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

User:   hao@node032.cluster
Date:   Sun Jan 16 18:33:20 2022
Arch:   x86_64
Pid:    88716
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: 138.02 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   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O    Mn              
         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    2.124766   22.736388    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.526137   22.747831    ( 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  18:36:52  +0.80   +inf  -618.046078    3      1      
iter:   2  18:39:23  -0.01  -1.09  -630.695626    4      1      
iter:   3  18:41:49  +0.67  -1.08  -1226.384505    35     1      
iter:   4  18:44:16  +0.61  -0.84  -1155.963050    32     1      
iter:   5  18:46:42  -0.31  -0.86  -908.404559    37     1      
iter:   6  18:49:06  -0.54  -0.98  -667.275459    37     1      
iter:   7  18:51:43  +0.29  -1.22  -812.557688    38     1      
iter:   8  18:54:14  +0.66  -1.01  -772.404927    34     1      
iter:   9  18:56:36  -0.52  -1.04  -609.913872    34     1      
iter:  10  18:59:03  -1.00  -1.28  -580.794727    4      1      
iter:  11  19:01:33  -0.54  -1.38  -633.725421    3      1      
iter:  12  19:04:03  -0.80  -1.24  -580.784346    38     1      
iter:  13  19:06:30  -0.82  -1.40  -610.486508    35     1      
iter:  14  19:08:58  -1.12  -1.29  -574.948194    35     1      
iter:  15  19:11:24  -1.11  -1.44  -566.229761    37     1      
iter:  16  19:13:51  -1.48  -1.51  -567.306406    4      1      
iter:  17  19:16:20  -1.70  -1.51  -561.008247    37     1      
iter:  18  19:18:49  -2.00  -1.60  -560.285504    3      1      
iter:  19  19:21:18  -2.11  -1.64  -561.521262    3      1      
iter:  20  19:23:54  -1.80  -1.64  -564.340674    37     1      
iter:  21  19:26:23  -1.60  -1.66  -574.426001    3      1      
iter:  22  19:28:47  -1.71  -1.53  -562.179437    4      1      
iter:  23  19:31:14  -2.02  -1.78  -563.979529    4      1      
iter:  24  19:33:41  -2.03  -1.77  -561.840698    2      1      
iter:  25  19:36:08  -2.18  -1.90  -562.465399    3      1      
iter:  26  19:38:41  -2.15  -1.83  -561.857677    33     1      
iter:  27  19:41:09  -2.43  -1.86  -563.396070    4      1      
iter:  28  19:43:34  -2.25  -1.82  -563.420620    3      1      
iter:  29  19:46:03  -2.49  -1.79  -560.819656    3      1      
iter:  30  19:48:32  -2.57  -1.98  -560.820650    3      1      
iter:  31  19:51:01  -2.49  -2.06  -562.227343    3      1      
iter:  32  19:53:30  -2.26  -1.94  -561.769495    37     1      
iter:  33  19:55:58  -2.59  -1.93  -561.815580    3      1      
iter:  34  19:58:38  -2.44  -1.96  -563.825756    3      1      
iter:  35  20:01:00  -2.50  -1.83  -560.434810    3      1      
iter:  36  20:03:27  -3.11  -2.13  -560.185248    3      1      
iter:  37  20:05:57  -3.29  -2.21  -560.289294    3      1      
iter:  38  20:08:24  -2.83  -2.20  -561.008957    4      1      
iter:  39  20:10:50  -3.00  -2.06  -560.601378    3      1      
iter:  40  20:13:20  -2.78  -2.15  -562.571241    3      1      
iter:  41  20:15:46  -2.45  -1.94  -561.206527    3      1      
iter:  42  20:18:18  -2.68  -2.09  -560.464460    3      1      
iter:  43  20:20:45  -3.05  -2.24  -560.685701    3      1      
iter:  44  20:23:11  -3.01  -2.18  -560.673570    3      1      
iter:  45  20:25:39  -3.38  -2.17  -560.085982    4      1      
iter:  46  20:28:05  -3.80  -2.41  -560.090682    2      1      
iter:  47  20:30:44  -3.33  -2.43  -560.254737    3      1      
iter:  48  20:33:06  -3.19  -2.40  -560.559052    2      1      
iter:  49  20:35:31  -3.00  -2.25  -561.067288    3      1      
iter:  50  20:37:58  -3.23  -2.16  -560.271833    3      1      
iter:  51  20:40:28  -2.98  -2.45  -560.873410    3      1      
iter:  52  20:42:56  -3.39  -2.19  -560.157155    3      1      
iter:  53  20:45:25  -3.73  -2.59  -560.111631    3      1      
iter:  54  20:47:55  -4.12  -2.62  -560.093501    2      1      
iter:  55  20:50:20  -4.23  -2.72  -560.162133    3      1      
iter:  56  20:52:48  -4.05  -2.59  -560.114241    3      1      
iter:  57  20:55:17  -3.68  -2.69  -560.252971    3      1      
iter:  58  20:57:44  -3.76  -2.52  -560.118994    3      1      
iter:  59  21:00:14  -3.69  -2.80  -560.149347    3      1      
iter:  60  21:02:48  -3.67  -2.77  -560.272179    3      1      
iter:  61  21:05:23  -3.88  -2.52  -560.152278    2      1      
iter:  62  21:07:42  -4.20  -2.72  -560.110567    3      1      
iter:  63  21:10:11  -4.43  -2.84  -560.094917    3      1      
