter:  16  00:40:49  -3.96  -3.18  -563.713842    3      1      
iter:  17  00:43:11  -3.97  -3.03  -563.788852    3      1      
iter:  18  00:45:33  -4.23  -2.73  -563.700325    3      1      
iter:  19  00:47:55  -4.67  -3.44  -563.700595    3      1      
iter:  20  00:50:18  -4.87  -3.28  -563.698025    3      1      
iter:  21  00:52:38  -5.09  -3.65  -563.696775    2      1      
iter:  22  00:55:02  -5.03  -3.70  -563.697814    2      1      
iter:  23  00:57:24  -5.13  -3.68  -563.697457    2      1      
iter:  24  00:59:44  -5.13  -3.46  -563.699419    2      1      
iter:  25  01:02:07  -4.93  -3.57  -563.708072    2      1      
iter:  26  01:04:29  -5.09  -3.19  -563.696538    3      1      
iter:  27  01:06:53  -5.42  -3.71  -563.696918    3      1      
iter:  28  01:09:15  -5.64  -3.70  -563.697190    3      1      
iter:  29  01:11:39  -5.77  -3.76  -563.696775    2      1      
iter:  30  01:14:03  -5.86  -4.00  -563.696069    2      1      
iter:  31  01:16:27  -5.75  -3.81  -563.697180    3      1      
iter:  32  01:18:50  -5.64  -3.49  -563.698539    2      1      
iter:  33  01:21:11  -5.61  -3.70  -563.698092    3      1      
iter:  34  01:23:32  -5.65  -3.63  -563.697047    3      1      
iter:  35  01:25:56  -5.92  -3.73  -563.696469    2      1      
iter:  36  01:28:15  -6.23  -4.02  -563.696981    2      1      
iter:  37  01:30:36  -6.37  -4.03  -563.697484    2      1      
iter:  38  01:32:59  -6.23  -3.80  -563.695963    2      1      
iter:  39  01:35:23  -6.03  -3.76  -563.696742    2      1      
iter:  40  01:37:45  -6.00  -3.82  -563.697088    3      1      
iter:  41  01:40:08  -6.00  -3.79  -563.696649    2      1      
iter:  42  01:42:30  -6.22  -4.01  -563.696245    2      1      
iter:  43  01:44:51  -6.50  -3.97  -563.695998    2      1      
iter:  44  01:47:03  -6.50  -3.85  -563.696982    2      1      
iter:  45  01:49:18  -6.67  -4.00  -563.696514    2      1      
iter:  46  01:51:30  -6.62  -4.10  -563.696532    2      1      
iter:  47  01:53:45  -6.42  -4.04  -563.696515    2      1      
iter:  48  01:55:57  -6.37  -4.08  -563.696829    2      1      
iter:  49  01:58:11  -6.42  -3.94  -563.697520    2      1      
iter:  50  02:00:23  -6.48  -3.82  -563.695969    2      1      
iter:  51  02:02:37  -6.85  -4.16  -563.696364    2      1      
iter:  52  02:04:52  -7.07  -4.22  -563.696336    2      1      
iter:  53  02:07:05  -6.90  -4.30  -563.696348    2      1      
iter:  54  02:09:17  -6.86  -4.28  -563.696469    2      1      
iter:  55  02:11:29  -6.66  -4.09  -563.696038    2      1      
iter:  56  02:13:42  -6.54  -3.88  -563.696925    2      1      
iter:  57  02:15:55  -6.68  -4.14  -563.696302    2      1      
iter:  58  02:18:07  -6.92  -4.15  -563.696314    2      1      
iter:  59  02:20:19  -7.14  -4.33  -563.696301    2      1      
iter:  60  02:22:30  -7.48  -4.42  -563.696260    2      1      

Converged after 60 iterations.

Dipole moment: (-45.164061, -26.982797, 0.130229) |e|*Ang

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

Kinetic:       +344.191544
Potential:     -467.007020
External:        +0.000000
XC:            -467.235834
Entropy (-ST):   -2.956709
Local:          +27.833406
--------------------------
Free energy:   -565.174615
Extrapolated:  -563.696260

Fermi level: -5.89719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94801    0.13875
  0   328     -5.89845    0.11181
  0   329     -5.89444    0.10959
  0   330     -5.88441    0.10402

  1   327     -5.95036    0.27995
  1   328     -5.93552    0.26430
  1   329     -5.93190    0.26041
  1   330     -5.91470    0.24164



Forces in eV/Ang:
  0 O    -0.00000    0.00556    1.72538
  1 Mn    0.00000   -0.04644   -2.46133
  2 Mn    0.00000   -0.00103    2.77176
  3 O    -0.91658   -0.00280   -1.01771
  4 O     0.91658   -0.00280   -1.01771
  5 O     0.00000   -0.00498    0.35051
  6 O     0.00000   -0.03443   -0.70003
  7 Mn   -0.00000    0.16563    0.24985
  8 Mn   -0.00000    0.01449   -0.64434
  9 O     0.02694   -0.05255   -0.01706
 10 O    -0.02694   -0.05255   -0.01706
 11 O    -0.00000    0.18478    0.33371
 12 O    -0.00000    0.02878   -0.04694
 13 Mn    0.00000   -0.00782    0.06322
 14 Mn   -0.00000    0.01923    0.03655
 15 O    -0.01131    0.00078   -0.00346
 16 O     0.01131    0.00078   -0.00346
 17 O    -0.00000    0.07620   -0.08319
 18 O     0.00000   -0.00238   -0.00870
 19 Mn   -0.00000    0.01544    0.03906
 20 Mn    0.00000   -0.19464   -0.10413
 21 O    -0.00463    0.08027    0.06986
 22 O     0.00463    0.08027    0.06986
 23 O    -0.00000    0.01039   -0.01043
 24 O     0.00000   -0.01190    1.68747
 25 Mn   -0.00000    0.02867   -2.49140
 26 Mn   -0.00000    0.00032    2.76628
 27 O    -0.92123   -0.00021   -1.01816
 28 O     0.92123   -0.00021   -1.01816
 29 O    -0.00000    0.01035    0.40334
 30 O    -0.00000    0.04816   -0.68966
 31 Mn    0.00000   -0.01109    0.29942
 32 Mn    0.00000   -0.09157   -0.31125
 33 O     0.02663    0.01671   -0.04525
 34 O    -0.02663    0.01671   -0.04525
 35 O     0.00000   -0.27470    0.32041
 36 O    -0.00000    0.01177    0.06181
 37 Mn   -0.00000    0.00153   -0.04084
 38 Mn    0.00000    0.00755    0.03522
 39 O    -0.03034   -0.00645    0.01090
 40 O     0.03034   -0.00645    0.01090
 41 O     0.00000   -0.02629   -0.11240
 42 O     0.00000   -0.00134   -0.00868
 43 Mn    0.00000   -0.02149   -0.04610
 44 Mn   -0.00000    0.18353    0.15589
 45 O     0.58506   -0.09470   -1.13597
 46 O    -0.58506   -0.09470   -1.13597
 47 O    -0.00000    0.06169    0.05974
 48 O    -0.00000    0.00988    1.66516
 49 Mn   -0.00000    0.01146   -2.39233
 50 Mn   -0.00000    0.00068    2.74447
 51 O    -0.91599    0.00293   -1.01602
 52 O     0.91599    0.00293   -1.01602
 53 O    -0.00000    0.00646    0.46591
 54 O     0.00000   -0.01243   -0.63092
 55 Mn    0.00000   -0.15503    0.23840
 56 Mn   -0.00000    0.04107   -0.08683
 57 O    -0.02407    0.03595    0.04324
 58 O     0.02407    0.03595    0.04324
 59 O    -0.00000    0.07801    0.35174
 60 O     0.00000   -0.03231    0.01591
 61 Mn    0.00000   -0.00353   -0.01112
 62 Mn    0.00000   -0.00742    0.01026
 63 O     0.00222   -0.00382    0.00726
 64 O    -0.00222   -0.00382    0.00726
 65 O    -0.00000    0.00755   -0.01990
 66 O    -0.00000    0.01465   -0.03227
 67 Mn    0.00000    0.00249    0.01858
 68 Mn    0.00000   -0.04037    0.07398
 69 O     0.03222    0.03862   -0.06086
 70 O    -0.03222    0.03862   -0.06086
 71 O     0.00000   -0.01740   -0.06177
 72 N    -0.00000    2.41401    1.35596
 73 N     0.00000   -2.45950    1.38372

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.265812   22.968323    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.386936   23.000886    ( 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  02:57:31  -3.23   +inf  -566.198365    2      1      
iter:   2  02:59:53  -0.61  -1.97  -786.687427    31     1      
iter:   3  03:02:14  -1.82  -1.10  -611.704702    4      1      
iter:   4  03:04:36  -1.80  -1.45  -570.147521    4      1      
iter:   5  03:06:54  -2.06  -1.84  -564.762532    3      1      
iter:   6  03:09:14  -2.33  -2.17  -563.817976    3      1      
iter:   7  03:11:35  -2.16  -2.71  -566.458762    4      1      
iter:   8  03:13:57  -2.75  -1.97  -563.822962    3      1      
iter:   9  03:16:15  -3.23  -2.67  -563.732612    2      1      
iter:  10  03:18:35  -3.56  -3.00  -563.725026    2      1      
iter:  11  03:20:56  -3.79  -3.06  -563.732785    2      1      
iter:  12  03:23:20  -3.92  -2.98  -563.727959    3      1      
iter:  13  03:25:41  -4.12  -3.05  -563.710841    3      1      
iter:  14  03:28:04  -4.38  -3.37  -563.710067    2      1      
iter:  15  03:30:27  -4.62  -3.36  -563.709659    2      1      
iter:  16  03:32:50  -4.74  -3.25  -563.707122    2      1      
iter:  17  03:35:14  -4.88  -3.58  -563.711269    2      1      
iter:  18  03:37:39  -5.09  -3.30  -563.704592    3      1      
iter:  19  03:40:00  -5.02  -3.58  -563.710181    3      1      
iter:  20  03:42:22  -5.13  -3.37  -563.704169    3      1      
iter:  21  03:44:43  -5.54  -3.80  -563.704611    2      1      
iter:  22  03:47:03  -5.71  -3.84  -563.704060    2      1      
iter:  23  03:49:25  -5.99  -3.78  -563.703501    2      1      
iter:  24  03:51:44  -6.17  -3.67  -563.703709    2      1      
iter:  25  03:54:04  -6.08  -4.02  -563.703729    2      1      
iter:  26  03:56:25  -5.78  -3.82  -563.704406    3      1      
iter:  27  03:58:45  -5.82  -3.73  -563.702936    3      1      
iter:  28  04:01:04  -5.97  -3.90  -563.703510    2      1      
iter:  29  04:03:24  -5.87  -3.79  -563.706609    2      1      
iter:  30  04:05:47  -6.14  -3.54  -563.703049    2      1      
iter:  31  04:08:08  -6.60  -4.05  -563.702771    2      1      
iter:  32  04:10:31  -6.41  -4.10  -563.703004    2      1      
iter:  33  04:12:52  -6.21  -3.94  -563.703567    2      1      
iter:  34  04:15:14  -6.37  -4.04  -563.702892    2      1      
iter:  35  04:17:38  -6.20  -4.07  -563.702202    2      1      
iter:  36  04:19:59  -6.15  -3.83  -563.703307    2      1      
iter:  37  04:22:22  -6.54  -4.00  -563.703173    2      1      
iter:  38  04:24:45  -6.80  -4.09  -563.702895    2      1      
iter:  39  04:27:05  -6.91  -4.26  -563.702597    2      1      
iter:  40  04:29:26  -7.31  -4.28  -563.702647    2      1      
iter:  41  04:31:44  -7.32  -4.38  -563.702920    2      1      
iter:  42  04:33:54  -6.76  -4.26  -563.702571    2      1      
iter:  43  04:36:08  -6.76  -4.15  -563.702364    2      1      
iter:  44  04:38:20  -6.98  -4.02  -563.702456    2      1      
iter:  45  04:40:33  -6.93  -4.25  -563.702713    2      1      
iter:  46  04:42:45  -7.30  -4.30  -563.702565    2      1      
iter:  47  04:44:58  -7.80  -4.48  -563.702451    2      1      

Converged after 47 iterations.

Dipole moment: (-45.164295, -26.981429, 0.128818) |e|*Ang

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

Kinetic:       +344.901991
Potential:     -467.605799
External:        +0.000000
XC:            -467.357731
Entropy (-ST):   -2.956544
Local:          +27.837361
--------------------------
Free energy:   -565.180723
Extrapolated:  -563.702451

Fermi level: -5.89843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94888    0.13856
  0   328     -5.89979    0.11187
  0   329     -5.89574    0.10962
  0   330     -5.88594    0.10418

  1   327     -5.95203    0.28039
  1   328     -5.93679    0.26434
  1   329     -5.93314    0.26041
  1   330     -5.91613    0.24184



Forces in eV/Ang:
  0 O    -0.00000    0.00676    1.73155
  1 Mn    0.00000   -0.04521   -2.45792
  2 Mn    0.00000   -0.00012    2.76856
  3 O    -0.91987   -0.00182   -1.01730
  4 O     0.91987   -0.00182   -1.01730
  5 O     0.00000   -0.00441    0.34849
  6 O     0.00000   -0.03395   -0.70497
  7 Mn   -0.00000    0.16645    0.24971
  8 Mn   -0.00000    0.01500   -0.64467
  9 O     0.02750   -0.05229   -0.01765
 10 O    -0.02750   -0.05229   -0.01765
 11 O    -0.00000    0.18521    0.33171
 12 O    -0.00000    0.02889   -0.04696
 13 Mn    0.00000   -0.00772    0.06278
 14 Mn   -0.00000    0.01933    0.03479
 15 O    -0.01092    0.00183   -0.00483
 16 O     0.01092    0.00183   -0.00483
 17 O    -0.00000    0.07449   -0.08199
 18 O     0.00000   -0.00199   -0.00693
 19 Mn   -0.00000    0.01341    0.03113
 20 Mn    0.00000   -0.19974   -0.12036
 21 O    -0.00613    0.07714    0.06929
 22 O     0.00613    0.07714    0.06929
 23 O    -0.00000    0.00859   -0.01532
 24 O     0.00000   -0.01339    1.69376
 25 Mn   -0.00000    0.02850   -2.48995
 26 Mn    0.00000   -0.00089    2.76315
 27 O    -0.92461   -0.00044   -1.01773
 28 O     0.92461   -0.00044   -1.01773
 29 O    -0.00000    0.00959    0.40139
 30 O    -0.00000    0.04751   -0.69430
 31 Mn    0.00000   -0.01121    0.29971
 32 Mn    0.00000   -0.09210   -0.31153
 33 O     0.02723    0.01666   -0.04603
 34 O    -0.02723    0.01666   -0.04603
 35 O     0.00000   -0.27520    0.31853
 36 O    -0.00000    0.01173    0.06127
 37 Mn   -0.00000    0.00185   -0.04053
 38 Mn    0.00000    0.00675    0.03327
 39 O    -0.03179   -0.00646    0.01030
 40 O     0.03179   -0.00646    0.01030
 41 O     0.00000   -0.02678   -0.11253
 42 O     0.00000   -0.00176   -0.00692
 43 Mn    0.00000   -0.02096   -0.06238
 44 Mn   -0.00000    0.18885    0.13505
 45 O     0.59560   -0.09273   -1.16003
 46 O    -0.59560   -0.09273   -1.16003
 47 O    -0.00000    0.06334    0.05506
 48 O    -0.00000    0.01020    1.67145
 49 Mn   -0.00000    0.01042   -2.38823
 50 Mn   -0.00000    0.00098    2.74153
 51 O    -0.91925    0.00217   -1.01566
 52 O     0.91925    0.00217   -1.01566
 53 O    -0.00000    0.00659    0.46404
 54 O     0.00000   -0.01229   -0.63455
 55 Mn    0.00000   -0.15572    0.23821
 56 Mn   -0.00000    0.04109   -0.08737
 57 O    -0.02349    0.03571    0.04274
 58 O     0.02349    0.03571    0.04274
 59 O    -0.00000    0.07813    0.34952
 60 O     0.00000   -0.03219    0.01616
 61 Mn    0.00000   -0.00437   -0.01102
 62 Mn    0.00000   -0.00692    0.00871
 63 O     0.00263   -0.00476    0.00582
 64 O    -0.00263   -0.00476    0.00582
 65 O    -0.00000    0.00847   -0.02211
 66 O    -0.00000    0.01438   -0.03115
 67 Mn   -0.00000    0.00403    0.01050
 68 Mn    0.00000   -0.04122    0.06840
 69 O     0.03047    0.03960   -0.06121
 70 O    -0.03047    0.03960   -0.06121
 71 O     0.00000   -0.01729   -0.06903
 72 N    -0.00000    2.17928    1.30323
 73 N     0.00000   -2.20688    1.34543

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.275259   22.963625    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.377772   22.996658    ( 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  05:41:27  -2.75   +inf  -564.321872    36     1      
iter:   2  05:43:48  -1.91  -2.26  -580.851147    34     1      
iter:   3  05:46:07  -2.32  -1.63  -565.841497    36     1      
iter:   4  05:48:29  -2.81  -2.02  -564.695148    4      1      
iter:   5  05:50:47  -3.14  -2.17  -563.757697    3      1      
iter:   6  05:53:09  -3.41  -3.04  -563.747081    2      1      
iter:   7  05:55:31  -3.87  -3.04  -563.734875    3      1      
iter:   8  05:57:51  -4.03  -3.26  -563.743160    3      1      
iter:   9  06:00:14  -4.21  -3.07  -563.727812    2      1      
iter:  10  06:02:36  -4.17  -3.27  -563.807962    3      1      
iter:  11  06:04:59  -3.95  -2.67  -563.803878    3      1      
iter:  12  06:07:22  -4.30  -2.69  -563.745696    2      1      
iter:  13  06:09:43  -4.25  -2.93  -563.759823    2      1      
iter:  14  06:12:08  -4.06  -2.82  -563.739965    3      1      
iter:  15  06:14:28  -4.25  -3.05  -563.724872    3      1      
iter:  16  06:16:49  -4.31  -3.10  -563.729867    2      1      
iter:  17  06:19:11  -4.05  -3.04  -563.737810    3      1      
iter:  18  06:21:33  -4.16  -2.91  -563.715537    2      1      
iter:  19  06:23:54  -4.96  -3.28  -563.710200    2      1      
iter:  20  06:26:13  -4.95  -3.67  -563.708987    2      1      
iter:  21  06:28:40  -4.93  -3.87  -563.711164    2      1      
iter:  22  06:31:10  -5.17  -3.66  -563.708806    2      1      
iter:  23  06:33:25  -5.36  -3.56  -563.709915    2      1      
iter:  24  06:35:40  -5.06  -3.75  -563.709073    2      1      
iter:  25  06:38:00  -5.33  -3.56  -563.709353    2      1      
iter:  26  06:40:22  -5.54  -3.83  -563.709942    2      1      
iter:  27  06:42:42  -5.46  -3.78  -563.708613    2      1      
iter:  28  06:45:01  -5.54  -3.72  -563.711621    2      1      
iter:  29  06:47:20  -5.79  -3.56  -563.708855    2      1      
iter:  30  06:49:40  -5.95  -3.97  -563.709844    2      1      
iter:  31  06:52:00  -5.88  -3.76  -563.709014    2      1      
iter:  32  06:54:20  -5.92  -3.89  -563.708588    2      1      
iter:  33  06:56:42  -6.08  -3.91  -563.709502    2      1      
iter:  34  06:59:04  -5.95  -3.89  -563.708511    2      1      
iter:  35  07:01:25  -5.99  -3.64  -563.709016    2      1      
iter:  36  07:03:48  -6.31  -3.96  -563.708824    2      1      
iter:  37  07:06:09  -6.36  -3.85  -563.708828    2      1      
iter:  38  07:08:31  -6.44  -4.07  -563.709112    2      1      
iter:  39  07:10:55  -6.70  -4.14  -563.708505    2      1      
iter:  40  07:13:16  -6.47  -4.02  -563.709686    2      1      
iter:  41  07:15:39  -6.30  -3.90  -563.708922    2      1      
iter:  42  07:18:03  -6.60  -4.03  -563.709038    2      1      
iter:  43  07:20:24  -6.64  -4.10  -563.708797    2      1      
iter:  44  07:22:44  -6.84  -4.10  -563.708529    2      1      
iter:  45  07:25:04  -7.16  -4.22  -563.708946    2      1      
iter:  46  07:27:25  -7.10  -4.35  -563.708524    2      1      
iter:  47  07:29:48  -6.83  -4.17  -563.708794    2      1      
iter:  48  07:32:07  -6.91  -4.14  -563.708731    2      1      
iter:  49  07:34:26  -6.89  -4.26  -563.708986    2      1      
iter:  50  07:36:46  -6.95  -4.12  -563.709076    2      1      
iter:  51  07:39:04  -7.13  -4.28  -563.708544    2      1      
iter:  52  07:41:25  -7.38  -4.30  -563.708849    2      1      
iter:  53  07:43:45  -7.28  -4.37  -563.708801    2      1      
iter:  54  07:46:03  -7.24  -4.37  -563.708716    2      1      
iter:  55  07:48:21  -7.17  -4.49  -563.708651    2      1      
iter:  56  07:50:40  -7.14  -4.12  -563.708560    2      1      
iter:  57  07:52:58  -7.06  -4.32  -563.709094    2      1      
iter:  58  07:55:18  -7.24  -4.34  -563.708714    2      1      
iter:  59  07:57:36  -7.35  -4.35  -563.708686    2      1      
iter:  60  07:59:56  -7.34  -4.35  -563.708803    2      1      
iter:  61  08:02:16  -7.39  -4.55  -563.708974    2      1      
iter:  62  08:04:36  -7.57  -4.28  -563.708880    2      1      

Converged after 62 iterations.

Dipole moment: (-45.163633, -26.984998, 0.138494) |e|*Ang

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

Kinetic:       +347.621806
Potential:     -469.727511
External:        +0.000000
XC:            -467.967354
Entropy (-ST):   -2.955954
Local:          +27.842155
--------------------------
Free energy:   -565.186857
Extrapolated:  -563.708880

Fermi level: -5.88893

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.93916    0.13845
  0   328     -5.89069    0.11209
  0   329     -5.88659    0.10981
  0   330     -5.87723    0.10462

  1   327     -5.94354    0.28144
  1   328     -5.92770    0.26477
  1   329     -5.92305    0.25977
  1   330     -5.90629    0.24147



Forces in eV/Ang:
  0 O    -0.00000    0.00571    1.72437
  1 Mn    0.00000   -0.04579   -2.46489
  2 Mn    0.00000   -0.00099    2.77253
  3 O    -0.91695   -0.00229   -1.01801
  4 O     0.91695   -0.00229   -1.01801
  5 O     0.00000   -0.00494    0.35102
  6 O     0.00000   -0.03437   -0.70113
  7 Mn   -0.00000    0.16602    0.24989
  8 Mn   -0.00000    0.01480   -0.64542
  9 O     0.02644   -0.05241   -0.01732
 10 O    -0.02644   -0.05241   -0.01732
 11 O    -0.00000    0.18491    0.33302
 12 O    -0.00000    0.02870   -0.04850
 13 Mn    0.00000   -0.00751    0.06062
 14 Mn   -0.00000    0.01911    0.03328
 15 O    -0.01123    0.00195   -0.00478
 16 O     0.01123    0.00195   -0.00478
 17 O    -0.00000    0.06760   -0.07519
 18 O     0.00000   -0.00323   -0.00674
 19 Mn   -0.00000    0.01231    0.02797
 20 Mn    0.00000   -0.19948   -0.14622
 21 O    -0.00291    0.07880    0.06975
 22 O     0.00291    0.07880    0.06975
 23 O    -0.00000    0.01068   -0.01166
 24 O     0.00000   -0.01269    1.68660
 25 Mn   -0.00000    0.02807   -2.49501
 26 Mn    0.00000   -0.00036    2.76683
 27 O    -0.92159   -0.00065   -1.01844
 28 O     0.92159   -0.00065   -1.01844
 29 O    -0.00000    0.00992    0.40375
 30 O    -0.00000    0.04797   -0.69026
 31 Mn    0.00000   -0.01130    0.29981
 32 Mn    0.00000   -0.09193   -0.31189
 33 O     0.02624    0.01663   -0.04553
 34 O    -0.02624    0.01663   -0.04553
 35 O     0.00000   -0.27488    0.31967
 36 O    -0.00000    0.01039    0.05893
 37 Mn   -0.00000    0.00286   -0.03965
 38 Mn   -0.00000    0.00887    0.03176
 39 O    -0.03059   -0.00654    0.00953
 40 O     0.03059   -0.00654    0.00953
 41 O     0.00000   -0.02162   -0.10679
 42 O     0.00000   -0.00046   -0.00663
 43 Mn    0.00000   -0.02097   -0.06957
 44 Mn   -0.00000    0.19281    0.11533
 45 O     0.60209   -0.09535   -1.17016
 46 O    -0.60209   -0.09535   -1.17016
 47 O    -0.00000    0.06145    0.05785
 48 O    -0.00000    0.01052    1.66416
 49 Mn   -0.00000    0.01143   -2.39471
 50 Mn   -0.00000    0.00131    2.74496
 51 O    -0.91637    0.00285   -1.01633
 52 O     0.91637    0.00285   -1.01633
 53 O    -0.00000    0.00683    0.46654
 54 O     0.00000   -0.01231   -0.63140
 55 Mn    0.00000   -0.15524    0.23842
 56 Mn   -0.00000    0.04121   -0.08815
 57 O    -0.02457    0.03587    0.04296
 58 O     0.02457    0.03587    0.04296
 59 O    -0.00000    0.07806    0.35136
 60 O     0.00000   -0.03142    0.01734
 61 Mn    0.00000   -0.00534   -0.01086
 62 Mn    0.00000   -0.00942    0.00816
 63 O     0.00230   -0.00451    0.00593
 64 O    -0.00230   -0.00451    0.00593
 65 O    -0.00000    0.00766   -0.02507
 66 O    -0.00000    0.01478   -0.03248
 67 Mn   -0.00000    0.00497    0.00685
 68 Mn    0.00000   -0.04083    0.07437
 69 O     0.03344    0.03923   -0.06057
 70 O    -0.03344    0.03923   -0.06057
 71 O     0.00000   -0.01736   -0.05971
 72 N     0.00000   -0.27409    1.22931
 73 N    -0.00000    0.25998    1.43596

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.264927   22.968941    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.388191   23.004649    ( 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  08:14:20  -2.57   +inf  -564.955678    35     1      
iter:   2  08:16:42  -1.37  -2.15  -672.566408    36     1      
iter:   3  08:19:07  -1.97  -1.25  -575.498552    4      1      
iter:   4  08:21:32  -2.09  -1.77  -563.922466    4      1      
iter:   5  08:24:01  -2.61  -2.56  -564.132401    3      1      
iter:   6  08:26:24  -2.97  -2.37  -563.856961    3      1      
iter:   7  08:28:50  -3.09  -2.62  -563.771263    3      1      
iter:   8  08:31:15  -3.50  -2.83  -563.761600    3      1      
iter:   9  08:33:43  -3.65  -2.85  -563.765408    3      1      
iter:  10  08:36:06  -3.84  -2.90  -563.726014    3      1      
iter:  11  08:38:32  -3.93  -3.19  -563.758931    3      1      
iter:  12  08:40:57  -3.91  -2.88  -563.768264    3      1      
iter:  13  08:43:26  -4.00  -2.75  -563.820398    3      1      
iter:  14  08:45:50  -4.04  -2.62  -563.733056    3      1      
iter:  15  08:48:15  -4.08  -3.05  -563.725211    3      1      
iter:  16  08:50:40  -4.52  -3.07  -563.731211    3      1      
iter:  17  08:53:08  -4.75  -2.99  -563.718251    3      1      
iter:  18  08:55:31  -4.58  -3.08  -563.737633    3      1      
iter:  19  08:57:56  -4.49  -2.96  -563.720247    3      1      
iter:  20  09:00:21  -4.51  -3.27  -563.744134    3      1      
iter:  21  09:02:41  -4.48  -2.82  -563.724227    3      1      
iter:  22  09:05:04  -4.50  -3.09  -563.715195    3      1      
iter:  23  09:07:26  -4.64  -3.26  -563.718631    3      1      
iter:  24  09:09:45  -4.58  -3.11  -563.722274    3      1      
iter:  25  09:12:07  -4.56  -3.01  -563.716148    3      1      
iter:  26  09:14:31  -4.20  -3.22  -563.822093    2      1      
iter:  27  09:16:51  -4.25  -2.66  -563.717405    3      1      
iter:  28  09:19:11  -4.56  -3.06  -563.715498    3      1      
iter:  29  09:21:34  -4.77  -3.08  -563.709446    2      1      
iter:  30  09:23:56  -4.77  -3.38  -563.721666    3      1      
iter:  31  09:26:17  -4.93  -3.06  -563.713662    3      1      
iter:  32  09:28:35  -4.62  -3.18  -563.707419    2      1      
iter:  33  09:30:58  -3.94  -3.24  -563.955613    3      1      
iter:  34  09:33:20  -4.02  -2.49  -563.713003    3      1      
iter:  35  09:35:41  -4.65  -3.17  -563.706423    2      1      
iter:  36  09:38:05  -4.76  -3.45  -563.707223    2      1      
iter:  37  09:40:29  -5.12  -3.45  -563.704685    3      1      
iter:  38  09:42:53  -5.43  -3.48  -563.704876    3      1      
iter:  39  09:45:15  -5.12  -3.57  -563.709229    2      1      
iter:  40  09:47:36  -5.27  -3.48  -563.703982    2      1      
iter:  41  09:49:55  -5.56  -3.73  -563.704132    2      1      
iter:  42  09:52:17  -5.41  -3.51  -563.704429    3      1      
iter:  43  09:54:38  -5.42  -3.66  -563.705996    2      1      
iter:  44  09:57:07  -5.38  -3.49  -563.703994    3      1      
iter:  45  09:59:29  -5.36  -3.70  -563.704407    3      1      
iter:  46  10:01:50  -5.58  -3.55  -563.703863    2      1      
iter:  47  10:04:14  -5.43  -3.70  -563.711356    2      1      
iter:  48  10:06:36  -5.53  -3.32  -563.703814    2      1      
iter:  49  10:08:56  -5.89  -3.80  -563.703511    2      1      
iter:  50  10:11:14  -6.15  -4.07  -563.703765    2      1      
iter:  51  10:13:37  -6.32  -3.94  -563.703772    2      1      
iter:  52  10:15:59  -6.37  -4.11  -563.703628    2      1      
iter:  53  10:18:19  -6.00  -4.10  -563.703984    2      1      
iter:  54  10:20:40  -5.89  -3.48  -563.703970    2      1      
iter:  55  10:23:00  -6.01  -3.85  -563.703778    2      1      
iter:  56  10:25:22  -6.05  -3.96  -563.704114    2      1      
iter:  57  10:27:44  -6.27  -3.83  -563.703238    2      1      
iter:  58  10:30:08  -6.60  -4.06  -563.703427    2      1      
iter:  59  10:32:31  -6.44  -4.15  -563.704728    2      1      
iter:  60  10:34:53  -6.49  -3.80  -563.703507    2      1      
iter:  61  10:37:16  -6.22  -4.14  -563.703480    2      1      
iter:  62  10:39:49  -6.10  -3.99  -563.704175    3      1      
iter:  63  10:42:15  -6.09  -3.66  -563.704147    2      1      
iter:  64  10:44:27  -6.37  -4.02  -563.703580    2      1      
iter:  65  10:46:38  -6.63  -4.19  -563.703057    2      1      
iter:  66  10:48:52  -6.99  -3.98  -563.703342    2      1      
iter:  67  10:51:04  -6.72  -4.28  -563.703573    2      1      
iter:  68  10:53:17  -6.50  -4.18  -563.704013    2      1      
iter:  69  10:55:30  -6.51  -3.89  -563.703130    2      1      
iter:  70  10:57:44  -6.56  -4.13  -563.703483    2      1      
iter:  71  10:59:55  -6.54  -4.16  -563.704293    2      1      
iter:  72  11:02:08  -6.84  -3.98  -563.703506    2      1      
iter:  73  11:04:22  -7.04  -4.41  -563.703352    2      1      
iter:  74  11:06:32  -7.27  -4.36  -563.703336    2      1      
iter:  75  11:08:44  -7.26  -4.19  -563.703580    2      1      
iter:  76  11:10:57  -6.94  -4.40  -563.703351    2      1      
iter:  77  11:13:10  -6.85  -4.33  -563.703117    2      1      
iter:  78  11:15:22  -6.93  -4.18  -563.703408    2      1      
iter:  79  11:17:34  -6.94  -4.38  -563.703684    2      1      
iter:  80  11:19:45  -7.06  -4.22  -563.703798    2      1      
iter:  81  11:21:58  -7.31  -4.14  -563.703355    2      1      
iter:  82  11:24:11  -7.51  -4.58  -563.703479    2      1      

Converged after 82 iterations.