iter:  64  21:12:40  -4.85  -2.97  -560.092358    2      1      
iter:  65  21:15:07  -5.10  -2.99  -560.091519    2      1      
iter:  66  21:17:35  -4.96  -3.02  -560.097300    3      1      
iter:  67  21:20:04  -4.84  -3.04  -560.106151    3      1      
iter:  68  21:22:30  -4.37  -2.92  -560.163248    2      1      
iter:  69  21:25:00  -4.37  -2.67  -560.100999    3      1      
iter:  70  21:27:27  -4.52  -2.96  -560.100323    3      1      
iter:  71  21:29:51  -4.89  -3.03  -560.092435    3      1      
iter:  72  21:32:16  -5.39  -3.14  -560.092414    3      1      
iter:  73  21:34:54  -5.45  -3.16  -560.093663    3      1      
iter:  74  21:37:20  -4.61  -3.16  -560.162708    3      1      
iter:  75  21:39:48  -4.61  -2.67  -560.100792    2      1      
iter:  76  21:42:12  -4.55  -3.16  -560.097969    3      1      
iter:  77  21:44:40  -4.63  -3.09  -560.094406    3      1      
iter:  78  21:47:10  -4.97  -3.16  -560.093774    3      1      
iter:  79  21:49:39  -5.34  -3.22  -560.091473    3      1      
iter:  80  21:52:08  -5.38  -3.28  -560.098051    2      1      
iter:  81  21:54:38  -5.70  -3.14  -560.091043    2      1      
iter:  82  21:57:07  -5.38  -3.36  -560.094853    3      1      
iter:  83  21:59:35  -5.17  -3.25  -560.094962    3      1      
iter:  84  22:02:05  -5.27  -3.29  -560.094409    3      1      
iter:  85  22:04:37  -5.21  -3.32  -560.093949    3      1      
iter:  86  22:07:18  -5.09  -3.31  -560.104245    3      1      
iter:  87  22:09:42  -5.37  -3.01  -560.093107    2      1      
iter:  88  22:12:09  -5.56  -3.42  -560.092152    3      1      
iter:  89  22:14:35  -5.92  -3.42  -560.091407    2      1      
iter:  90  22:17:02  -6.01  -3.48  -560.092465    2      1      
iter:  91  22:19:29  -5.39  -3.48  -560.094037    3      1      
iter:  92  22:21:57  -5.05  -3.37  -560.118584    2      1      
iter:  93  22:24:25  -5.22  -2.97  -560.091840    2      1      
iter:  94  22:26:54  -5.49  -3.48  -560.092691    3      1      
iter:  95  22:29:20  -6.06  -3.43  -560.092207    2      1      
iter:  96  22:31:47  -6.75  -3.58  -560.092043    2      1      
iter:  97  22:34:15  -5.98  -3.60  -560.092233    2      1      
iter:  98  22:36:49  -5.59  -3.54  -560.094590    2      1      
iter:  99  22:39:22  -5.63  -3.28  -560.093817    2      1      
iter: 100  22:41:42  -5.44  -3.52  -560.098656    3      1      
iter: 101  22:44:08  -5.54  -3.23  -560.092550    2      1      
iter: 102  22:46:33  -6.15  -3.57  -560.092391    2      1      
iter: 103  22:48:57  -6.56  -3.69  -560.092518    2      1      
iter: 104  22:51:25  -6.52  -3.68  -560.093376    2      1      
iter: 105  22:53:44  -6.07  -3.65  -560.091642    2      1      
iter: 106  22:56:03  -5.51  -3.62  -560.099712    3      1      
iter: 107  22:58:26  -5.46  -3.15  -560.093410    2      1      
iter: 108  23:00:43  -5.78  -3.68  -560.092503    2      1      
iter: 109  23:03:04  -5.96  -3.68  -560.092068    2      1      
iter: 110  23:05:22  -6.51  -3.74  -560.091902    2      1      
iter: 111  23:07:42  -6.34  -3.82  -560.092829    2      1      
iter: 112  23:10:05  -6.19  -3.78  -560.094459    2      1      
iter: 113  23:12:24  -6.15  -3.51  -560.091958    2      1      
iter: 114  23:14:43  -5.97  -3.82  -560.092940    2      1      
iter: 115  23:17:04  -6.01  -3.78  -560.093219    2      1      
iter: 116  23:19:36  -6.45  -3.75  -560.092754    2      1      
iter: 117  23:21:55  -6.46  -3.95  -560.092204    2      1      
iter: 118  23:24:08  -6.76  -3.90  -560.092162    2      1      
iter: 119  23:26:27  -6.88  -3.86  -560.092610    2      1      
iter: 120  23:28:44  -6.75  -3.95  -560.092278    2      1      
iter: 121  23:30:58  -6.59  -3.98  -560.092109    2      1      
iter: 122  23:33:10  -6.86  -3.90  -560.092282    2      1      
iter: 123  23:35:23  -6.63  -4.05  -560.092515    2      1      
iter: 124  23:37:43  -6.85  -3.93  -560.092653    2      1      
iter: 125  23:40:01  -7.14  -3.93  -560.092132    2      1      
iter: 126  23:42:07  -7.26  -4.07  -560.092396    2      1      
iter: 127  23:44:21  -7.07  -4.10  -560.092561    2      1      
iter: 128  23:46:35  -7.23  -4.02  -560.092313    2      1      
iter: 129  23:48:49  -6.88  -4.13  -560.092406    2      1      
iter: 130  23:51:02  -6.85  -3.99  -560.092251    2      1      
iter: 131  23:53:17  -7.10  -3.94  -560.092535    2      1      
iter: 132  23:55:29  -7.31  -4.14  -560.092286    2      1      
iter: 133  23:57:42  -7.20  -4.14  -560.092208    2      1      
iter: 134  23:59:53  -7.41  -4.11  -560.092363    2      1      