Dipole moment: (-45.163940, -26.982624, 0.130777) |e|*Ang

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

Kinetic:       +344.250155
Potential:     -467.060472
External:        +0.000000
XC:            -467.249721
Entropy (-ST):   -2.956368
Local:          +27.834743
--------------------------
Free energy:   -565.181663
Extrapolated:  -563.703479

Fermi level: -5.89714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.94739    0.13846
  0   328     -5.89893    0.11211
  0   329     -5.89454    0.10967
  0   330     -5.88503    0.10439

  1   327     -5.95099    0.28065
  1   328     -5.93580    0.26466
  1   329     -5.93153    0.26007
  1   330     -5.91447    0.24144



Forces in eV/Ang:
  0 O    -0.00000    0.00821    1.72479
  1 Mn    0.00000   -0.04388   -2.46271
  2 Mn   -0.00000    0.00134    2.77170
  3 O    -0.91732   -0.00105   -1.01772
  4 O     0.91732   -0.00105   -1.01772
  5 O     0.00000   -0.00344    0.35072
  6 O     0.00000   -0.03399   -0.70212
  7 Mn   -0.00000    0.16689    0.24965
  8 Mn   -0.00000    0.01595   -0.64529
  9 O     0.02698   -0.05175   -0.01749
 10 O    -0.02698   -0.05175   -0.01749
 11 O    -0.00000    0.18520    0.33235
 12 O    -0.00000    0.02906   -0.04825
 13 Mn    0.00000   -0.00953    0.06267
 14 Mn   -0.00000    0.01957    0.03424
 15 O    -0.01145    0.00237   -0.00395
 16 O     0.01145    0.00237   -0.00395
 17 O    -0.00000    0.07586   -0.08207
 18 O     0.00000   -0.00223   -0.00705
 19 Mn   -0.00000    0.01468    0.03529
 20 Mn    0.00000   -0.19331   -0.10477
 21 O    -0.00425    0.08003    0.06855
 22 O     0.00425    0.08003    0.06855
 23 O    -0.00000    0.00991   -0.01226
 24 O     0.00000   -0.01467    1.68687
 25 Mn   -0.00000    0.02862   -2.49760
 26 Mn    0.00000   -0.00214    2.76616
 27 O    -0.92191   -0.00026   -1.01806
 28 O     0.92191   -0.00026   -1.01806
 29 O    -0.00000    0.00875    0.40352
 30 O    -0.00000    0.04767   -0.69169
 31 Mn    0.00000   -0.01117    0.29973
 32 Mn    0.00000   -0.09310   -0.31214
 33 O     0.02684    0.01668   -0.04580
 34 O    -0.02684    0.01668   -0.04580
 35 O     0.00000   -0.27517    0.31904
 36 O    -0.00000    0.01078    0.06019
 37 Mn   -0.00000    0.00180   -0.04126
 38 Mn   -0.00000    0.00850    0.03272
 39 O    -0.03016   -0.00658    0.01036
 40 O     0.03016   -0.00658    0.01036
 41 O     0.00000   -0.02690   -0.11242
 42 O     0.00000   -0.00145   -0.00700
 43 Mn    0.00000   -0.02149   -0.05119
 44 Mn   -0.00000    0.18367    0.15023
 45 O     0.58404   -0.09322   -1.13668
 46 O    -0.58404   -0.09322   -1.13668
 47 O    -0.00000    0.06216    0.05765
 48 O    -0.00000    0.00992    1.66518
 49 Mn   -0.00000    0.00899   -2.39367
 50 Mn   -0.00000    0.00076    2.74355
 51 O    -0.91671    0.00120   -1.01602
 52 O     0.91671    0.00120   -1.01602
 53 O    -0.00000    0.00648    0.46573
 54 O     0.00000   -0.01239   -0.63127
 55 Mn    0.00000   -0.15622    0.23819
 56 Mn   -0.00000    0.04126   -0.08760
 57 O    -0.02404    0.03517    0.04281
 58 O     0.02404    0.03517    0.04281
 59 O    -0.00000    0.07808    0.35053
 60 O     0.00000   -0.03170    0.01454
 61 Mn    0.00000   -0.00254   -0.00946
 62 Mn    0.00000   -0.00973    0.00858
 63 O     0.00241   -0.00473    0.00664
 64 O    -0.00241   -0.00473    0.00664
 65 O    -0.00000    0.00756   -0.02122
 66 O    -0.00000    0.01475   -0.03178
 67 Mn    0.00000    0.00306    0.01456
 68 Mn    0.00000   -0.04025    0.07557
 69 O     0.03234    0.03801   -0.06136
 70 O    -0.03234    0.03801   -0.06136
 71 O     0.00000   -0.01733   -0.06261
 72 N    -0.00000    2.37582    1.34830
 73 N     0.00000   -2.41982    1.35478

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.260890   22.972344    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.392018   23.010909    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:29:52  -3.26   +inf  -564.412000    4      1      
iter:   2  11:32:19  -1.61  -2.27  -637.428540    36     1      
iter:   3  11:34:45  -2.12  -1.35  -569.384623    4      1      
iter:   4  11:37:10  -2.38  -1.89  -563.848343    4      1      
iter:   5  11:39:36  -2.81  -2.61  -563.942503    3      1      
iter:   6  11:41:57  -3.12  -2.51  -563.719233    3      1      
iter:   7  11:44:21  -3.59  -3.01  -563.702352    3      1      
iter:   8  11:46:45  -3.80  -3.36  -563.720021    2      1      
iter:   9  11:49:11  -3.91  -2.91  -563.704235    3      1      
iter:  10  11:51:35  -4.23  -3.28  -563.712757    3      1      
iter:  11  11:53:59  -4.24  -3.06  -563.696539    3      1      
iter:  12  11:56:22  -4.46  -3.45  -563.705575    3      1      
iter:  13  11:58:43  -4.73  -3.13  -563.697778    3      1      
iter:  14  12:01:07  -4.56  -3.33  -563.721914    3      1      
iter:  15  12:03:31  -4.62  -3.04  -563.698816    3      1      
iter:  16  12:05:55  -4.54  -3.30  -563.703784    3      1      
iter:  17  12:08:19  -4.74  -3.28  -563.695604    3      1      
iter:  18  12:10:43  -5.27  -3.41  -563.694357    2      1      
iter:  19  12:13:08  -5.63  -3.69  -563.694292    2      1      
iter:  20  12:15:32  -5.58  -3.76  -563.694132    2      1      
iter:  21  12:17:58  -5.66  -3.53  -563.694818    2      1      
iter:  22  12:20:19  -5.42  -3.73  -563.695280    3      1      
iter:  23  12:22:43  -4.98  -3.49  -563.703781    3      1      
iter:  24  12:25:08  -5.06  -3.28  -563.694638    3      1      
iter:  25  12:27:33  -5.53  -3.61  -563.693580    2      1      
iter:  26  12:29:53  -5.78  -3.80  -563.694878    2      1      
iter:  27  12:32:16  -6.10  -3.74  -563.693636    2      1      
iter:  28  12:34:39  -6.38  -3.83  -563.693637    2      1      
iter:  29  12:37:06  -5.96  -4.02  -563.694651    2      1      
iter:  30  12:39:28  -5.77  -3.56  -563.695116    2      1      
iter:  31  12:41:50  -5.79  -3.79  -563.693959    2      1      
iter:  32  12:44:11  -5.71  -3.85  -563.693502    2      1      
iter:  33  12:46:37  -5.79  -3.62  -563.694904    2      1      
iter:  34  12:48:58  -6.11  -3.85  -563.693581    2      1      
iter:  35  12:51:22  -6.41  -3.85  -563.693688    2      1      
iter:  36  12:53:45  -6.32  -4.17  -563.693987    2      1      
iter:  37  12:56:10  -6.65  -3.87  -563.693493    2      1      
iter:  38  12:58:33  -6.45  -3.93  -563.694204    2      1      
iter:  39  13:00:56  -6.26  -3.90  -563.693364    2      1      
iter:  40  13:03:19  -6.09  -3.88  -563.694383    2      1      
iter:  41  13:05:44  -6.13  -3.94  -563.693587    2      1      
iter:  42  13:08:07  -6.00  -3.81  -563.693550    2      1      
iter:  43  13:10:31  -6.29  -4.00  -563.693954    2      1      
iter:  44  13:12:55  -6.72  -4.20  -563.693476    2      1      
iter:  45  13:15:17  -6.89  -4.09  -563.693583    2      1      
iter:  46  13:17:41  -6.70  -4.25  -563.693613    2      1      
iter:  47  13:20:05  -6.64  -3.96  -563.694004    2      1      
iter:  48  13:22:30  -6.50  -4.11  -563.693371    2      1      
iter:  49  13:24:51  -6.46  -4.04  -563.693306    2      1      
iter:  50  13:27:16  -6.51  -4.20  -563.694020    2      1      
iter:  51  13:29:38  -6.84  -4.10  -563.693651    2      1      
iter:  52  13:32:03  -6.94  -4.26  -563.693829    2      1      
iter:  53  13:34:25  -7.03  -4.22  -563.693488    2      1      
iter:  54  13:36:50  -7.20  -4.40  -563.693484    2      1      
iter:  55  13:39:11  -7.26  -4.28  -563.693734    2      1      
iter:  56  13:41:33  -6.89  -4.39  -563.693281    2      1      
iter:  57  13:43:54  -6.82  -4.08  -563.693493    2      1      
iter:  58  13:46:17  -7.05  -4.36  -563.693400    2      1      
iter:  59  13:48:38  -6.97  -4.10  -563.693641    2      1      
iter:  60  13:51:02  -7.33  -4.49  -563.693678    2      1      
iter:  61  13:53:23  -7.50  -4.42  -563.693426    2      1      

Converged after 61 iterations.

Dipole moment: (-45.164066, -26.981987, 0.127721) |e|*Ang

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

Kinetic:       +343.002969
Potential:     -466.072440
External:        +0.000000
XC:            -466.981010
Entropy (-ST):   -2.956806
Local:          +27.835459
--------------------------
Free energy:   -565.171830
Extrapolated:  -563.693426

Fermi level: -5.89995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.95032    0.13852
  0   328     -5.90142    0.11193
  0   329     -5.89732    0.10965
  0   330     -5.88766    0.10429

  1   327     -5.95379    0.28063
  1   328     -5.93836    0.26438
  1   329     -5.93455    0.26028
  1   330     -5.91750    0.24167



Forces in eV/Ang:
  0 O    -0.00000    0.00627    1.72588
  1 Mn    0.00000   -0.04526   -2.46105
  2 Mn    0.00000   -0.00035    2.77086
  3 O    -0.91855   -0.00205   -1.01747
  4 O     0.91855   -0.00205   -1.01747
  5 O     0.00000   -0.00451    0.35078
  6 O     0.00000   -0.03426   -0.70295
  7 Mn   -0.00000    0.16632    0.25008
  8 Mn   -0.00000    0.01494   -0.64462
  9 O     0.02722   -0.05233   -0.01699
 10 O    -0.02722   -0.05233   -0.01699
 11 O    -0.00000    0.18476    0.33307
 12 O    -0.00000    0.02871   -0.04669
 13 Mn    0.00000   -0.00890    0.06303
 14 Mn   -0.00000    0.01842    0.03510
 15 O    -0.01172    0.00086   -0.00464
 16 O     0.01172    0.00086   -0.00464
 17 O    -0.00000    0.07863   -0.08774
 18 O     0.00000   -0.00199   -0.00904
 19 Mn   -0.00000    0.01563    0.03531
 20 Mn    0.00000   -0.19261   -0.09434
 21 O    -0.00539    0.08085    0.07015
 22 O     0.00539    0.08085    0.07015
 23 O    -0.00000    0.01109   -0.00982
 24 O     0.00000   -0.01306    1.68806
 25 Mn   -0.00000    0.02827   -2.49263
 26 Mn    0.00000   -0.00079    2.76530
 27 O    -0.92304   -0.00054   -1.01794
 28 O     0.92304   -0.00054   -1.01794
 29 O    -0.00000    0.00968    0.40378
 30 O    -0.00000    0.04785   -0.69218
 31 Mn    0.00000   -0.01128    0.29998
 32 Mn    0.00000   -0.09222   -0.31150
 33 O     0.02698    0.01662   -0.04520
 34 O    -0.02698    0.01662   -0.04520
 35 O     0.00000   -0.27472    0.31974
 36 O    -0.00000    0.01195    0.06240
 37 Mn   -0.00000    0.00125   -0.04202
 38 Mn   -0.00000    0.00816    0.03368
 39 O    -0.03102   -0.00656    0.00987
 40 O     0.03102   -0.00656    0.00987
 41 O     0.00000   -0.02807   -0.11757
 42 O     0.00000   -0.00165   -0.00887
 43 Mn    0.00000   -0.02161   -0.04866
 44 Mn   -0.00000    0.18193    0.15481
 45 O     0.57297   -0.09140   -1.11770
 46 O    -0.57297   -0.09140   -1.11770
 47 O    -0.00000    0.06086    0.06020
 48 O    -0.00000    0.01035    1.66629
 49 Mn   -0.00000    0.01069   -2.39119
 50 Mn   -0.00000    0.00111    2.74278
 51 O    -0.91797    0.00249   -1.01580
 52 O     0.91797    0.00249   -1.01580
 53 O    -0.00000    0.00667    0.46617
 54 O     0.00000   -0.01232   -0.63327
 55 Mn    0.00000   -0.15553    0.23857
 56 Mn   -0.00000    0.04127   -0.08681
 57 O    -0.02383    0.03583    0.04337
 58 O     0.02383    0.03583    0.04337
 59 O    -0.00000    0.07804    0.35125
 60 O     0.00000   -0.03237    0.01522
 61 Mn    0.00000   -0.00249   -0.01154
 62 Mn    0.00000   -0.00724    0.00904
 63 O     0.00193   -0.00379    0.00608
 64 O    -0.00193   -0.00379    0.00608
 65 O    -0.00000    0.00736   -0.02288
 66 O    -0.00000    0.01469   -0.03295
 67 Mn    0.00000    0.00225    0.01466
 68 Mn    0.00000   -0.04023    0.07638
 69 O     0.03095    0.03608   -0.05900
 70 O    -0.03095    0.03608   -0.05900
 71 O     0.00000   -0.01727   -0.06299
 72 N    -0.00000    3.21871    1.39980
 73 N     0.00000   -3.29267    1.31724

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.278265   22.968353    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.373276   23.004751    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:56:37  -2.23   +inf  -567.292116    37     1      
iter:   2  14:58:56  -0.46  -1.94  -767.358353    33     1      
iter:   3  15:01:18  -1.57  -1.14  -602.164339    4      1      
iter:   4  15:03:41  -1.73  -1.53  -565.257358    37     1      
iter:   5  15:06:01  -2.01  -2.17  -566.375177    3      1      
iter:   6  15:08:23  -2.41  -2.02  -563.946737    3      1      
iter:   7  15:10:46  -2.40  -2.56  -564.697863    3      1      
iter:   8  15:13:07  -2.92  -2.19  -563.985443    3      1      
iter:   9  15:15:29  -3.16  -2.51  -563.829231    3      1      
iter:  10  15:17:50  -3.41  -2.77  -563.803833    3      1      
iter:  11  15:20:11  -3.53  -2.96  -563.880843    3      1      
iter:  12  15:22:32  -3.86  -2.63  -563.785709    3      1      
iter:  13  15:24:53  -3.42  -2.82  -563.915139    3      1      
iter:  14  15:27:18  -3.51  -2.63  -563.941772    3      1      
iter:  15  15:29:37  -3.64  -2.50  -563.801805    2      1      
iter:  16  15:31:59  -3.90  -2.85  -563.801046    3      1      
iter:  17  15:34:22  -3.82  -2.77  -563.787970    3      1      
iter:  18  15:36:41  -3.92  -2.89  -563.828541    3      1      
iter:  19  15:39:05  -3.90  -2.71  -563.841218    3      1      
iter:  20  15:41:28  -3.71  -2.69  -563.851026    3      1      
iter:  21  15:43:53  -3.89  -2.64  -563.806430    2      1      
iter:  22  15:46:15  -4.36  -2.74  -563.785846    3      1      
iter:  23  15:48:37  -4.12  -2.84  -563.788448    3      1      
iter:  24  15:50:58  -3.55  -2.79  -563.973468    3      1      
iter:  25  15:53:20  -3.61  -2.50  -563.746924    3      1      
iter:  26  15:55:44  -3.72  -3.04  -563.742017    3      1      
iter:  27  15:58:05  -3.54  -3.00  -563.910833    3      1      
iter:  28  16:00:23  -3.86  -2.50  -563.727681    3      1      
iter:  29  16:02:47  -4.47  -3.26  -563.725377    3      1      
iter:  30  16:05:10  -4.48  -3.45  -563.721780    3      1      
iter:  31  16:07:30  -4.73  -3.47  -563.726160    3      1      
iter:  32  16:09:53  -4.88  -3.35  -563.722312    3      1      
iter:  33  16:12:17  -4.74  -3.54  -563.724423    3      1      
iter:  34  16:14:39  -4.65  -3.42  -563.745054    3      1      
iter:  35  16:17:01  -4.71  -2.97  -563.721098    3      1      
iter:  36  16:19:21  -5.02  -3.61  -563.722638    2      1      
iter:  37  16:21:40  -5.11  -3.62  -563.721581    3      1      
iter:  38  16:24:03  -5.26  -3.36  -563.720884    3      1      
iter:  39  16:26:25  -5.51  -3.73  -563.720221    2      1      
iter:  40  16:28:47  -5.45  -3.82  -563.725157    3      1      
iter:  41  16:31:11  -5.46  -3.35  -563.720580    3      1      
iter:  42  16:33:32  -5.72  -3.70  -563.720027    2      1      
iter:  43  16:35:57  -5.44  -3.84  -563.724388    3      1      
iter:  44  16:38:18  -5.46  -3.46  -563.720665    3      1      
iter:  45  16:40:43  -5.90  -3.68  -563.720366    2      1      
iter:  46  16:43:07  -5.90  -3.90  -563.720820    2      1      
iter:  47  16:45:31  -5.90  -3.51  -563.720936    2      1      
iter:  48  16:47:53  -6.32  -3.81  -563.720424    2      1      
iter:  49  16:50:17  -6.11  -4.05  -563.719939    2      1      
iter:  50  16:52:42  -5.85  -3.75  -563.721670    3      1      
iter:  51  16:55:05  -6.01  -3.68  -563.720576    2      1      
iter:  52  16:57:29  -6.11  -3.97  -563.723136    2      1      
iter:  53  16:59:52  -5.94  -3.51  -563.720051    2      1      
iter:  54  17:02:11  -6.33  -3.78  -563.720225    2      1      
iter:  55  17:04:32  -6.72  -4.18  -563.720536    2      1      
iter:  56  17:06:55  -6.35  -4.03  -563.720080    2      1      
iter:  57  17:09:18  -6.38  -3.84  -563.720281    2      1      
iter:  58  17:11:35  -6.35  -4.07  -563.720194    2      1      
iter:  59  17:13:55  -6.07  -3.70  -563.721741    2      1      
iter:  60  17:16:17  -6.19  -3.70  -563.720194    2      1      
iter:  61  17:18:39  -6.82  -4.14  -563.720104    2      1      
iter:  62  17:20:59  -6.63  -4.11  -563.720529    2      1      
iter:  63  17:23:21  -6.75  -4.01  -563.720183    2      1      
iter:  64  17:25:41  -6.87  -4.26  -563.720774    2      1      
iter:  65  17:28:01  -6.51  -3.95  -563.719754    2      1      
iter:  66  17:30:24  -6.34  -3.85  -563.720498    2      1      
iter:  67  17:32:44  -6.74  -4.10  -563.720390    2      1      
iter:  68  17:35:07  -6.64  -4.14  -563.720194    2      1      
iter:  69  17:37:31  -6.82  -4.06  -563.720297    2      1      
iter:  70  17:39:52  -7.25  -4.24  -563.720064    2      1      
iter:  71  17:42:16  -7.10  -4.30  -563.720740    2      1      
iter:  72  17:44:28  -6.75  -4.04  -563.719989    2      1      
iter:  73  17:46:43  -6.89  -4.21  -563.720241    2      1      
iter:  74  17:48:56  -6.79  -4.17  -563.720328    2      1      
iter:  75  17:51:06  -6.80  -4.12  -563.720142    2      1      
iter:  76  17:53:18  -7.20  -4.27  -563.720371    2      1      
iter:  77  17:55:30  -7.37  -4.28  -563.719927    2      1      
iter:  78  17:57:40  -7.25  -4.31  -563.720346    2      1      
iter:  79  17:59:53  -7.32  -4.33  -563.720125    2      1      
iter:  80  18:02:03  -7.25  -4.38  -563.720196    2      1      
iter:  81  18:04:15  -7.01  -4.28  -563.720253    2      1      
iter:  82  18:06:29  -7.15  -4.25  -563.720001    2      1      
iter:  83  18:08:39  -7.34  -4.32  -563.720407    2      1      
iter:  84  18:10:51  -7.40  -4.37  -563.720025    2      1      

Converged after 84 iterations.

Dipole moment: (-45.163489, -26.986420, 0.141230) |e|*Ang

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

Kinetic:       +348.781599
Potential:     -470.670689
External:        +0.000000
XC:            -468.196413
Entropy (-ST):   -2.956312
Local:          +27.843633
--------------------------
Free energy:   -565.198181
Extrapolated:  -563.720025

Fermi level: -5.88578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.93630    0.13859
  0   328     -5.88694    0.11176
  0   329     -5.88333    0.10975
  0   330     -5.87363    0.10437

  1   327     -5.94003    0.28107
  1   328     -5.92426    0.26446
  1   329     -5.92044    0.26035
  1   330     -5.90331    0.24165



Forces in eV/Ang:
  0 O    -0.00000    0.00688    1.72488
  1 Mn    0.00000   -0.04499   -2.46083
  2 Mn   -0.00000    0.00011    2.77273
  3 O    -0.91728   -0.00174   -1.01820
  4 O     0.91728   -0.00174   -1.01820
  5 O     0.00000   -0.00429    0.35067
  6 O     0.00000   -0.03416   -0.70127
  7 Mn   -0.00000    0.16630    0.25011
  8 Mn   -0.00000    0.01514   -0.64479
  9 O     0.02755   -0.05225   -0.01662
 10 O    -0.02755   -0.05225   -0.01662
 11 O    -0.00000    0.18470    0.33378
 12 O    -0.00000    0.02845   -0.04617
 13 Mn    0.00000   -0.00587    0.05886
 14 Mn   -0.00000    0.01848    0.03509
 15 O    -0.01131   -0.00010   -0.00495
 16 O     0.01131   -0.00010   -0.00495
 17 O    -0.00000    0.06372   -0.06903
 18 O     0.00000   -0.00291   -0.00836
 19 Mn   -0.00000    0.01211    0.02829
 20 Mn    0.00000   -0.19686   -0.16050
 21 O    -0.00308    0.07890    0.07078
 22 O     0.00308    0.07890    0.07078
 23 O    -0.00000    0.01129   -0.01153
 24 O     0.00000   -0.01360    1.68707
 25 Mn   -0.00000    0.02835   -2.49325
 26 Mn    0.00000   -0.00112    2.76712
 27 O    -0.92187   -0.00047   -1.01868
 28 O     0.92187   -0.00047   -1.01868
 29 O    -0.00000    0.00940    0.40336
 30 O    -0.00000    0.04779   -0.69066
 31 Mn    0.00000   -0.01125    0.30003
 32 Mn    0.00000   -0.09203   -0.31110
 33 O     0.02737    0.01663   -0.04501
 34 O    -0.02737    0.01663   -0.04501
 35 O     0.00000   -0.27463    0.32043
 36 O    -0.00000    0.01056    0.06032
 37 Mn   -0.00000    0.00368   -0.03885
 38 Mn    0.00000    0.00768    0.03358
 39 O    -0.03137   -0.00653    0.00936
 40 O     0.03137   -0.00653    0.00936
 41 O     0.00000   -0.01906   -0.10084
 42 O     0.00000   -0.00083   -0.00797
 43 Mn    0.00000   -0.02094   -0.07072
 44 Mn   -0.00000    0.19354    0.10010
 45 O     0.58665   -0.09429   -1.14790
 46 O    -0.58665   -0.09429   -1.14790
 47 O    -0.00000    0.06078    0.05805
 48 O    -0.00000    0.01023    1.66502
 49 Mn   -0.00000    0.01038   -2.39101
 50 Mn   -0.00000    0.00099    2.74484
 51 O    -0.91674    0.00214   -1.01656
 52 O     0.91674    0.00214   -1.01656
 53 O    -0.00000    0.00668    0.46631
 54 O     0.00000   -0.01234   -0.63090
 55 Mn    0.00000   -0.15558    0.23869
 56 Mn   -0.00000    0.04106   -0.08751
 57 O    -0.02345    0.03574    0.04365
 58 O     0.02345    0.03574    0.04365
 59 O    -0.00000    0.07806    0.35204
 60 O     0.00000   -0.03188    0.02097
 61 Mn    0.00000   -0.00711   -0.01407
 62 Mn    0.00000   -0.00623    0.00927
 63 O     0.00178   -0.00329    0.00586
 64 O    -0.00178   -0.00329    0.00586
 65 O    -0.00000    0.00773   -0.02479
 66 O    -0.00000    0.01463   -0.03308
 67 Mn   -0.00000    0.00531    0.00706
 68 Mn    0.00000   -0.04013    0.07336
 69 O     0.03253    0.03776   -0.05887
 70 O    -0.03253    0.03776   -0.05887
 71 O     0.00000   -0.01743   -0.06010
 72 N     0.00000   -1.30896    1.19723
 73 N    -0.00000    1.35100    1.37555

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.282166   22.969194    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.368578   23.006057    ( 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  18:16:06  -3.28   +inf  -564.072088    3      1      
iter:   2  18:18:24  -1.98  -2.45  -585.303672    36     1      
iter:   3  18:20:45  -2.42  -1.59  -566.172255    3      1      
iter:   4  18:23:05  -2.75  -2.03  -564.242723    4      1      
iter:   5  18:25:26  -3.08  -2.28  -563.722670    3      1      
iter:   6  18:27:52  -3.57  -3.22  -563.717649    3      1      
iter:   7  18:30:09  -3.87  -3.32  -563.714556    3      1      
iter:   8  18:32:26  -4.14  -3.37  -563.713043    3      1      
iter:   9  18:34:44  -4.38  -3.43  -563.713036    3      1      
iter:  10  18:37:04  -4.53  -3.44  -563.711237    3      1      
iter:  11  18:39:23  -4.88  -3.55  -563.717447    2      1      
iter:  12  18:41:46  -4.74  -3.11  -563.712701    3      1      
iter:  13  18:44:04  -4.67  -3.47  -563.721470    3      1      
iter:  14  18:46:25  -4.63  -3.14  -563.714880    2      1      
iter:  15  18:48:45  -4.67  -3.23  -563.709406    3      1      
iter:  16  18:51:05  -5.10  -3.61  -563.709539    3      1      
iter:  17  18:53:29  -5.18  -3.43  -563.714062    2      1      
iter:  18  18:56:00  -5.51  -3.29  -563.707280    2      1      
iter:  19  18:58:19  -5.16  -3.61  -563.712660    3      1      
iter:  20  19:00:33  -5.10  -3.28  -563.707397    3      1      
iter:  21  19:02:57  -5.37  -3.70  -563.708237    2      1      
iter:  22  19:05:21  -5.24  -3.58  -563.710234    3      1      
iter:  23  19:07:43  -5.48  -3.50  -563.706979    3      1      
iter:  24  19:10:02  -5.94  -3.75  -563.707313    2      1      
iter:  25  19:12:27  -5.36  -3.86  -563.709249    2      1      
iter:  26  19:14:49  -5.41  -3.25  -563.707561    2      1      
iter:  27  19:17:14  -5.50  -3.78  -563.707740    2      1      
iter:  28  19:19:35  -5.60  -3.86  -563.708699    3      1      
iter:  29  19:21:58  -5.52  -3.53  -563.708382    3      1      
iter:  30  19:24:20  -5.69  -3.66  -563.706732    2      1      
iter:  31  19:26:44  -5.30  -3.90  -563.709110    3      1      
iter:  32  19:29:05  -5.52  -3.34  -563.706610    3      1      
iter:  33  19:31:29  -6.04  -3.94  -563.706727    2      1      
iter:  34  19:33:50  -6.24  -3.87  -563.706330    2      1      
iter:  35  19:36:14  -6.07  -4.14  -563.706182    3      1      
iter:  36  19:38:35  -6.00  -3.97  -563.706877    2      1      
iter:  37  19:40:57  -5.88  -3.92  -563.707332    2      1      
iter:  38  19:43:21  -5.93  -3.77  -563.705801    2      1      
iter:  39  19:45:43  -6.22  -3.91  -563.706200    2      1      
iter:  40  19:48:04  -6.48  -4.15  -563.706164    2      1      
iter:  41  19:50:26  -6.81  -4.11  -563.706097    2      1      
iter:  42  19:52:48  -6.67  -4.41  -563.706076    2      1      
iter:  43  19:55:07  -6.63  -4.18  -563.705840    2      1      
iter:  44  19:57:27  -6.47  -4.25  -563.707421    2      1      
iter:  45  19:59:48  -6.49  -3.78  -563.706161    2      1      
iter:  46  20:02:10  -6.42  -4.07  -563.706245    2      1      
iter:  47  20:04:29  -6.48  -3.98  -563.706099    2      1      
iter:  48  20:06:48  -6.97  -4.23  -563.706040    2      1      
iter:  49  20:09:08  -7.15  -4.42  -563.706195    2      1      
iter:  50  20:11:31  -6.87  -4.26  -563.705621    2      1      
iter:  51  20:13:50  -6.88  -4.13  -563.706149    2      1      
iter:  52  20:16:10  -6.80  -4.24  -563.706255    2      1      
iter:  53  20:18:28  -6.60  -4.10  -563.706083    2      1      
iter:  54  20:20:45  -6.82  -4.20  -563.706134    2      1      
iter:  55  20:23:07  -7.00  -4.26  -563.705811    2      1      
iter:  56  20:25:29  -7.13  -4.36  -563.706277    2      1      
iter:  57  20:27:50  -7.22  -4.31  -563.705925    2      1      
iter:  58  20:30:14  -7.35  -4.41  -563.705888    2      1      
iter:  59  20:32:35  -7.13  -4.40  -563.706079    2      1      
iter:  60  20:34:59  -7.09  -4.24  -563.705879    2      1      
iter:  61  20:37:20  -7.06  -4.36  -563.706262    2      1      
iter:  62  20:39:46  -7.18  -4.26  -563.705795    2      1      
iter:  63  20:42:07  -7.15  -4.35  -563.706091    2      1      
iter:  64  20:44:32  -7.48  -4.39  -563.706099    2      1      

Converged after 64 iterations.

Dipole moment: (-45.163379, -26.987571, 0.145243) |e|*Ang

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

Kinetic:       +350.331606
Potential:     -471.911218
External:        +0.000000
XC:            -468.495031
Entropy (-ST):   -2.955706
Local:          +27.846396
--------------------------
Free energy:   -565.183952
Extrapolated:  -563.706099

Fermi level: -5.88254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.93241    0.13826
  0   328     -5.88440    0.11214
  0   329     -5.88039    0.10992
  0   330     -5.87134    0.10490

  1   327     -5.93790    0.28220
  1   328     -5.92150    0.26497
  1   329     -5.91671    0.25982
  1   330     -5.89982    0.24137



Forces in eV/Ang:
  0 O    -0.00000    0.00747    1.72389
  1 Mn    0.00000   -0.04435   -2.46599
  2 Mn   -0.00000    0.00074    2.77322
  3 O    -0.91790   -0.00115   -1.01848
  4 O     0.91790   -0.00115   -1.01848
  5 O     0.00000   -0.00395    0.35005
  6 O     0.00000   -0.03407   -0.70348
  7 Mn   -0.00000    0.16648    0.24987
  8 Mn   -0.00000    0.01506   -0.64598
  9 O     0.02713   -0.05217   -0.01756
 10 O    -0.02713   -0.05217   -0.01756
 11 O    -0.00000    0.18480    0.33252
 12 O    -0.00000    0.02844   -0.04755
 13 Mn    0.00000   -0.00765    0.05714
 14 Mn   -0.00000    0.01835    0.03194
 15 O    -0.01141    0.00146   -0.00565
 16 O     0.01141    0.00146   -0.00565
 17 O    -0.00000    0.06058   -0.06728
 18 O     0.00000   -0.00259   -0.00638
 19 Mn   -0.00000    0.01015    0.02113
 20 Mn    0.00000   -0.19177   -0.16821
 21 O    -0.00164    0.07808    0.06660
 22 O     0.00164    0.07808    0.06660
 23 O    -0.00000    0.01006   -0.01212
 24 O     0.00000   -0.01428    1.68613
 25 Mn   -0.00000    0.02825   -2.49936
 26 Mn    0.00000   -0.00183    2.76759
 27 O    -0.92251   -0.00048   -1.01892
 28 O     0.92251   -0.00048   -1.01892
 29 O    -0.00000    0.00896    0.40249
 30 O    -0.00000    0.04765   -0.69282
 31 Mn    0.00000   -0.01140    0.29989
 32 Mn    0.00000   -0.09215   -0.31228
 33 O     0.02700    0.01655   -0.04605
 34 O    -0.02700    0.01655   -0.04605
 35 O     0.00000   -0.27482    0.31916
 36 O    -0.00000    0.00943    0.05788
 37 Mn   -0.00000    0.00475   -0.03879
 38 Mn   -0.00000    0.00948    0.03018
 39 O    -0.03127   -0.00668    0.00874
 40 O     0.03127   -0.00668    0.00874
 41 O     0.00000   -0.01792   -0.09990
 42 O     0.00000   -0.00112   -0.00594
 43 Mn    0.00000   -0.02073   -0.07789
 44 Mn   -0.00000    0.19238    0.09548
 45 O     0.58454   -0.09528   -1.14734
 46 O    -0.58454   -0.09528   -1.14734
 47 O    -0.00000    0.06187    0.05696
 48 O    -0.00000    0.01031    1.66410
 49 Mn   -0.00000    0.00985   -2.39622
 50 Mn   -0.00000    0.00106    2.74509
 51 O    -0.91734    0.00154   -1.01682
 52 O     0.91734    0.00154   -1.01682
 53 O    -0.00000    0.00674    0.46560
 54 O     0.00000   -0.01229   -0.63261
 55 Mn    0.00000   -0.15561    0.23842
 56 Mn   -0.00000    0.04137   -0.08892
 57 O    -0.02385    0.03574    0.04270
 58 O     0.02385    0.03574    0.04270
 59 O    -0.00000    0.07816    0.35103
 60 O     0.00000   -0.03112    0.01989
 61 Mn    0.00000   -0.00636   -0.01249
 62 Mn    0.00000   -0.00890    0.00734
 63 O     0.00200   -0.00411    0.00506
 64 O    -0.00200   -0.00411    0.00506
 65 O    -0.00000    0.00797   -0.02832
 66 O    -0.00000    0.01487   -0.03292
 67 Mn   -0.00000    0.00686   -0.00047
 68 Mn    0.00000   -0.04086    0.07381
 69 O     0.03422    0.03886   -0.06291
 70 O    -0.03422    0.03886   -0.06291
 71 O     0.00000   -0.01728   -0.06126
 72 N     0.00000   -2.58076    1.15956
 73 N    -0.00000    2.60494    1.41142