Converged after 134 iterations.

Dipole moment: (-45.175894, -26.828636, -0.186028) |e|*Ang

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

Kinetic:       +324.926582
Potential:     -450.014728
External:        +0.000000
XC:            -461.393781
Entropy (-ST):   -2.987854
Local:          +27.883492
--------------------------
Free energy:   -561.586290
Extrapolated:  -560.092363

Fermi level: -6.21874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.26734    0.13759
  0   328     -6.22117    0.11246
  0   329     -6.21054    0.10656
  0   330     -6.19901    0.10018

  1   327     -6.26603    0.27380
  1   328     -6.25323    0.26017
  1   329     -6.25318    0.26011
  1   330     -6.23501    0.24025



Forces in eV/Ang:
  0 O    -0.00000    0.00607    1.73524
  1 Mn    0.00000   -0.04322   -2.47603
  2 Mn    0.00000   -0.00021    2.76430
  3 O    -0.92060   -0.00189   -1.01928
  4 O     0.92060   -0.00189   -1.01928
  5 O     0.00000   -0.00492    0.34927
  6 O     0.00000   -0.03337   -0.70292
  7 Mn   -0.00000    0.16485    0.25075
  8 Mn   -0.00000    0.01072   -0.63234
  9 O     0.02892   -0.05210   -0.02063
 10 O    -0.02892   -0.05210   -0.02063
 11 O    -0.00000    0.18464    0.32900
 12 O    -0.00000    0.02622   -0.11300
 13 Mn   -0.00000    0.04999    0.14109
 14 Mn   -0.00000    0.02575    0.05801
 15 O    -0.02016    0.00265   -0.00425
 16 O     0.02016    0.00265   -0.00425
 17 O    -0.00000    0.24810   -0.59334
 18 O     0.00000   -0.04011   -0.05746
 19 Mn   -0.00000    0.06294    0.12811
 20 Mn    0.00000   -0.16859    1.35409
 21 O     0.00023    0.03109    0.00021
 22 O    -0.00023    0.03109    0.00021
 23 O     0.00000   -0.01175   -0.12070
 24 O     0.00000   -0.01333    1.69293
 25 Mn   -0.00000    0.03203   -2.51147
 26 Mn    0.00000   -0.00093    2.75843
 27 O    -0.92523   -0.00047   -1.01955
 28 O     0.92523   -0.00047   -1.01955
 29 O    -0.00000    0.01115    0.40840
 30 O    -0.00000    0.04741   -0.69232
 31 Mn    0.00000   -0.01093    0.29970
 32 Mn    0.00000   -0.09321   -0.31152
 33 O     0.02803    0.01632   -0.04627
 34 O    -0.02803    0.01632   -0.04627
 35 O     0.00000   -0.27507    0.31600
 36 O    -0.00000    0.03914    0.09160
 37 Mn    0.00000   -0.09193   -0.02803
 38 Mn    0.00000    0.00059    0.05874
 39 O    -0.03791   -0.00709    0.01114
 40 O     0.03791   -0.00709    0.01114
 41 O     0.00000   -0.12708   -0.54013
 42 O    -0.00000    0.03676   -0.06208
 43 Mn    0.00000   -0.02540    0.11626
 44 Mn    0.00000   -0.01808    1.30986
 45 O     1.41313   -0.02807   -2.19429
 46 O    -1.41313   -0.02807   -2.19429
 47 O    -0.00000    0.08747   -0.05152
 48 O    -0.00000    0.01070    1.67424
 49 Mn   -0.00000    0.00417   -2.40264
 50 Mn   -0.00000    0.00113    2.73666
 51 O    -0.92010    0.00223   -1.01737
 52 O     0.92010    0.00223   -1.01737
 53 O    -0.00000    0.00698    0.46315
 54 O     0.00000   -0.01255   -0.63374
 55 Mn    0.00000   -0.15364    0.23810
 56 Mn   -0.00000    0.04474   -0.07608
 57 O    -0.02241    0.03527    0.04071
 58 O     0.02241    0.03527    0.04071
 59 O    -0.00000    0.07757    0.34816
 60 O     0.00000   -0.04656   -0.04096
 61 Mn   -0.00000    0.05003    0.00892
 62 Mn    0.00000   -0.00988    0.01859
 63 O     0.00122   -0.00338    0.00788
 64 O    -0.00122   -0.00338    0.00788
 65 O     0.00000   -0.00238   -0.01184
 66 O    -0.00000    0.01459   -0.05034
 67 Mn    0.00000   -0.04156    0.11569
 68 Mn    0.00000   -0.06167    0.12840
 69 O     0.05417    0.11851   -0.13268
 70 O    -0.05417    0.11851   -0.13268
 71 O     0.00000   -0.01722   -0.16469
 72 N    -0.00000   12.43811    1.59855
 73 N     0.00000  -12.62000    1.70673

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O    Mn              
         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    2.126519   22.737764    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.528639   22.753909    ( 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  00:05:40  -4.00   +inf  -560.163991    3      1      
iter:   2  00:08:13  -2.81  -2.79  -565.678380    4      1      
iter:   3  00:10:55  -2.92  -1.85  -560.914109    3      1      
iter:   4  00:13:18  -3.23  -2.28  -560.130329    3      1      
iter:   5  00:15:47  -3.81  -2.97  -560.099676    3      1      
iter:   6  00:18:19  -4.37  -3.41  -560.096193    2      1      
iter:   7  00:20:47  -4.68  -3.89  -560.095431    2      1      
iter:   8  00:23:19  -4.95  -4.03  -560.096454    2      1      
iter:   9  00:25:47  -5.11  -3.63  -560.096070    2      1      
iter:  10  00:28:18  -5.35  -3.91  -560.094918    2      1      
iter:  11  00:30:47  -5.48  -3.92  -560.094886    2      1      
iter:  12  00:33:18  -5.83  -4.03  -560.095093    2      1      
iter:  13  00:35:47  -6.03  -4.26  -560.095041    2      1      
iter:  14  00:38:13  -6.13  -4.47  -560.095080    2      1      
iter:  15  00:40:55  -6.43  -4.34  -560.095004    2      1      
iter:  16  00:43:17  -6.45  -4.21  -560.095670    2      1      
iter:  17  00:45:48  -6.65  -4.19  -560.095021    2      1      
iter:  18  00:48:17  -6.33  -4.40  -560.094950    2      1      
iter:  19  00:50:49  -6.58  -4.03  -560.095051    2      1      
iter:  20  00:53:17  -6.89  -4.28  -560.094947    2      1      
iter:  21  00:55:49  -6.60  -4.55  -560.095564    2      1      
iter:  22  00:58:17  -6.80  -3.93  -560.094841    2      1      
iter:  23  01:00:48  -7.36  -4.57  -560.094969    2      1      
iter:  24  01:03:16  -7.70  -4.88  -560.094922    2      1      

Converged after 24 iterations.

Dipole moment: (-45.176310, -26.830223, -0.186101) |e|*Ang

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

Kinetic:       +324.324598
Potential:     -449.322360
External:        +0.000000
XC:            -461.417006
Entropy (-ST):   -2.988018
Local:          +27.813856
--------------------------
Free energy:   -561.588931
Extrapolated:  -560.094922

Fermi level: -6.21845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.26726    0.13770
  0   328     -6.22052    0.11226
  0   329     -6.21029    0.10658
  0   330     -6.19846    0.10004

  1   327     -6.26552    0.27358
  1   328     -6.25314    0.26039
  1   329     -6.25277    0.25998
  1   330     -6.23474    0.24028



Forces in eV/Ang:
  0 O    -0.00000    0.00593    1.73749
  1 Mn    0.00000   -0.04340   -2.47404
  2 Mn    0.00000   -0.00026    2.76748
  3 O    -0.91943   -0.00190   -1.01651
  4 O     0.91943   -0.00190   -1.01651
  5 O     0.00000   -0.00497    0.34897
  6 O     0.00000   -0.03345   -0.70292
  7 Mn   -0.00000    0.16490    0.25114
  8 Mn   -0.00000    0.01067   -0.63134
  9 O     0.02931   -0.05203   -0.02006
 10 O    -0.02931   -0.05203   -0.02006
 11 O    -0.00000    0.18445    0.33046
 12 O    -0.00000    0.02619   -0.11169
 13 Mn   -0.00000    0.04978    0.14002
 14 Mn   -0.00000    0.02540    0.06005
 15 O    -0.02013    0.00182   -0.00398
 16 O     0.02013    0.00182   -0.00398
 17 O    -0.00000    0.24731   -0.58937
 18 O     0.00000   -0.04034   -0.05733
 19 Mn   -0.00000    0.06359    0.12904
 20 Mn    0.00000   -0.16059    1.34774
 21 O     0.00167    0.03157   -0.00085
 22 O    -0.00167    0.03157   -0.00085
 23 O     0.00000   -0.01214   -0.12148
 24 O     0.00000   -0.01312    1.69526
 25 Mn   -0.00000    0.03202   -2.50923
 26 Mn    0.00000   -0.00089    2.76162
 27 O    -0.92405   -0.00046   -1.01677
 28 O     0.92405   -0.00046   -1.01677
 29 O    -0.00000    0.01119    0.40796
 30 O    -0.00000    0.04745   -0.69233
 31 Mn    0.00000   -0.01112    0.29994
 32 Mn    0.00000   -0.09334   -0.31077
 33 O     0.02836    0.01622   -0.04570
 34 O    -0.02836    0.01622   -0.04570
 35 O     0.00000   -0.27491    0.31753
 36 O    -0.00000    0.03896    0.09287
 37 Mn    0.00000   -0.09141   -0.02798
 38 Mn    0.00000    0.00026    0.06079
 39 O    -0.03776   -0.00700    0.01134
 40 O     0.03776   -0.00700    0.01134
 41 O     0.00000   -0.12542   -0.53847
 42 O    -0.00000    0.03684   -0.06175
 43 Mn    0.00000   -0.02521    0.11739
 44 Mn    0.00000   -0.02095    1.30303
 45 O     1.39686   -0.02678   -2.17307
 46 O    -1.39686   -0.02678   -2.17307
 47 O    -0.00000    0.08779   -0.05250
 48 O    -0.00000    0.01064    1.67652
 49 Mn   -0.00000    0.00437   -2.40071
 50 Mn   -0.00000    0.00114    2.73996
 51 O    -0.91893    0.00224   -1.01461
 52 O     0.91893    0.00224   -1.01461
 53 O    -0.00000    0.00695    0.46283
 54 O     0.00000   -0.01252   -0.63371
 55 Mn    0.00000   -0.15351    0.23843
 56 Mn   -0.00000    0.04496   -0.07549
 57 O    -0.02206    0.03534    0.04131
 58 O     0.02206    0.03534    0.04131
 59 O    -0.00000    0.07761    0.34953
 60 O     0.00000   -0.04674   -0.03956
 61 Mn   -0.00000    0.04940    0.00688
 62 Mn    0.00000   -0.00838    0.01898
 63 O     0.00101   -0.00287    0.00821
 64 O    -0.00101   -0.00287    0.00821
 65 O     0.00000   -0.00219   -0.01307
 66 O    -0.00000    0.01454   -0.05062
 67 Mn    0.00000   -0.04206    0.11739
 68 Mn    0.00000   -0.06097    0.12416
 69 O     0.05508    0.11596   -0.13274
 70 O    -0.05508    0.11596   -0.13274
 71 O     0.00000   -0.01749   -0.16636
 72 N    -0.00000   12.46586    1.64732
 73 N     0.00000  -12.63363    1.62621