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.285991   22.969992    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.363953   23.007298    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:27:15  -3.04   +inf  -567.176572    4      1      
iter:   2  21:29:24  -0.32  -1.91  -865.079921    36     1      
iter:   3  21:31:46  -1.69  -1.04  -641.168033    36     1      
iter:   4  21:34:08  -1.68  -1.37  -575.533387    3      1      
iter:   5  21:36:31  -1.86  -1.73  -566.156800    4      1      
iter:   6  21:38:54  -2.08  -2.02  -564.190613    3      1      
iter:   7  21:41:15  -1.84  -2.38  -572.731071    3      1      
iter:   8  21:43:36  -2.48  -1.72  -564.673809    4      1      
iter:   9  21:45:59  -2.86  -2.17  -563.812438    3      1      
iter:  10  21:48:22  -3.29  -2.58  -563.791235    3      1      
iter:  11  21:50:44  -3.32  -2.64  -564.014849    3      1      
iter:  12  21:53:07  -3.46  -2.47  -563.721664    3      1      
iter:  13  21:55:31  -3.86  -2.96  -563.697335    3      1      
iter:  14  21:57:51  -4.16  -3.19  -563.695465    2      1      
iter:  15  22:00:13  -4.34  -3.17  -563.707010    2      1      
iter:  16  22:02:35  -4.48  -3.09  -563.694365    3      1      
iter:  17  22:04:56  -4.70  -3.26  -563.688162    3      1      
iter:  18  22:07:17  -4.49  -3.44  -563.707271    3      1      
iter:  19  22:09:39  -4.57  -3.08  -563.697664    3      1      
iter:  20  22:12:02  -4.81  -3.17  -563.704361    3      1      
iter:  21  22:14:22  -4.89  -3.06  -563.688913    2      1      
iter:  22  22:16:46  -5.00  -3.28  -563.687387    3      1      
iter:  23  22:19:07  -5.26  -3.59  -563.692803    3      1      
iter:  24  22:21:28  -4.97  -3.25  -563.689367    3      1      
iter:  25  22:23:51  -5.05  -3.35  -563.689919    3      1      
iter:  26  22:26:12  -5.53  -3.36  -563.688083    2      1      
iter:  27  22:28:36  -5.54  -3.45  -563.690233    2      1      
iter:  28  22:30:57  -5.53  -3.34  -563.693979    2      1      
iter:  29  22:33:19  -5.46  -3.19  -563.685589    2      1      
iter:  30  22:35:42  -4.82  -3.51  -563.693734    3      1      
iter:  31  22:38:01  -4.74  -3.24  -563.686313    3      1      
iter:  32  22:40:24  -5.06  -3.40  -563.690027    3      1      
iter:  33  22:42:45  -5.52  -3.32  -563.688392    2      1      
iter:  34  22:45:05  -5.49  -3.35  -563.684209    2      1      
iter:  35  22:47:26  -5.56  -3.52  -563.686351    2      1      
iter:  36  22:49:49  -4.89  -3.43  -563.698844    3      1      
iter:  37  22:52:12  -5.01  -3.16  -563.686789    3      1      
iter:  38  22:54:36  -5.16  -3.43  -563.683113    3      1      
iter:  39  22:56:59  -5.41  -3.57  -563.684747    2      1      
iter:  40  22:59:23  -5.51  -3.60  -563.684619    2      1      
iter:  41  23:01:42  -5.91  -3.59  -563.684528    2      1      
iter:  42  23:04:06  -5.39  -3.61  -563.694476    3      1      
iter:  43  23:06:29  -5.15  -3.21  -563.686975    2      1      
iter:  44  23:08:57  -5.08  -3.43  -563.682817    3      1      
iter:  45  23:11:18  -5.46  -3.59  -563.686329    2      1      
iter:  46  23:13:40  -5.91  -3.43  -563.685625    2      1      
iter:  47  23:16:00  -6.64  -3.49  -563.684928    2      1      
iter:  48  23:18:23  -6.38  -3.52  -563.683850    2      1      
iter:  49  23:20:43  -5.58  -3.62  -563.683882    2      1      
iter:  50  23:23:03  -5.65  -3.66  -563.684625    2      1      
iter:  51  23:25:20  -5.02  -3.57  -563.687507    3      1      
iter:  52  23:27:41  -5.10  -3.20  -563.683928    3      1      
iter:  53  23:30:03  -5.55  -3.59  -563.682500    2      1      
iter:  54  23:32:24  -5.97  -3.68  -563.683511    2      1      
iter:  55  23:34:49  -6.05  -3.70  -563.683751    2      1      
iter:  56  23:37:10  -6.21  -3.57  -563.682682    2      1      
iter:  57  23:39:32  -5.32  -3.78  -563.686145    3      1      
iter:  58  23:41:55  -5.37  -3.23  -563.682843    3      1      
iter:  59  23:44:16  -5.98  -3.77  -563.682712    2      1      
iter:  60  23:46:39  -6.35  -3.80  -563.682790    2      1      
iter:  61  23:48:58  -6.38  -3.73  -563.682047    2      1      
iter:  62  23:51:20  -6.38  -3.97  -563.682913    2      1      
iter:  63  23:53:42  -5.75  -3.74  -563.681172    3      1      
iter:  64  23:56:02  -5.45  -3.60  -563.682220    3      1      
iter:  65  23:58:25  -5.72  -3.59  -563.682773    3      1      
iter:  66  00:00:47  -6.09  -3.71  -563.681956    2      1      
iter:  67  00:03:06  -6.38  -4.07  -563.681953    2      1      
iter:  68  00:05:29  -6.39  -3.92  -563.681411    2      1      
iter:  69  00:07:52  -6.28  -4.07  -563.681881    2      1      
iter:  70  00:10:16  -6.20  -3.80  -563.682017    2      1      
iter:  71  00:12:37  -5.76  -3.83  -563.681493    2      1      
iter:  72  00:14:55  -5.90  -3.47  -563.681656    2      1      
iter:  73  00:17:14  -6.46  -4.09  -563.681521    2      1      
iter:  74  00:19:33  -6.93  -3.98  -563.681347    2      1      
iter:  75  00:21:54  -7.00  -4.10  -563.681337    2      1      
iter:  76  00:24:11  -6.62  -4.24  -563.681761    2      1      
iter:  77  00:26:32  -6.52  -3.97  -563.680864    2      1      
iter:  78  00:28:51  -6.43  -3.99  -563.680907    2      1      
iter:  79  00:31:10  -6.16  -4.20  -563.681560    2      1      
iter:  80  00:33:32  -6.33  -3.79  -563.681658    2      1      
iter:  81  00:35:51  -7.01  -4.00  -563.681244    2      1      
iter:  82  00:38:09  -7.31  -4.27  -563.681260    2      1      
iter:  83  00:40:21  -7.34  -4.17  -563.681302    2      1      
iter:  84  00:42:32  -7.07  -4.27  -563.681281    2      1      
iter:  85  00:44:43  -6.85  -4.22  -563.681508    2      1      
iter:  86  00:46:56  -6.02  -4.03  -563.681463    2      1      
iter:  87  00:49:10  -6.09  -3.49  -563.681029    2      1      
iter:  88  00:51:33  -6.65  -4.24  -563.681109    2      1      
iter:  89  00:53:45  -7.23  -4.46  -563.681078    2      1      
iter:  90  00:55:48  -7.68  -4.48  -563.681053    2      1      

Converged after 90 iterations.

Dipole moment: (-45.163449, -26.989184, 0.148923) |e|*Ang

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

Kinetic:       +351.905476
Potential:     -473.163641
External:        +0.000000
XC:            -468.790604
Entropy (-ST):   -2.955591
Local:          +27.845511
--------------------------
Free energy:   -565.158848
Extrapolated:  -563.681053

Fermi level: -5.87904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.92909    0.13835
  0   328     -5.88080    0.11209
  0   329     -5.87677    0.10985
  0   330     -5.86756    0.10474

  1   327     -5.93392    0.28172
  1   328     -5.91797    0.26494
  1   329     -5.91332    0.25995
  1   330     -5.89635    0.24141



Forces in eV/Ang:
  0 O    -0.00000    0.00698    1.72513
  1 Mn    0.00000   -0.04499   -2.46519
  2 Mn   -0.00000    0.00009    2.77224
  3 O    -0.91747   -0.00174   -1.01920
  4 O     0.91747   -0.00174   -1.01920
  5 O     0.00000   -0.00425    0.34928
  6 O     0.00000   -0.03411   -0.70340
  7 Mn   -0.00000    0.16636    0.24967
  8 Mn   -0.00000    0.01532   -0.64602
  9 O     0.02760   -0.05222   -0.01794
 10 O    -0.02760   -0.05222   -0.01794
 11 O    -0.00000    0.18494    0.33270
 12 O    -0.00000    0.02879   -0.04651
 13 Mn    0.00000   -0.00793    0.05578
 14 Mn   -0.00000    0.01909    0.03229
 15 O    -0.01135    0.00179   -0.00487
 16 O     0.01135    0.00179   -0.00487
 17 O    -0.00000    0.05783   -0.06094
 18 O     0.00000   -0.00181   -0.00433
 19 Mn   -0.00000    0.00938    0.02290
 20 Mn    0.00000   -0.19115   -0.17964
 21 O    -0.00361    0.07786    0.06912
 22 O     0.00361    0.07786    0.06912
 23 O    -0.00000    0.01058   -0.00965
 24 O     0.00000   -0.01367    1.68740
 25 Mn   -0.00000    0.02840   -2.49752
 26 Mn    0.00000   -0.00107    2.76666
 27 O    -0.92201   -0.00040   -1.01963
 28 O     0.92201   -0.00040   -1.01963
 29 O    -0.00000    0.00936    0.40168
 30 O    -0.00000    0.04778   -0.69281
 31 Mn    0.00000   -0.01120    0.29964
 32 Mn    0.00000   -0.09200   -0.31223
 33 O     0.02749    0.01669   -0.04639
 34 O    -0.02749    0.01669   -0.04639
 35 O     0.00000   -0.27488    0.31942
 36 O    -0.00000    0.00868    0.05818
 37 Mn   -0.00000    0.00559   -0.03799
 38 Mn   -0.00000    0.00909    0.03062
 39 O    -0.03123   -0.00652    0.00954
 40 O     0.03123   -0.00652    0.00954
 41 O     0.00000   -0.01697   -0.09349
 42 O     0.00000   -0.00204   -0.00405
 43 Mn    0.00000   -0.02045   -0.07768
 44 Mn   -0.00000    0.19410    0.08551
 45 O     0.57714   -0.09473   -1.13788
 46 O    -0.57714   -0.09473   -1.13788
 47 O    -0.00000    0.06143    0.05956
 48 O    -0.00000    0.01023    1.66520
 49 Mn   -0.00000    0.01038   -2.39560
 50 Mn   -0.00000    0.00095    2.74456
 51 O    -0.91693    0.00206   -1.01753
 52 O     0.91693    0.00206   -1.01753
 53 O    -0.00000    0.00661    0.46468
 54 O     0.00000   -0.01236   -0.63297
 55 Mn    0.00000   -0.15571    0.23832
 56 Mn   -0.00000    0.04108   -0.08911
 57 O    -0.02334    0.03566    0.04233
 58 O     0.02334    0.03566    0.04233
 59 O    -0.00000    0.07812    0.35120
 60 O     0.00000   -0.03100    0.02155
 61 Mn    0.00000   -0.00709   -0.01293
 62 Mn    0.00000   -0.00937    0.00767
 63 O     0.00203   -0.00442    0.00576
 64 O    -0.00203   -0.00442    0.00576
 65 O    -0.00000    0.00834   -0.02591
 66 O    -0.00000    0.01456   -0.03067
 67 Mn   -0.00000    0.00755    0.00184
 68 Mn    0.00000   -0.04064    0.07228
 69 O     0.03175    0.03823   -0.06050
 70 O    -0.03175    0.03823   -0.06050
 71 O     0.00000   -0.01757   -0.06332
 72 N     0.00000   -3.95190    1.11087
 73 N    -0.00000    3.92261    1.46412

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.289034   22.970064    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.359886   23.007990    ( 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  01:01:06  -3.35   +inf  -564.968725    4      1      
iter:   2  01:03:29  -1.09  -2.10  -710.800695    3      1      
iter:   3  01:05:48  -2.06  -1.15  -590.825925    4      1      
iter:   4  01:08:14  -2.06  -1.53  -567.087244    2      1      
iter:   5  01:10:34  -2.25  -1.98  -564.389614    3      1      
iter:   6  01:12:53  -2.57  -2.33  -563.729858    4      1      
iter:   7  01:15:15  -2.56  -2.81  -564.648727    3      1      
iter:   8  01:17:36  -3.16  -2.15  -563.745991    3      1      
iter:   9  01:20:00  -3.53  -2.68  -563.685689    3      1      
iter:  10  01:22:21  -3.82  -2.85  -563.701212    2      1      
iter:  11  01:24:45  -3.99  -2.95  -563.663688    3      1      
iter:  12  01:27:08  -4.28  -3.22  -563.661809    3      1      
iter:  13  01:29:29  -4.42  -3.28  -563.656015    3      1      
iter:  14  01:31:52  -4.60  -3.45  -563.656276    3      1      
iter:  15  01:34:15  -4.79  -3.55  -563.675174    3      1      
iter:  16  01:36:38  -4.75  -3.02  -563.661631    3      1      
iter:  17  01:38:59  -4.96  -3.20  -563.654715    3      1      
iter:  18  01:41:22  -4.99  -3.52  -563.662552    3      1      
iter:  19  01:43:43  -5.08  -3.23  -563.662238    3      1      
iter:  20  01:46:08  -5.07  -3.25  -563.656040    3      1      
iter:  21  01:48:28  -4.45  -3.38  -563.706893    3      1      
iter:  22  01:50:52  -4.51  -2.84  -563.656698    3      1      
iter:  23  01:53:11  -5.22  -3.40  -563.657071    2      1      
iter:  24  01:55:33  -5.36  -3.41  -563.653106    2      1      
iter:  25  01:57:52  -5.48  -3.56  -563.658365    3      1      
iter:  26  02:00:15  -5.63  -3.28  -563.654477    2      1      
iter:  27  02:02:34  -5.08  -3.48  -563.654031    2      1      
iter:  28  02:04:58  -4.95  -3.59  -563.652929    2      1      
iter:  29  02:07:20  -5.39  -3.64  -563.654464    2      1      
iter:  30  02:09:43  -5.46  -3.43  -563.651849    3      1      
iter:  31  02:12:04  -5.07  -3.62  -563.655464    3      1      
iter:  32  02:14:27  -5.21  -3.20  -563.653391    2      1      
iter:  33  02:16:49  -5.49  -3.55  -563.650256    3      1      
iter:  34  02:19:11  -5.81  -3.84  -563.650686    2      1      
iter:  35  02:21:35  -5.39  -3.87  -563.650282    2      1      
iter:  36  02:23:59  -5.78  -3.80  -563.650008    2      1      
iter:  37  02:26:22  -6.24  -4.23  -563.649779    2      1      
iter:  38  02:28:47  -6.17  -4.29  -563.649570    2      1      
iter:  39  02:31:10  -6.33  -3.96  -563.650062    2      1      
iter:  40  02:33:36  -6.49  -4.23  -563.649445    2      1      
iter:  41  02:35:55  -6.60  -4.11  -563.649844    2      1      
iter:  42  02:38:19  -6.59  -4.25  -563.649667    2      1      
iter:  43  02:40:43  -6.69  -4.33  -563.649818    2      1      
iter:  44  02:43:08  -6.65  -4.37  -563.650007    2      1      
iter:  45  02:45:27  -6.71  -4.08  -563.649462    2      1      
iter:  46  02:47:52  -6.90  -4.26  -563.650169    2      1      
iter:  47  02:50:13  -7.03  -4.11  -563.649722    2      1      
iter:  48  02:52:35  -7.11  -4.36  -563.649758    2      1      
iter:  49  02:54:56  -7.12  -4.47  -563.649705    2      1      
iter:  50  02:57:17  -7.19  -4.43  -563.649687    2      1      
iter:  51  02:59:40  -6.94  -4.34  -563.650081    2      1      
iter:  52  03:02:04  -6.92  -4.22  -563.649460    2      1      
iter:  53  03:04:25  -7.17  -4.09  -563.649858    2      1      
iter:  54  03:06:48  -7.50  -4.43  -563.649751    2      1      

Converged after 54 iterations.

Dipole moment: (-45.163121, -26.990695, 0.152153) |e|*Ang

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

Kinetic:       +353.157667
Potential:     -474.139010
External:        +0.000000
XC:            -469.037372
Entropy (-ST):   -2.955798
Local:          +27.846864
--------------------------
Free energy:   -565.127650
Extrapolated:  -563.649751

Fermi level: -5.87564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.92570    0.13836
  0   328     -5.87731    0.11204
  0   329     -5.87335    0.10984
  0   330     -5.86405    0.10468

  1   327     -5.93039    0.28158
  1   328     -5.91459    0.26496
  1   329     -5.91030    0.26035
  1   330     -5.89324    0.24173



Forces in eV/Ang:
  0 O    -0.00000    0.00591    1.72514
  1 Mn    0.00000   -0.04580   -2.46310
  2 Mn    0.00000   -0.00063    2.77295
  3 O    -0.91900   -0.00219   -1.01905
  4 O     0.91900   -0.00219   -1.01905
  5 O     0.00000   -0.00474    0.35088
  6 O     0.00000   -0.03432   -0.70436
  7 Mn   -0.00000    0.16625    0.24992
  8 Mn   -0.00000    0.01518   -0.64612
  9 O     0.02748   -0.05225   -0.01764
 10 O    -0.02748   -0.05225   -0.01764
 11 O    -0.00000    0.18492    0.33257
 12 O    -0.00000    0.02868   -0.04647
 13 Mn    0.00000   -0.00746    0.05503
 14 Mn   -0.00000    0.01946    0.03288
 15 O    -0.01112    0.00186   -0.00470
 16 O     0.01112    0.00186   -0.00470
 17 O    -0.00000    0.05533   -0.05740
 18 O     0.00000   -0.00175   -0.00474
 19 Mn   -0.00000    0.00976    0.02519
 20 Mn    0.00000   -0.19068   -0.19047
 21 O    -0.00269    0.07815    0.07040
 22 O     0.00269    0.07815    0.07040
 23 O    -0.00000    0.01108   -0.00845
 24 O     0.00000   -0.01272    1.68744
 25 Mn   -0.00000    0.02825   -2.49362
 26 Mn    0.00000   -0.00050    2.76730
 27 O    -0.92363   -0.00053   -1.01948
 28 O     0.92363   -0.00053   -1.01948
 29 O    -0.00000    0.00977    0.40321
 30 O    -0.00000    0.04797   -0.69365
 31 Mn    0.00000   -0.01128    0.29992
 32 Mn    0.00000   -0.09191   -0.31219
 33 O     0.02737    0.01664   -0.04594
 34 O    -0.02737    0.01664   -0.04594
 35 O     0.00000   -0.27488    0.31923
 36 O    -0.00000    0.00864    0.05754
 37 Mn   -0.00000    0.00615   -0.03737
 38 Mn   -0.00000    0.00872    0.03119
 39 O    -0.03103   -0.00654    0.00956
 40 O     0.03103   -0.00654    0.00956
 41 O     0.00000   -0.01507   -0.08985
 42 O     0.00000   -0.00201   -0.00438
 43 Mn    0.00000   -0.02055   -0.07620
 44 Mn   -0.00000    0.19478    0.07725
 45 O     0.57493   -0.09484   -1.13292
 46 O    -0.57493   -0.09484   -1.13292
 47 O    -0.00000    0.06078    0.06078
 48 O    -0.00000    0.01033    1.66499
 49 Mn   -0.00000    0.01128   -2.39323
 50 Mn   -0.00000    0.00109    2.74534
 51 O    -0.91844    0.00264   -1.01737
 52 O     0.91844    0.00264   -1.01737
 53 O    -0.00000    0.00670    0.46632
 54 O     0.00000   -0.01233   -0.63453
 55 Mn    0.00000   -0.15552    0.23857
 56 Mn   -0.00000    0.04115   -0.08922
 57 O    -0.02349    0.03573    0.04265
 58 O     0.02349    0.03573    0.04265
 59 O    -0.00000    0.07811    0.35095
 60 O     0.00000   -0.03108    0.02201
 61 Mn    0.00000   -0.00788   -0.01358
 62 Mn    0.00000   -0.00932    0.00813
 63 O     0.00226   -0.00450    0.00597
 64 O    -0.00226   -0.00450    0.00597
 65 O    -0.00000    0.00823   -0.02595
 66 O    -0.00000    0.01460   -0.03124
 67 Mn   -0.00000    0.00728    0.00396
 68 Mn    0.00000   -0.04009    0.07295
 69 O     0.03229    0.03782   -0.05909
 70 O    -0.03229    0.03782   -0.05909
 71 O     0.00000   -0.01748   -0.05882
 72 N     0.00000   -5.16757    1.05896
 73 N    -0.00000    5.09699    1.51749

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.291899   22.971123    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.355896   23.009535    ( 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  05:01:06  -3.46   +inf  -564.218929    4      1      
iter:   2  05:03:28  -1.60  -2.29  -638.157720    4      1      
iter:   3  05:05:46  -2.18  -1.33  -569.203630    3      1      
iter:   4  05:08:06  -2.44  -1.87  -564.150934    4      1      
iter:   5  05:10:26  -2.71  -2.36  -563.673019    4      1      
iter:   6  05:12:48  -3.10  -2.84  -563.650387    3      1      
iter:   7  05:15:12  -3.61  -2.86  -563.624575    2      1      
iter:   8  05:17:35  -3.76  -3.31  -563.621691    3      1      
iter:   9  05:19:58  -4.11  -3.31  -563.628513    3      1      
iter:  10  05:22:21  -4.22  -3.19  -563.617940    3      1      
iter:  11  05:24:44  -4.47  -3.64  -563.618429    2      1      
iter:  12  05:27:08  -4.65  -3.63  -563.617377    2      1      
iter:  13  05:29:31  -4.65  -3.61  -563.626904    3      1      
iter:  14  05:31:52  -4.79  -3.21  -563.624190    3      1      
iter:  15  05:34:14  -4.69  -3.29  -563.619961    3      1      
iter:  16  05:36:38  -4.88  -3.28  -563.620244    2      1      
iter:  17  05:39:01  -5.29  -3.38  -563.616801    2      1      
iter:  18  05:41:25  -5.58  -3.63  -563.617835    2      1      
iter:  19  05:43:47  -5.45  -3.57  -563.617793    3      1      
iter:  20  05:46:10  -5.28  -3.60  -563.617341    3      1      
iter:  21  05:48:33  -5.23  -3.51  -563.615659    2      1      
iter:  22  05:50:55  -5.31  -3.47  -563.617958    2      1      
iter:  23  05:53:19  -5.59  -3.56  -563.620230    2      1      
iter:  24  05:55:38  -5.94  -3.38  -563.616559    2      1      
iter:  25  05:58:02  -5.63  -3.67  -563.618108    3      1      
iter:  26  06:00:24  -5.33  -3.48  -563.618064    3      1      
iter:  27  06:02:47  -5.21  -3.56  -563.617377    3      1      
iter:  28  06:05:07  -5.62  -3.45  -563.617127    3      1      
iter:  29  06:07:31  -5.41  -3.54  -563.614748    2      1      
iter:  30  06:09:52  -5.53  -3.52  -563.617672    2      1      
iter:  31  06:12:16  -5.93  -3.52  -563.616070    2      1      
iter:  32  06:14:39  -5.43  -3.68  -563.616202    2      1      
iter:  33  06:17:01  -5.51  -3.63  -563.617170    2      1      
iter:  34  06:19:22  -5.81  -3.61  -563.615287    2      1      
iter:  35  06:21:45  -5.80  -3.87  -563.615886    2      1      
iter:  36  06:24:06  -5.40  -3.60  -563.616309    3      1      
iter:  37  06:26:28  -5.48  -3.33  -563.616472    2      1      
iter:  38  06:28:49  -5.89  -3.62  -563.615127    2      1      
iter:  39  06:31:10  -6.07  -3.85  -563.616072    2      1      
iter:  40  06:33:32  -6.26  -3.70  -563.615402    2      1      
iter:  41  06:35:56  -6.19  -3.75  -563.615382    2      1      
iter:  42  06:38:16  -5.57  -4.00  -563.613937    2      1      
iter:  43  06:40:40  -5.74  -3.66  -563.614333    2      1      
iter:  44  06:43:01  -6.22  -3.92  -563.615552    2      1      
iter:  45  06:45:24  -6.56  -3.74  -563.614873    2      1      
iter:  46  06:47:47  -6.76  -3.88  -563.614932    2      1      
iter:  47  06:50:13  -6.75  -3.95  -563.614728    2      1      
iter:  48  06:52:36  -6.28  -3.93  -563.615103    2      1      
iter:  49  06:54:57  -6.10  -3.82  -563.614750    2      1      
iter:  50  06:57:18  -5.17  -3.97  -563.631653    2      1      
iter:  51  06:59:42  -5.26  -3.00  -563.614533    2      1      
iter:  52  07:02:01  -5.76  -4.11  -563.614420    2      1      
iter:  53  07:04:24  -6.40  -3.96  -563.614388    2      1      
iter:  54  07:06:45  -6.81  -4.12  -563.614298    2      1      
iter:  55  07:09:08  -6.85  -4.21  -563.614218    2      1      
iter:  56  07:11:29  -6.50  -4.17  -563.614564    2      1      
iter:  57  07:13:53  -6.30  -4.08  -563.613573    2      1      
iter:  58  07:16:15  -6.09  -3.99  -563.614719    2      1      
iter:  59  07:18:40  -6.24  -3.86  -563.613824    2      1      
iter:  60  07:21:02  -6.68  -4.11  -563.614270    2      1      
iter:  61  07:23:27  -7.13  -4.13  -563.614035    2      1      
iter:  62  07:25:49  -7.36  -4.59  -563.614100    2      1      
iter:  63  07:28:13  -7.30  -4.50  -563.613779    2      1      
iter:  64  07:30:33  -7.36  -4.52  -563.614067    2      1      
iter:  65  07:32:57  -7.29  -4.55  -563.614173    2      1      
iter:  66  07:35:10  -6.86  -4.31  -563.613871    2      1      
iter:  67  07:37:23  -6.96  -4.01  -563.614058    2      1      
iter:  68  07:39:34  -7.49  -4.53  -563.613968    2      1      

Converged after 68 iterations.

Dipole moment: (-45.163105, -26.991345, 0.154041) |e|*Ang

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

Kinetic:       +354.505465
Potential:     -475.204806
External:        +0.000000
XC:            -469.286354
Entropy (-ST):   -2.955699
Local:          +27.849577
--------------------------
Free energy:   -565.091817
Extrapolated:  -563.613968

Fermi level: -5.87348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.92350    0.13834
  0   328     -5.87502    0.11197
  0   329     -5.87135    0.10993
  0   330     -5.86215    0.10483

  1   327     -5.92875    0.28212
  1   328     -5.91236    0.26488
  1   329     -5.90778    0.25997
  1   330     -5.89094    0.24158



Forces in eV/Ang:
  0 O    -0.00000    0.00638    1.72384
  1 Mn    0.00000   -0.04548   -2.46364
  2 Mn    0.00000   -0.00030    2.77308
  3 O    -0.91790   -0.00210   -1.01849
  4 O     0.91790   -0.00210   -1.01849
  5 O     0.00000   -0.00470    0.35028
  6 O     0.00000   -0.03435   -0.70243
  7 Mn   -0.00000    0.16622    0.25013
  8 Mn   -0.00000    0.01488   -0.64614
  9 O     0.02773   -0.05251   -0.01737
 10 O    -0.02773   -0.05251   -0.01737
 11 O    -0.00000    0.18458    0.33274
 12 O    -0.00000    0.02827   -0.04631
 13 Mn    0.00000   -0.00663    0.05361
 14 Mn   -0.00000    0.01868    0.03220
 15 O    -0.01133    0.00081   -0.00555
 16 O     0.01133    0.00081   -0.00555
 17 O    -0.00000    0.05267   -0.05664
 18 O     0.00000   -0.00197   -0.00589
 19 Mn   -0.00000    0.00860    0.02044
 20 Mn    0.00000   -0.18760   -0.19630
 21 O    -0.00154    0.07765    0.06812
 22 O     0.00154    0.07765    0.06812
 23 O    -0.00000    0.01107   -0.00786
 24 O     0.00000   -0.01317    1.68612
 25 Mn   -0.00000    0.02825   -2.49523
 26 Mn    0.00000   -0.00078    2.76745
 27 O    -0.92260   -0.00050   -1.01900
 28 O     0.92260   -0.00050   -1.01900
 29 O    -0.00000    0.00966    0.40259
 30 O    -0.00000    0.04794   -0.69177
 31 Mn    0.00000   -0.01136    0.30016
 32 Mn    0.00000   -0.09164   -0.31208
 33 O     0.02765    0.01658   -0.04579
 34 O    -0.02765    0.01658   -0.04579
 35 O     0.00000   -0.27457    0.31935
 36 O    -0.00000    0.00871    0.05734
 37 Mn   -0.00000    0.00650   -0.03708
 38 Mn   -0.00000    0.00892    0.03046
 39 O    -0.03163   -0.00660    0.00874
 40 O     0.03163   -0.00660    0.00874
 41 O     0.00000   -0.01350   -0.08902
 42 O     0.00000   -0.00177   -0.00539
 43 Mn    0.00000   -0.02045   -0.08123
 44 Mn   -0.00000    0.19420    0.07267
 45 O     0.57199   -0.09519   -1.13017
 46 O    -0.57199   -0.09519   -1.13017
 47 O    -0.00000    0.06066    0.06106
 48 O    -0.00000    0.01029    1.66388
 49 Mn   -0.00000    0.01096   -2.39388
 50 Mn   -0.00000    0.00105    2.74525
 51 O    -0.91735    0.00252   -1.01682
 52 O     0.91735    0.00252   -1.01682
 53 O    -0.00000    0.00675    0.46598
 54 O     0.00000   -0.01228   -0.63225
 55 Mn    0.00000   -0.15542    0.23874
 56 Mn   -0.00000    0.04115   -0.08924
 57 O    -0.02325    0.03604    0.04287
 58 O     0.02325    0.03604    0.04287
 59 O    -0.00000    0.07815    0.35136
 60 O     0.00000   -0.03106    0.02341
 61 Mn    0.00000   -0.00857   -0.01540
 62 Mn    0.00000   -0.00811    0.00759
 63 O     0.00178   -0.00378    0.00514
 64 O    -0.00178   -0.00378    0.00514
 65 O    -0.00000    0.00834   -0.02838
 66 O    -0.00000    0.01475   -0.03255
 67 Mn   -0.00000    0.00823   -0.00121
 68 Mn    0.00000   -0.04036    0.07283
 69 O     0.03347    0.03822   -0.06117
 70 O    -0.03347    0.03822   -0.06117
 71 O     0.00000   -0.01734   -0.05884
 72 N     0.00000   -6.38434    1.00821
 73 N    -0.00000    6.28655    1.58871