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O    Mn              
         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    2.128684   22.734501    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.529493   22.752452    ( 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  02:57:32  -3.93   +inf  -560.470677    3      1      
iter:   2  02:59:58  -1.87  -2.37  -608.462898    3      1      
iter:   3  03:02:22  -2.33  -1.41  -561.797748    3      1      
iter:   4  03:04:47  -2.69  -2.09  -560.231636    3      1      
iter:   5  03:07:11  -3.11  -2.66  -560.142879    3      1      
iter:   6  03:09:36  -3.46  -2.96  -560.108237    3      1      
iter:   7  03:12:02  -3.86  -3.52  -560.106045    2      1      
iter:   8  03:14:28  -4.14  -3.55  -560.107756    2      1      
iter:   9  03:16:54  -4.08  -3.49  -560.127882    3      1      
iter:  10  03:19:31  -4.54  -3.02  -560.105172    3      1      
iter:  11  03:21:50  -4.83  -3.81  -560.104551    3      1      
iter:  12  03:24:14  -5.11  -3.49  -560.104572    3      1      
iter:  13  03:26:39  -5.33  -3.74  -560.104112    2      1      
iter:  14  03:29:07  -5.53  -4.19  -560.103693    2      1      
iter:  15  03:31:35  -5.80  -4.18  -560.103819    2      1      
iter:  16  03:33:58  -5.87  -4.02  -560.103982    2      1      
iter:  17  03:36:23  -5.96  -4.12  -560.104797    2      1      
iter:  18  03:38:47  -6.11  -3.94  -560.103873    2      1      
iter:  19  03:41:10  -6.49  -4.18  -560.103604    2      1      
iter:  20  03:43:34  -6.65  -4.33  -560.103831    2      1      
iter:  21  03:46:00  -6.84  -4.38  -560.103804    2      1      
iter:  22  03:48:25  -7.16  -4.41  -560.103680    2      1      
iter:  23  03:51:02  -7.07  -4.46  -560.103537    2      1      
iter:  24  03:53:30  -7.06  -4.37  -560.103806    2      1      
iter:  25  03:55:50  -6.82  -4.33  -560.104150    2      1      
iter:  26  03:58:17  -6.98  -4.18  -560.103609    2      1      
iter:  27  04:00:44  -7.27  -4.44  -560.103606    2      1      
iter:  28  04:03:09  -7.60  -4.37  -560.103668    2      1      

Converged after 28 iterations.

Dipole moment: (-45.176492, -26.830728, -0.184779) |e|*Ang

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

Kinetic:       +324.697197
Potential:     -449.636024
External:        +0.000000
XC:            -461.476974
Entropy (-ST):   -2.987519
Local:          +27.805892
--------------------------
Free energy:   -561.597428
Extrapolated:  -560.103668

Fermi level: -6.21725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.26592    0.13763
  0   328     -6.21952    0.11237
  0   329     -6.20907    0.10657
  0   330     -6.19773    0.10030

  1   327     -6.26489    0.27417
  1   328     -6.25177    0.26020
  1   329     -6.25157    0.25998
  1   330     -6.23338    0.24011



Forces in eV/Ang:
  0 O    -0.00000    0.00636    1.73781
  1 Mn    0.00000   -0.04308   -2.47537
  2 Mn    0.00000   -0.00009    2.76584
  3 O    -0.91851   -0.00170   -1.01594
  4 O     0.91851   -0.00170   -1.01594
  5 O     0.00000   -0.00483    0.34849
  6 O     0.00000   -0.03318   -0.70495
  7 Mn   -0.00000    0.16472    0.25035
  8 Mn   -0.00000    0.01064   -0.63135
  9 O     0.02852   -0.05231   -0.02090
 10 O    -0.02852   -0.05231   -0.02090
 11 O    -0.00000    0.18439    0.32915
 12 O    -0.00000    0.02554   -0.11315
 13 Mn   -0.00000    0.04971    0.13932
 14 Mn   -0.00000    0.02413    0.05838
 15 O    -0.02024    0.00169   -0.00603
 16 O     0.02024    0.00169   -0.00603
 17 O    -0.00000    0.24708   -0.59489
 18 O     0.00000   -0.03930   -0.05698
 19 Mn   -0.00000    0.06163    0.12220
 20 Mn    0.00000   -0.16429    1.34789
 21 O     0.00082    0.02902   -0.00312
 22 O    -0.00082    0.02902   -0.00312
 23 O     0.00000   -0.01182   -0.11771
 24 O     0.00000   -0.01371    1.69582
 25 Mn   -0.00000    0.03198   -2.51123
 26 Mn    0.00000   -0.00106    2.75993
 27 O    -0.92311   -0.00047   -1.01621
 28 O     0.92311   -0.00047   -1.01621
 29 O    -0.00000    0.01114    0.40773
 30 O    -0.00000    0.04721   -0.69431
 31 Mn    0.00000   -0.01087    0.29930
 32 Mn    0.00000   -0.09289   -0.31091
 33 O     0.02751    0.01643   -0.04665
 34 O    -0.02751    0.01643   -0.04665
 35 O     0.00000   -0.27470    0.31624
 36 O    -0.00000    0.03983    0.09144
 37 Mn    0.00000   -0.09128   -0.02823
 38 Mn    0.00000    0.00110    0.05912
 39 O    -0.03907   -0.00705    0.01006
 40 O     0.03907   -0.00705    0.01006
 41 O     0.00000   -0.12558   -0.54497
 42 O    -0.00000    0.03556   -0.06123
 43 Mn    0.00000   -0.02496    0.10954
 44 Mn    0.00000   -0.01492    1.30169
 45 O     1.41479   -0.02698   -2.20415
 46 O    -1.41479   -0.02698   -2.20415
 47 O    -0.00000    0.08664   -0.04776
 48 O    -0.00000    0.01081    1.67728
 49 Mn   -0.00000    0.00409   -2.40176
 50 Mn   -0.00000    0.00114    2.73818
 51 O    -0.91802    0.00204   -1.01403
 52 O     0.91802    0.00204   -1.01403
 53 O    -0.00000    0.00685    0.46266
 54 O     0.00000   -0.01257   -0.63546
 55 Mn    0.00000   -0.15360    0.23775
 56 Mn   -0.00000    0.04449   -0.07563
 57 O    -0.02290    0.03538    0.04058
 58 O     0.02290    0.03538    0.04058
 59 O    -0.00000    0.07744    0.34843
 60 O     0.00000   -0.04705   -0.04084
 61 Mn   -0.00000    0.04889    0.00594
 62 Mn    0.00000   -0.00777    0.01817
 63 O     0.00139   -0.00275    0.00608
 64 O    -0.00139   -0.00275    0.00608
 65 O     0.00000   -0.00180   -0.01578
 66 O    -0.00000    0.01488   -0.05111
 67 Mn    0.00000   -0.04053    0.11014
 68 Mn    0.00000   -0.06193    0.12298
 69 O     0.05495    0.11820   -0.13584
 70 O    -0.05495    0.11820   -0.13584
 71 O     0.00000   -0.01700   -0.16782
 72 N    -0.00000   12.51269    1.63541
 73 N     0.00000  -12.68093    1.60284

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O    Mn              
         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    2.131846   22.721138    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.526223   22.737750    ( 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  05:41:37  -3.19   +inf  -560.714310    4      1      
iter:   2  05:44:05  -1.52  -2.30  -626.990565    3      1      
iter:   3  05:46:34  -2.13  -1.38  -562.024156    3      1      
iter:   4  05:48:59  -2.60  -2.09  -560.448560    3      1      
iter:   5  05:51:25  -2.87  -2.43  -560.275281    3      1      
iter:   6  05:54:01  -3.18  -2.58  -560.181700    3      1      
iter:   7  05:56:22  -3.69  -2.85  -560.153858    3      1      
iter:   8  05:58:49  -3.84  -3.21  -560.150490    3      1      
iter:   9  06:01:15  -3.97  -3.16  -560.185111    3      1      
iter:  10  06:03:44  -4.02  -2.90  -560.150396    3      1      
iter:  11  06:06:14  -4.52  -3.12  -560.153287    2      1      
iter:  12  06:08:43  -4.50  -3.13  -560.167931    3      1      
iter:  13  06:11:10  -4.72  -2.94  -560.138980    3      1      
iter:  14  06:13:37  -5.10  -3.69  -560.140837    2      1      
iter:  15  06:16:04  -5.17  -3.60  -560.141381    2      1      
iter:  16  06:18:30  -5.48  -3.50  -560.140743    2      1      
iter:  17  06:20:54  -5.03  -3.52  -560.145219    3      1      
iter:  18  06:23:15  -4.92  -3.17  -560.144955    3      1      
iter:  19  06:25:50  -5.18  -3.26  -560.141737    3      1      
iter:  20  06:28:21  -5.76  -3.41  -560.140555    2      1      
iter:  21  06:30:51  -6.13  -3.47  -560.140341    2      1      
iter:  22  06:33:16  -6.42  -3.52  -560.140391    2      1      
iter:  23  06:35:40  -5.58  -3.49  -560.137914    2      1      
iter:  24  06:38:07  -5.17  -3.51  -560.141022    3      1      
iter:  25  06:40:32  -5.18  -3.45  -560.137999    3      1      
iter:  26  06:42:57  -5.54  -3.78  -560.139843    2      1      
iter:  27  06:45:19  -5.78  -3.59  -560.139539    2      1      
iter:  28  06:47:42  -6.10  -3.55  -560.137675    2      1      
iter:  29  06:50:09  -6.04  -3.95  -560.138574    2      1      
iter:  30  06:52:33  -5.58  -3.61  -560.139481    3      1      
iter:  31  06:54:58  -5.77  -3.63  -560.138543    2      1      
iter:  32  06:57:31  -6.08  -3.67  -560.137086    2      1      
iter:  33  06:59:59  -6.40  -3.86  -560.137617    2      1      
iter:  34  07:02:19  -6.37  -3.86  -560.138257    2      1      
iter:  35  07:04:42  -5.51  -3.69  -560.139837    3      1      
iter:  36  07:07:03  -5.59  -3.54  -560.137835    2      1      
iter:  37  07:09:27  -5.91  -3.83  -560.136944    2      1      
iter:  38  07:11:49  -6.26  -3.98  -560.138160    2      1      
iter:  39  07:14:14  -6.76  -3.70  -560.137491    2      1      
iter:  40  07:16:36  -7.28  -3.87  -560.137390    2      1      
iter:  41  07:18:58  -6.17  -3.93  -560.136792    2      1      
iter:  42  07:21:23  -6.02  -3.79  -560.137892    2      1      
iter:  43  07:23:45  -5.98  -3.79  -560.138356    2      1      
iter:  44  07:26:10  -5.95  -3.83  -560.136768    2      1      
iter:  45  07:28:34  -6.31  -4.05  -560.137543    2      1      
iter:  46  07:30:57  -6.94  -3.84  -560.137247    2      1      
iter:  47  07:33:34  -6.50  -4.06  -560.137285    2      1      
iter:  48  07:35:57  -6.36  -3.95  -560.136671    2      1      
iter:  49  07:38:19  -6.42  -3.91  -560.137525    2      1      
iter:  50  07:40:45  -6.65  -4.01  -560.137144    2      1      
iter:  51  07:43:08  -6.04  -4.05  -560.137798    2      1      
iter:  52  07:45:29  -6.04  -3.70  -560.137576    2      1      
iter:  53  07:47:49  -6.71  -3.85  -560.137215    2      1      
iter:  54  07:50:09  -6.15  -3.99  -560.136905    2      1      
iter:  55  07:52:28  -6.31  -3.75  -560.137366    2      1      
iter:  56  07:54:47  -6.59  -4.03  -560.137171    2      1      
iter:  57  07:57:07  -6.16  -4.06  -560.136976    2      1      
iter:  58  07:59:26  -6.21  -4.00  -560.136662    2      1      
iter:  59  08:01:45  -6.41  -4.10  -560.137195    2      1      
iter:  60  08:04:06  -6.40  -4.25  -560.136805    2      1      
iter:  61  08:06:16  -6.75  -3.92  -560.137210    2      1      
iter:  62  08:08:37  -7.51  -4.01  -560.136945    2      1      

Converged after 62 iterations.