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.293088   22.973220    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.353829   23.011963    ( 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  07:50:38  -3.64   +inf  -564.442164    4      1      
iter:   2  07:53:00  -1.34  -2.22  -660.844843    3      1      
iter:   3  07:55:19  -2.13  -1.28  -572.838919    4      1      
iter:   4  07:57:39  -2.30  -1.73  -564.242809    3      1      
iter:   5  07:59:59  -2.49  -2.31  -563.682304    3      1      
iter:   6  08:02:19  -2.97  -2.78  -563.648826    3      1      
iter:   7  08:04:40  -3.23  -2.79  -563.672138    3      1      
iter:   8  08:07:02  -3.66  -2.78  -563.611273    3      1      
iter:   9  08:09:32  -3.92  -3.16  -563.611037    2      1      
iter:  10  08:12:01  -4.09  -3.13  -563.688856    3      1      
iter:  11  08:14:12  -4.14  -2.76  -563.603011    3      1      
iter:  12  08:16:32  -4.49  -3.63  -563.601069    2      1      
iter:  13  08:18:53  -4.74  -3.56  -563.605515    3      1      
iter:  14  08:21:15  -4.78  -3.42  -563.602152    3      1      
iter:  15  08:23:37  -5.05  -3.46  -563.604377    2      1      
iter:  16  08:26:00  -5.08  -3.37  -563.600878    3      1      
iter:  17  08:28:24  -5.35  -3.70  -563.600801    3      1      
iter:  18  08:30:44  -5.68  -3.78  -563.602060    2      1      
iter:  19  08:33:05  -5.92  -3.62  -563.600706    2      1      
iter:  20  08:35:26  -6.10  -3.79  -563.600952    2      1      
iter:  21  08:37:45  -6.19  -3.75  -563.600651    2      1      
iter:  22  08:40:06  -6.02  -3.84  -563.601136    2      1      
iter:  23  08:42:26  -5.55  -3.68  -563.600721    3      1      
iter:  24  08:44:48  -5.29  -3.72  -563.600243    3      1      
iter:  25  08:47:10  -5.46  -3.36  -563.601309    2      1      
iter:  26  08:49:31  -5.71  -3.79  -563.601085    3      1      
iter:  27  08:51:52  -6.33  -3.66  -563.600438    2      1      
iter:  28  08:54:13  -6.79  -3.78  -563.600104    2      1      
iter:  29  08:56:34  -6.28  -3.87  -563.600637    2      1      
iter:  30  08:58:56  -6.29  -3.64  -563.599665    2      1      
iter:  31  09:01:18  -6.08  -3.87  -563.599012    2      1      
iter:  32  09:03:38  -5.34  -3.87  -563.604650    3      1      
iter:  33  09:05:56  -5.34  -3.36  -563.599566    3      1      
iter:  34  09:08:13  -5.92  -3.80  -563.599720    2      1      
iter:  35  09:10:33  -6.56  -3.83  -563.599040    2      1      
iter:  36  09:12:56  -6.88  -4.04  -563.599386    2      1      
iter:  37  09:15:15  -6.74  -3.94  -563.599103    2      1      
iter:  38  09:17:37  -6.35  -4.02  -563.598776    2      1      
iter:  39  09:19:57  -6.48  -4.26  -563.598386    2      1      
iter:  40  09:22:17  -6.22  -4.25  -563.598115    2      1      
iter:  41  09:24:35  -6.61  -4.15  -563.598697    2      1      
iter:  42  09:26:52  -6.63  -4.28  -563.598161    2      1      
iter:  43  09:29:10  -6.96  -4.18  -563.598394    2      1      
iter:  44  09:31:30  -7.28  -4.65  -563.598429    2      1      
iter:  45  09:33:51  -7.51  -4.52  -563.598372    2      1      

Converged after 45 iterations.

Dipole moment: (-45.163118, -26.992086, 0.155693) |e|*Ang

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

Kinetic:       +355.127084
Potential:     -475.698159
External:        +0.000000
XC:            -469.396960
Entropy (-ST):   -2.955717
Local:          +27.847521
--------------------------
Free energy:   -565.076231
Extrapolated:  -563.598372

Fermi level: -5.87182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.92206    0.13845
  0   328     -5.87333    0.11195
  0   329     -5.86954    0.10985
  0   330     -5.86018    0.10465

  1   327     -5.92653    0.28154
  1   328     -5.91070    0.26488
  1   329     -5.90636    0.26023
  1   330     -5.88935    0.24165



Forces in eV/Ang:
  0 O    -0.00000    0.00686    1.72418
  1 Mn    0.00000   -0.04508   -2.46250
  2 Mn   -0.00000    0.00010    2.77286
  3 O    -0.91775   -0.00171   -1.01863
  4 O     0.91775   -0.00171   -1.01863
  5 O     0.00000   -0.00418    0.35077
  6 O     0.00000   -0.03417   -0.70277
  7 Mn   -0.00000    0.16650    0.24989
  8 Mn   -0.00000    0.01555   -0.64591
  9 O     0.02722   -0.05205   -0.01732
 10 O    -0.02722   -0.05205   -0.01732
 11 O    -0.00000    0.18499    0.33333
 12 O    -0.00000    0.02864   -0.04570
 13 Mn    0.00000   -0.00727    0.05313
 14 Mn   -0.00000    0.01922    0.03286
 15 O    -0.01090    0.00155   -0.00422
 16 O     0.01090    0.00155   -0.00422
 17 O    -0.00000    0.05192   -0.05235
 18 O     0.00000   -0.00133   -0.00398
 19 Mn   -0.00000    0.00875    0.02412
 20 Mn    0.00000   -0.18709   -0.20249
 21 O    -0.00303    0.07792    0.06971
 22 O     0.00303    0.07792    0.06971
 23 O    -0.00000    0.01106   -0.00737
 24 O     0.00000   -0.01354    1.68648
 25 Mn   -0.00000    0.02834   -2.49465
 26 Mn    0.00000   -0.00114    2.76725
 27 O    -0.92233   -0.00043   -1.01905
 28 O     0.92233   -0.00043   -1.01905
 29 O    -0.00000    0.00925    0.40300
 30 O    -0.00000    0.04780   -0.69215
 31 Mn    0.00000   -0.01127    0.30000
 32 Mn    0.00000   -0.09212   -0.31177
 33 O     0.02719    0.01666   -0.04578
 34 O    -0.02719    0.01666   -0.04578
 35 O     0.00000   -0.27490    0.32005
 36 O    -0.00000    0.00807    0.05731
 37 Mn   -0.00000    0.00711   -0.03671
 38 Mn   -0.00000    0.00878    0.03116
 39 O    -0.03121   -0.00651    0.00988
 40 O     0.03121   -0.00651    0.00988
 41 O     0.00000   -0.01349   -0.08476
 42 O     0.00000   -0.00251   -0.00358
 43 Mn    0.00000   -0.02041   -0.07822
 44 Mn   -0.00000    0.19435    0.06817
 45 O     0.56365   -0.09500   -1.11780
 46 O    -0.56365   -0.09500   -1.11780
 47 O    -0.00000    0.06084    0.06168
 48 O    -0.00000    0.01018    1.66425
 49 Mn   -0.00000    0.01050   -2.39285
 50 Mn   -0.00000    0.00100    2.74495
 51 O    -0.91720    0.00205   -1.01696
 52 O     0.91720    0.00205   -1.01696
 53 O    -0.00000    0.00663    0.46627
 54 O     0.00000   -0.01234   -0.63247
 55 Mn    0.00000   -0.15579    0.23852
 56 Mn   -0.00000    0.04106   -0.08892
 57 O    -0.02374    0.03551    0.04292
 58 O     0.02374    0.03551    0.04292
 59 O    -0.00000    0.07810    0.35162
 60 O     0.00000   -0.03092    0.02389
 61 Mn    0.00000   -0.00878   -0.01515
 62 Mn    0.00000   -0.00882    0.00818
 63 O     0.00231   -0.00440    0.00642
 64 O    -0.00231   -0.00440    0.00642
 65 O    -0.00000    0.00852   -0.02593
 66 O    -0.00000    0.01451   -0.03074
 67 Mn   -0.00000    0.00820    0.00303
 68 Mn    0.00000   -0.04001    0.07180
 69 O     0.03166    0.03757   -0.05958
 70 O    -0.03166    0.03757   -0.05958
 71 O     0.00000   -0.01764   -0.05968
 72 N     0.00000   -7.00053    0.97395
 73 N    -0.00000    6.89078    1.64602

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.294819   22.976873    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.351542   23.015542    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:05:45  -3.82   +inf  -563.652548    3      1      
iter:   2  11:08:08  -2.47  -2.73  -576.814908    3      1      
iter:   3  11:10:27  -2.90  -1.63  -563.657065    3      1      
iter:   4  11:12:47  -3.50  -2.81  -563.587029    2      1      
iter:   5  11:15:09  -3.86  -3.30  -563.587060    3      1      
iter:   6  11:17:27  -4.27  -3.27  -563.583544    3      1      
iter:   7  11:19:47  -4.74  -3.26  -563.581973    2      1      
iter:   8  11:22:06  -4.92  -3.74  -563.582057    3      1      
iter:   9  11:24:26  -5.14  -3.49  -563.580325    2      1      
iter:  10  11:26:58  -5.28  -3.97  -563.580584    2      1      
iter:  11  11:29:19  -5.42  -3.72  -563.579682    2      1      
iter:  12  11:31:30  -5.34  -3.80  -563.590032    3      1      
iter:  13  11:33:52  -5.27  -3.18  -563.580552    2      1      
iter:  14  11:36:11  -5.43  -3.39  -563.580378    3      1      
iter:  15  11:38:34  -5.79  -3.86  -563.580614    2      1      
iter:  16  11:40:55  -6.11  -3.68  -563.580567    2      1      
iter:  17  11:43:20  -6.19  -3.67  -563.580167    2      1      
iter:  18  11:45:40  -5.24  -3.74  -563.584347    3      1      
iter:  19  11:48:05  -5.35  -3.19  -563.581370    3      1      
iter:  20  11:50:25  -5.54  -3.66  -563.580178    3      1      
iter:  21  11:52:50  -5.73  -3.61  -563.580264    3      1      
iter:  22  11:55:10  -5.91  -3.85  -563.579921    2      1      
iter:  23  11:57:34  -6.41  -3.78  -563.579759    2      1      
iter:  24  11:59:55  -5.77  -3.88  -563.580175    3      1      
iter:  25  12:02:19  -5.05  -3.78  -563.600183    3      1      
iter:  26  12:04:41  -5.12  -2.93  -563.579734    3      1      
iter:  27  12:07:05  -5.41  -3.72  -563.578867    3      1      
iter:  28  12:09:26  -5.69  -3.87  -563.579122    2      1      
iter:  29  12:11:49  -6.06  -4.18  -563.578940    2      1      
iter:  30  12:14:12  -6.50  -4.07  -563.578731    2      1      
iter:  31  12:16:36  -6.11  -4.24  -563.578152    2      1      
iter:  32  12:18:56  -6.23  -3.72  -563.578851    2      1      
iter:  33  12:21:18  -6.39  -4.14  -563.578822    2      1      
iter:  34  12:23:42  -6.49  -4.23  -563.578592    2      1      
iter:  35  12:26:03  -6.49  -4.29  -563.578576    2      1      
iter:  36  12:28:25  -6.67  -4.36  -563.578763    2      1      
iter:  37  12:30:46  -6.72  -4.34  -563.578624    2      1      
iter:  38  12:33:09  -6.57  -4.31  -563.578130    2      1      
iter:  39  12:35:29  -6.62  -3.80  -563.578616    2      1      
iter:  40  12:37:52  -6.99  -4.59  -563.578550    2      1      
iter:  41  12:40:13  -7.16  -4.58  -563.578490    2      1      
iter:  42  12:42:32  -7.36  -4.61  -563.578460    2      1      
iter:  43  12:44:55  -7.50  -4.67  -563.578519    1      1      

Converged after 43 iterations.

Dipole moment: (-45.162995, -26.992193, 0.155847) |e|*Ang

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

Kinetic:       +355.861674
Potential:     -476.278265
External:        +0.000000
XC:            -469.534863
Entropy (-ST):   -2.955599
Local:          +27.850734
--------------------------
Free energy:   -565.056319
Extrapolated:  -563.578519

Fermi level: -5.87112

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.92149    0.13852
  0   328     -5.87246    0.11186
  0   329     -5.86879    0.10982
  0   330     -5.85929    0.10455

  1   327     -5.92554    0.28124
  1   328     -5.90991    0.26479
  1   329     -5.90562    0.26018
  1   330     -5.88869    0.24170



Forces in eV/Ang:
  0 O    -0.00000    0.00684    1.72428
  1 Mn    0.00000   -0.04504   -2.46104
  2 Mn   -0.00000    0.00015    2.77334
  3 O    -0.91753   -0.00177   -1.01835
  4 O     0.91753   -0.00177   -1.01835
  5 O     0.00000   -0.00428    0.35081
  6 O     0.00000   -0.03429   -0.70160
  7 Mn   -0.00000    0.16658    0.24982
  8 Mn   -0.00000    0.01545   -0.64571
  9 O     0.02713   -0.05215   -0.01718
 10 O    -0.02713   -0.05215   -0.01718
 11 O    -0.00000    0.18497    0.33295
 12 O    -0.00000    0.02848   -0.04583
 13 Mn    0.00000   -0.00674    0.05194
 14 Mn   -0.00000    0.02055    0.03345
 15 O    -0.01052    0.00214   -0.00442
 16 O     0.01052    0.00214   -0.00442
 17 O    -0.00000    0.05020   -0.05025
 18 O     0.00000   -0.00136   -0.00528
 19 Mn   -0.00000    0.00918    0.02682
 20 Mn    0.00000   -0.18419   -0.21052
 21 O    -0.00170    0.07797    0.07150
 22 O     0.00170    0.07797    0.07150
 23 O    -0.00000    0.01029   -0.00802
 24 O     0.00000   -0.01346    1.68656
 25 Mn   -0.00000    0.02835   -2.49328
 26 Mn    0.00000   -0.00117    2.76774
 27 O    -0.92209   -0.00043   -1.01876
 28 O     0.92209   -0.00043   -1.01876
 29 O    -0.00000    0.00931    0.40304
 30 O    -0.00000    0.04792   -0.69101
 31 Mn    0.00000   -0.01134    0.30006
 32 Mn    0.00000   -0.09197   -0.31151
 33 O     0.02713    0.01663   -0.04558
 34 O    -0.02713    0.01663   -0.04558
 35 O     0.00000   -0.27502    0.31954
 36 O    -0.00000    0.00775    0.05636
 37 Mn   -0.00000    0.00726   -0.03663
 38 Mn    0.00000    0.00749    0.03148
 39 O    -0.03113   -0.00663    0.00962
 40 O     0.03113   -0.00663    0.00962
 41 O     0.00000   -0.01221   -0.08228
 42 O     0.00000   -0.00251   -0.00467
 43 Mn    0.00000   -0.02042   -0.07687
 44 Mn   -0.00000    0.19270    0.06311
 45 O     0.55684   -0.09573   -1.10313
 46 O    -0.55684   -0.09573   -1.10313
 47 O    -0.00000    0.06154    0.06101
 48 O    -0.00000    0.01011    1.66434
 49 Mn   -0.00000    0.01045   -2.39155
 50 Mn   -0.00000    0.00099    2.74552
 51 O    -0.91694    0.00211   -1.01668
 52 O     0.91694    0.00211   -1.01668
 53 O    -0.00000    0.00666    0.46639
 54 O     0.00000   -0.01233   -0.63132
 55 Mn    0.00000   -0.15581    0.23842
 56 Mn   -0.00000    0.04106   -0.08881
 57 O    -0.02384    0.03563    0.04299
 58 O     0.02384    0.03563    0.04299
 59 O    -0.00000    0.07819    0.35093
 60 O     0.00000   -0.03069    0.02380
 61 Mn    0.00000   -0.00897   -0.01571
 62 Mn    0.00000   -0.00894    0.00830
 63 O     0.00251   -0.00484    0.00621
 64 O    -0.00251   -0.00484    0.00621
 65 O    -0.00000    0.00853   -0.02647
 66 O    -0.00000    0.01462   -0.03100
 67 Mn   -0.00000    0.00800    0.00575
 68 Mn    0.00000   -0.03985    0.07076
 69 O     0.03274    0.03749   -0.05788
 70 O    -0.03274    0.03749   -0.05788
 71 O     0.00000   -0.01766   -0.05816
 72 N     0.00000   -7.76092    0.92688
 73 N    -0.00000    7.65077    1.71155

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.295175   22.980960    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.351176   23.019520    ( 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  13:28:21  -3.94   +inf  -563.751272    2      1      
iter:   2  13:30:40  -2.16  -2.59  -587.601446    4      1      
iter:   3  13:32:59  -2.65  -1.54  -564.137947    3      1      
iter:   4  13:35:20  -3.19  -2.33  -563.756789    4      1      
iter:   5  13:37:39  -3.55  -2.57  -563.588094    3      1      
iter:   6  13:40:00  -3.90  -3.33  -563.584742    3      1      
iter:   7  13:42:23  -4.26  -3.86  -563.584048    3      1      
iter:   8  13:44:44  -4.50  -3.96  -563.583746    2      1      
iter:   9  13:47:07  -4.73  -3.96  -563.584230    2      1      
iter:  10  13:49:29  -4.75  -4.12  -563.589250    3      1      
iter:  11  13:51:52  -5.14  -3.34  -563.583555    3      1      
iter:  12  13:54:16  -5.36  -4.17  -563.583442    2      1      
iter:  13  13:56:37  -5.67  -4.14  -563.583677    2      1      
iter:  14  13:59:00  -5.79  -4.39  -563.584106    2      1      
iter:  15  14:01:22  -6.02  -4.18  -563.583169    2      1      
iter:  16  14:03:45  -6.24  -4.17  -563.583467    2      1      
iter:  17  14:06:07  -6.25  -3.94  -563.583815    2      1      
iter:  18  14:08:26  -6.40  -4.15  -563.583820    2      1      
iter:  19  14:10:48  -6.60  -4.23  -563.583400    2      1      
iter:  20  14:13:08  -6.83  -4.45  -563.583327    2      1      
iter:  21  14:15:28  -6.75  -4.24  -563.583845    2      1      
iter:  22  14:17:50  -6.93  -4.39  -563.583616    2      1      
iter:  23  14:20:12  -7.02  -4.40  -563.583360    2      1      
iter:  24  14:22:31  -7.08  -4.21  -563.583390    2      1      
iter:  25  14:24:53  -7.12  -4.50  -563.583678    2      1      
iter:  26  14:27:13  -7.26  -4.44  -563.583657    2      1      
iter:  27  14:29:34  -7.18  -4.50  -563.583341    2      1      
iter:  28  14:31:55  -7.35  -4.45  -563.583462    2      1      
iter:  29  14:34:13  -7.42  -4.42  -563.583679    2      1      

Converged after 29 iterations.