Dipole moment: (-45.176400, -26.831179, -0.180335) |e|*Ang

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

Kinetic:       +325.263824
Potential:     -450.038901
External:        +0.000000
XC:            -461.667854
Entropy (-ST):   -2.986852
Local:          +27.799412
--------------------------
Free energy:   -561.630371
Extrapolated:  -560.136945

Fermi level: -6.21360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.26151    0.13723
  0   328     -6.21636    0.11264
  0   329     -6.20567    0.10671
  0   330     -6.19494    0.10077

  1   327     -6.26241    0.27540
  1   328     -6.24870    0.26083
  1   329     -6.24737    0.25939
  1   330     -6.22965    0.24001



Forces in eV/Ang:
  0 O    -0.00000    0.00624    1.73558
  1 Mn    0.00000   -0.04296   -2.47911
  2 Mn    0.00000   -0.00009    2.76792
  3 O    -0.91906   -0.00177   -1.01666
  4 O     0.91906   -0.00177   -1.01666
  5 O     0.00000   -0.00502    0.34855
  6 O     0.00000   -0.03313   -0.70302
  7 Mn   -0.00000    0.16516    0.25140
  8 Mn   -0.00000    0.01025   -0.63297
  9 O     0.02954   -0.05216   -0.02042
 10 O    -0.02954   -0.05216   -0.02042
 11 O    -0.00000    0.18451    0.32923
 12 O    -0.00000    0.02505   -0.11550
 13 Mn   -0.00000    0.05286    0.14207
 14 Mn   -0.00000    0.02707    0.05778
 15 O    -0.02082    0.00298   -0.00589
 16 O     0.02082    0.00298   -0.00589
 17 O    -0.00000    0.25231   -0.60801
 18 O     0.00000   -0.04161   -0.05608
 19 Mn   -0.00000    0.05862    0.11297
 20 Mn    0.00000   -0.17877    1.35283
 21 O     0.00340    0.02774   -0.00964
 22 O    -0.00340    0.02774   -0.00964
 23 O     0.00000   -0.01225   -0.11956
 24 O     0.00000   -0.01360    1.69323
 25 Mn   -0.00000    0.03210   -2.51496
 26 Mn    0.00000   -0.00109    2.76202
 27 O    -0.92368   -0.00048   -1.01697
 28 O     0.92368   -0.00048   -1.01697
 29 O    -0.00000    0.01126    0.40772
 30 O    -0.00000    0.04711   -0.69242
 31 Mn    0.00000   -0.01120    0.30052
 32 Mn    0.00000   -0.09316   -0.31263
 33 O     0.02867    0.01618   -0.04611
 34 O    -0.02867    0.01618   -0.04611
 35 O     0.00000   -0.27505    0.31622
 36 O    -0.00000    0.03914    0.09130
 37 Mn    0.00000   -0.09394   -0.02648
 38 Mn    0.00000   -0.00013    0.05805
 39 O    -0.03924   -0.00719    0.00979
 40 O     0.03924   -0.00719    0.00979
 41 O     0.00000   -0.13086   -0.55677
 42 O    -0.00000    0.03771   -0.06010
 43 Mn    0.00000   -0.02455    0.09848
 44 Mn    0.00000   -0.00592    1.30868
 45 O     1.48057   -0.02493   -2.29166
 46 O    -1.48057   -0.02493   -2.29166
 47 O    -0.00000    0.08769   -0.05109
 48 O    -0.00000    0.01079    1.67461
 49 Mn   -0.00000    0.00380   -2.40557
 50 Mn   -0.00000    0.00117    2.74031
 51 O    -0.91858    0.00212   -1.01476
 52 O     0.91858    0.00212   -1.01476
 53 O    -0.00000    0.00701    0.46255
 54 O     0.00000   -0.01249   -0.63354
 55 Mn    0.00000   -0.15367    0.23866
 56 Mn   -0.00000    0.04514   -0.07756
 57 O    -0.02179    0.03548    0.04099
 58 O     0.02179    0.03548    0.04099
 59 O    -0.00000    0.07766    0.34861
 60 O     0.00000   -0.04617   -0.03959
 61 Mn   -0.00000    0.04873    0.01025
 62 Mn    0.00000   -0.00995    0.01670
 63 O     0.00050   -0.00356    0.00619
 64 O    -0.00050   -0.00356    0.00619
 65 O     0.00000   -0.00224   -0.01621
 66 O    -0.00000    0.01510   -0.05029
 67 Mn    0.00000   -0.03845    0.09942
 68 Mn    0.00000   -0.06297    0.12713
 69 O     0.05791    0.12051   -0.14237
 70 O    -0.05791    0.12051   -0.14237
 71 O     0.00000   -0.01661   -0.16910
 72 N    -0.00000   12.44643    1.79261
 73 N     0.00000  -12.61188    1.60163