Dipole moment: (-45.163088, -26.992421, 0.156681) |e|*Ang

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

Kinetic:       +356.023240
Potential:     -476.423734
External:        +0.000000
XC:            -469.551716
Entropy (-ST):   -2.955335
Local:          +27.846197
--------------------------
Free energy:   -565.061346
Extrapolated:  -563.583679

Fermi level: -5.87103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.92107    0.13834
  0   328     -5.87273    0.11205
  0   329     -5.86896    0.10996
  0   330     -5.86001    0.10500

  1   327     -5.92667    0.28250
  1   328     -5.91001    0.26499
  1   329     -5.90514    0.25976
  1   330     -5.88830    0.24136



Forces in eV/Ang:
  0 O    -0.00000    0.00707    1.72390
  1 Mn    0.00000   -0.04482   -2.46624
  2 Mn   -0.00000    0.00022    2.77249
  3 O    -0.91774   -0.00159   -1.01867
  4 O     0.91774   -0.00159   -1.01867
  5 O     0.00000   -0.00405    0.34905
  6 O     0.00000   -0.03421   -0.70416
  7 Mn   -0.00000    0.16649    0.24935
  8 Mn   -0.00000    0.01575   -0.64604
  9 O     0.02689   -0.05211   -0.01809
 10 O    -0.02689   -0.05211   -0.01809
 11 O    -0.00000    0.18496    0.33228
 12 O    -0.00000    0.02829   -0.04637
 13 Mn    0.00000   -0.00760    0.05075
 14 Mn   -0.00000    0.01799    0.03040
 15 O    -0.01103    0.00109   -0.00603
 16 O     0.01103    0.00109   -0.00603
 17 O    -0.00000    0.05017   -0.05269
 18 O     0.00000   -0.00083   -0.00504
 19 Mn   -0.00000    0.00837    0.01976
 20 Mn    0.00000   -0.17965   -0.20755
 21 O    -0.00225    0.07909    0.07020
 22 O     0.00225    0.07909    0.07020
 23 O    -0.00000    0.01266   -0.00340
 24 O     0.00000   -0.01378    1.68619
 25 Mn   -0.00000    0.02822   -2.49884
 26 Mn    0.00000   -0.00133    2.76686
 27 O    -0.92213   -0.00049   -1.01912
 28 O     0.92213   -0.00049   -1.01912
 29 O    -0.00000    0.00906    0.40125
 30 O    -0.00000    0.04787   -0.69340
 31 Mn    0.00000   -0.01122    0.29952
 32 Mn    0.00000   -0.09210   -0.31197
 33 O     0.02680    0.01672   -0.04657
 34 O    -0.02680    0.01672   -0.04657
 35 O     0.00000   -0.27483    0.31892
 36 O    -0.00000    0.00821    0.05571
 37 Mn   -0.00000    0.00813   -0.03753
 38 Mn   -0.00000    0.00978    0.02882
 39 O    -0.03143   -0.00651    0.00848
 40 O     0.03143   -0.00651    0.00848
 41 O     0.00000   -0.01180   -0.08526
 42 O     0.00000   -0.00283   -0.00453
 43 Mn    0.00000   -0.02031   -0.07913
 44 Mn   -0.00000    0.19059    0.06861
 45 O     0.54330   -0.09700   -1.08159
 46 O    -0.54330   -0.09700   -1.08159
 47 O    -0.00000    0.05910    0.06539
 48 O    -0.00000    0.01028    1.66419
 49 Mn   -0.00000    0.01036   -2.39647
 50 Mn   -0.00000    0.00108    2.74450
 51 O    -0.91714    0.00201   -1.01701
 52 O     0.91714    0.00201   -1.01701
 53 O    -0.00000    0.00665    0.46459
 54 O     0.00000   -0.01232   -0.63359
 55 Mn    0.00000   -0.15586    0.23804
 56 Mn   -0.00000    0.04088   -0.08918
 57 O    -0.02405    0.03558    0.04212
 58 O     0.02405    0.03558    0.04212
 59 O    -0.00000    0.07810    0.35100
 60 O     0.00000   -0.03095    0.02322
 61 Mn    0.00000   -0.00883   -0.01680
 62 Mn    0.00000   -0.00872    0.00682
 63 O     0.00222   -0.00387    0.00466
 64 O    -0.00222   -0.00387    0.00466
 65 O    -0.00000    0.00853   -0.02978
 66 O    -0.00000    0.01462   -0.03249
 67 Mn   -0.00000    0.00859   -0.00125
 68 Mn    0.00000   -0.04119    0.07397
 69 O     0.03286    0.03671   -0.05944
 70 O    -0.03286    0.03671   -0.05944
 71 O     0.00000   -0.01766   -0.05686
 72 N     0.00000   -7.92156    0.96518
 73 N    -0.00000    7.81573    1.79286

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.293652   22.985165    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.352776   23.023016    ( 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  16:25:07  -3.44   +inf  -564.824220    3      1      
iter:   2  16:27:27  -1.14  -2.13  -700.991986    4      1      
iter:   3  16:29:47  -2.07  -1.17  -588.015708    3      1      
iter:   4  16:32:06  -2.01  -1.54  -567.126952    3      1      
iter:   5  16:34:27  -2.24  -1.97  -564.456219    3      1      
iter:   6  16:36:46  -2.56  -2.29  -563.704133    3      1      
iter:   7  16:39:07  -2.53  -2.81  -564.693476    3      1      
iter:   8  16:41:27  -3.14  -2.14  -563.676868    3      1      
iter:   9  16:43:51  -3.54  -2.79  -563.642576    3      1      
iter:  10  16:46:13  -3.83  -2.92  -563.643515    3      1      
iter:  11  16:48:35  -4.02  -3.05  -563.635499    3      1      
iter:  12  16:50:58  -4.18  -3.14  -563.628156    3      1      
iter:  13  16:53:22  -4.45  -3.23  -563.621361    3      1      
iter:  14  16:55:45  -4.66  -3.40  -563.619410    2      1      
iter:  15  16:58:06  -4.94  -3.55  -563.630121    2      1      
iter:  16  17:00:28  -4.94  -3.24  -563.620485    2      1      
iter:  17  17:02:52  -5.24  -3.66  -563.619380    3      1      
iter:  18  17:05:14  -5.20  -3.73  -563.619905    3      1      
iter:  19  17:07:35  -5.40  -3.52  -563.620549    3      1      
iter:  20  17:09:57  -5.82  -3.67  -563.618508    2      1      
iter:  21  17:12:20  -5.63  -3.89  -563.618706    2      1      
iter:  22  17:14:40  -5.94  -3.65  -563.619286    2      1      
iter:  23  17:17:02  -6.13  -3.89  -563.619441    2      1      
iter:  24  17:19:22  -6.14  -3.72  -563.618298    3      1      
iter:  25  17:21:43  -5.65  -3.84  -563.618068    3      1      
iter:  26  17:24:05  -5.83  -3.64  -563.618543    3      1      
iter:  27  17:26:27  -6.04  -3.98  -563.618891    2      1      
iter:  28  17:28:50  -6.27  -3.82  -563.617670    2      1      
iter:  29  17:31:12  -6.34  -3.98  -563.617667    2      1      
iter:  30  17:33:33  -6.58  -3.97  -563.617639    2      1      
iter:  31  17:35:55  -6.41  -4.19  -563.618214    2      1      
iter:  32  17:38:23  -6.49  -4.04  -563.617175    2      1      
iter:  33  17:40:43  -6.61  -4.13  -563.617200    2      1      
iter:  34  17:43:05  -6.54  -4.10  -563.617478    2      1      
iter:  35  17:45:25  -6.49  -4.17  -563.618325    2      1      
iter:  36  17:47:46  -6.73  -3.83  -563.617455    2      1      
iter:  37  17:50:08  -6.92  -4.32  -563.617225    2      1      
iter:  38  17:52:27  -6.90  -4.26  -563.617657    2      1      
iter:  39  17:54:50  -7.04  -4.19  -563.617533    2      1      
iter:  40  17:57:09  -6.99  -4.24  -563.617407    2      1      
iter:  41  17:59:31  -6.47  -4.25  -563.617286    2      1      
iter:  42  18:01:52  -6.48  -3.73  -563.617369    2      1      
iter:  43  18:04:14  -6.93  -4.34  -563.617437    2      1      
iter:  44  18:06:33  -7.04  -4.25  -563.617104    2      1      
iter:  45  18:08:53  -7.35  -4.43  -563.617233    2      1      
iter:  46  18:11:15  -7.58  -4.51  -563.617180    2      1      

Converged after 46 iterations.

Dipole moment: (-45.163289, -26.993526, 0.158968) |e|*Ang

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

Kinetic:       +355.452789
Potential:     -476.003006
External:        +0.000000
XC:            -469.425554
Entropy (-ST):   -2.955356
Local:          +27.836269
--------------------------
Free energy:   -565.094858
Extrapolated:  -563.617180

Fermi level: -5.86917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -5.91937    0.13843
  0   328     -5.87064    0.11193
  0   329     -5.86688    0.10984
  0   330     -5.85757    0.10468

  1   327     -5.92393    0.28159
  1   328     -5.90798    0.26481
  1   329     -5.90352    0.26002
  1   330     -5.88649    0.24142



Forces in eV/Ang:
  0 O    -0.00000    0.00684    1.72428
  1 Mn    0.00000   -0.04489   -2.46325
  2 Mn   -0.00000    0.00009    2.77160
  3 O    -0.91706   -0.00177   -1.01902
  4 O     0.91706   -0.00177   -1.01902
  5 O     0.00000   -0.00440    0.34958
  6 O     0.00000   -0.03410   -0.70216
  7 Mn   -0.00000    0.16635    0.24995
  8 Mn   -0.00000    0.01504   -0.64603
  9 O     0.02793   -0.05228   -0.01754
 10 O    -0.02793   -0.05228   -0.01754
 11 O    -0.00000    0.18466    0.33338
 12 O    -0.00000    0.02852   -0.04438
 13 Mn    0.00000   -0.00853    0.05069
 14 Mn   -0.00000    0.01922    0.03255
 15 O    -0.01097    0.00116   -0.00474
 16 O     0.01097    0.00116   -0.00474
 17 O    -0.00000    0.05210   -0.04875
 18 O     0.00000   -0.00110   -0.00310
 19 Mn   -0.00000    0.00858    0.02420
 20 Mn    0.00000   -0.18060   -0.20646
 21 O    -0.00447    0.08011    0.07388
 22 O     0.00447    0.08011    0.07388
 23 O    -0.00000    0.01306   -0.00008
 24 O     0.00000   -0.01361    1.68686
 25 Mn   -0.00000    0.02826   -2.49545
 26 Mn    0.00000   -0.00116    2.76598
 27 O    -0.92164   -0.00044   -1.01940
 28 O     0.92164   -0.00044   -1.01940
 29 O    -0.00000    0.00955    0.40149
 30 O    -0.00000    0.04767   -0.69157
 31 Mn    0.00000   -0.01138    0.29996
 32 Mn    0.00000   -0.09163   -0.31193
 33 O     0.02784    0.01655   -0.04613
 34 O    -0.02784    0.01655   -0.04613
 35 O     0.00000   -0.27471    0.32010
 36 O    -0.00000    0.00809    0.05783
 37 Mn   -0.00000    0.00828   -0.03724
 38 Mn   -0.00000    0.00835    0.03065
 39 O    -0.03175   -0.00652    0.00970
 40 O     0.03175   -0.00652    0.00970
 41 O     0.00000   -0.01422   -0.08077
 42 O     0.00000   -0.00283   -0.00268
 43 Mn    0.00000   -0.02050   -0.07313
 44 Mn   -0.00000    0.19103    0.07230
 45 O     0.53210   -0.09704   -1.06505
 46 O    -0.53210   -0.09704   -1.06505
 47 O    -0.00000    0.05851    0.06915
 48 O    -0.00000    0.01027    1.66470
 49 Mn   -0.00000    0.01045   -2.39347
 50 Mn   -0.00000    0.00101    2.74395
 51 O    -0.91652    0.00212   -1.01736
 52 O     0.91652    0.00212   -1.01736
 53 O    -0.00000    0.00657    0.46488
 54 O     0.00000   -0.01230   -0.63170
 55 Mn    0.00000   -0.15555    0.23861
 56 Mn   -0.00000    0.04114   -0.08919
 57 O    -0.02302    0.03581    0.04277
 58 O     0.02302    0.03581    0.04277
 59 O    -0.00000    0.07814    0.35202
 60 O     0.00000   -0.03086    0.02471
 61 Mn    0.00000   -0.00844   -0.01674
 62 Mn    0.00000   -0.00817    0.00776
 63 O     0.00208   -0.00410    0.00583
 64 O    -0.00208   -0.00410    0.00583
 65 O    -0.00000    0.00884   -0.02453
 66 O    -0.00000    0.01457   -0.02962
 67 Mn   -0.00000    0.00841    0.00284
 68 Mn    0.00000   -0.04148    0.07414
 69 O     0.03044    0.03525   -0.05623
 70 O    -0.03044    0.03525   -0.05623
 71 O     0.00000   -0.01753   -0.05928
 72 N     0.00000   -7.38125    0.94302
 73 N    -0.00000    7.27855    1.71051

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  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    2.291333   22.990294    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.354754   23.026688    ( 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  19:30:37  -3.70   +inf  -563.701000    3      1      
iter:   2  19:32:55  -3.04  -2.88  -565.091911    4      1      
iter:   3  19:35:10  -3.26  -2.18  -564.364649    4      1      
iter:   4  19:37:25  -3.70  -2.27  -563.673434    2      1      
iter:   5  19:39:43  -4.26  -3.08  -563.667751    3      1      
iter:   6  19:42:00  -4.68  -3.24  -563.658650    2      1      
iter:   7  19:44:18  -4.91  -3.90  -563.658470    3      1      
iter:   8  19:46:38  -5.02  -3.68  -563.658472    2      1      
iter:   9  19:48:58  -5.56  -3.75  -563.659244    3      1      
iter:  10  19:51:14  -5.47  -3.67  -563.657450    2      1      
iter:  11  19:53:32  -5.10  -3.82  -563.675934    3      1      
iter:  12  19:55:54  -5.09  -3.12  -563.661183    2      1      
iter:  13  19:58:15  -5.43  -3.33  -563.659057    2      1      
iter:  14  20:00:34  -5.58  -3.58  -563.658750    3      1      
iter:  15  20:02:52  -5.34  -3.56  -563.658268    3      1      
iter:  16  20:05:11  -5.51  -3.66  -563.658067    3      1      
iter:  17  20:07:28  -5.36  -3.73  -563.657752    2      1      
iter:  18  20:09:48  -4.63  -3.68  -563.729354    2      1      
iter:  19  20:12:07  -4.77  -2.77  -563.657040    2      1      
iter:  20  20:14:25  -5.36  -4.06  -563.657814    2      1      
iter:  21  20:16:45  -5.95  -4.03  -563.657693    2      1      
iter:  22  20:19:04  -6.29  -4.13  -563.657447    2      1      
iter:  23  20:21:21  -6.50  -4.20  -563.657536    2      1      
iter:  24  20:23:41  -6.19  -4.28  -563.658963    2      1      
iter:  25  20:25:59  -6.28  -3.74  -563.657697    2      1      
iter:  26  20:28:17  -6.58  -4.31  -563.657317    2      1      
iter:  27  20:30:36  -6.49  -4.26  -563.657528    2      1      
iter:  28  20:32:55  -6.61  -4.14  -563.657748    2      1      