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O    Mn              
         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    2.132691   22.713703    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.523558   22.726896    ( 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  08:14:17  -2.86   +inf  -566.269448    3      1      
iter:   2  08:16:43  +0.10  -1.79  -1014.818665    35     1      
iter:   3  08:19:08  -1.18  -0.94  -699.938113    36     1      
iter:   4  08:21:32  -1.63  -1.17  -612.271684    4      1      
iter:   5  08:23:55  -1.45  -1.43  -570.468699    3      1      
iter:   6  08:26:19  -1.52  -1.74  -561.993407    3      1      
iter:   7  08:28:44  -1.37  -2.08  -581.207500    36     1      
iter:   8  08:31:08  -1.93  -1.58  -560.997772    3      1      
iter:   9  08:33:34  -1.99  -2.23  -562.130483    3      1      
iter:  10  08:36:00  -2.45  -2.03  -560.887881    4      1      
iter:  11  08:38:24  -2.74  -2.24  -560.648384    3      1      
iter:  12  08:40:59  -2.66  -2.38  -561.268588    3      1      
iter:  13  08:43:21  -2.96  -2.16  -560.265497    3      1      
iter:  14  08:45:44  -3.58  -2.65  -560.198908    3      1      
iter:  15  08:48:09  -3.37  -2.90  -560.282214    3      1      
iter:  16  08:50:34  -3.80  -2.61  -560.172371    3      1      
iter:  17  08:52:56  -4.10  -3.17  -560.165155    3      1      
iter:  18  08:55:20  -4.35  -3.23  -560.158769    2      1      
iter:  19  08:57:44  -4.40  -3.37  -560.160862    3      1      
iter:  20  09:00:06  -4.70  -3.21  -560.155339    2      1      
iter:  21  09:02:31  -4.87  -3.51  -560.160530    3      1      
iter:  22  09:04:58  -4.80  -3.26  -560.153565    3      1      
iter:  23  09:07:24  -4.98  -3.42  -560.162725    2      1      
iter:  24  09:09:46  -5.46  -3.17  -560.154544    2      1      
iter:  25  09:12:17  -5.28  -3.52  -560.158841    2      1      
iter:  26  09:14:49  -5.69  -3.31  -560.157707    2      1      
iter:  27  09:17:08  -5.71  -3.31  -560.155984    2      1      
iter:  28  09:19:34  -5.81  -3.37  -560.156631    3      1      
iter:  29  09:21:56  -4.51  -3.35  -560.197374    2      1      
iter:  30  09:24:15  -4.65  -2.82  -560.154727    2      1      
iter:  31  09:26:38  -5.09  -3.48  -560.154475    2      1      
iter:  32  09:28:58  -5.39  -3.41  -560.152894    2      1      
iter:  33  09:31:19  -5.68  -3.55  -560.153533    3      1      
iter:  34  09:33:37  -5.71  -3.52  -560.155540    2      1      
iter:  35  09:35:56  -4.64  -3.38  -560.186360    2      1      
iter:  36  09:38:17  -4.70  -2.87  -560.154114    2      1      
iter:  37  09:40:39  -5.39  -3.44  -560.153022    2      1      
iter:  38  09:43:10  -5.69  -3.59  -560.153393    2      1      
iter:  39  09:45:34  -5.87  -3.48  -560.153411    2      1      
iter:  40  09:47:52  -5.48  -3.43  -560.152217    3      1      
iter:  41  09:50:10  -5.06  -3.59  -560.152561    2      1      
iter:  42  09:52:28  -4.96  -3.38  -560.152025    3      1      
iter:  43  09:54:48  -5.38  -3.36  -560.152236    3      1      
iter:  44  09:57:06  -5.86  -3.60  -560.151455    2      1      
iter:  45  09:59:28  -6.47  -3.57  -560.150353    2      1      
iter:  46  10:01:49  -6.46  -3.82  -560.150750    2      1      
iter:  47  10:04:09  -6.23  -3.65  -560.149840    2      1      
iter:  48  10:06:26  -5.97  -3.82  -560.150651    2      1      
iter:  49  10:08:46  -5.43  -3.65  -560.148691    3      1      
iter:  50  10:11:06  -5.54  -3.58  -560.149054    2      1      
iter:  51  10:13:29  -6.03  -3.77  -560.149363    2      1      
iter:  52  10:15:47  -6.48  -3.82  -560.149136    2      1      
iter:  53  10:18:04  -6.56  -4.06  -560.148914    2      1      
iter:  54  10:20:25  -6.94  -4.10  -560.149011    2      1      
iter:  55  10:22:44  -6.91  -4.05  -560.148694    2      1      
iter:  56  10:25:01  -6.43  -4.14  -560.149174    2      1      
iter:  57  10:27:15  -5.72  -4.06  -560.151995    2      1      
iter:  58  10:29:34  -5.78  -3.33  -560.149067    2      1      
iter:  59  10:31:50  -6.41  -4.02  -560.149156    2      1      
iter:  60  10:34:06  -6.70  -4.04  -560.148801    2      1      
iter:  61  10:36:23  -6.83  -4.16  -560.148976    2      1      
iter:  62  10:38:43  -7.07  -4.14  -560.148618    2      1      
iter:  63  10:41:13  -7.21  -4.33  -560.148621    2      1      
iter:  64  10:43:37  -7.47  -5.07  -560.148568    2      1      

Converged after 64 iterations.

Dipole moment: (-45.176211, -26.831276, -0.180156) |e|*Ang

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

Kinetic:       +325.499923
Potential:     -450.195853
External:        +0.000000
XC:            -461.774294
Entropy (-ST):   -2.986905
Local:          +27.815109
--------------------------
Free energy:   -561.642020
Extrapolated:  -560.148568

Fermi level: -6.21251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.26109    0.13758
  0   328     -6.21472    0.11234
  0   329     -6.20441    0.10661
  0   330     -6.19291    0.10026

  1   327     -6.26064    0.27469
  1   328     -6.24714    0.26032
  1   329     -6.24696    0.26013
  1   330     -6.22890    0.24039



Forces in eV/Ang:
  0 O    -0.00000    0.00482    1.73763
  1 Mn    0.00000   -0.04435   -2.47593
  2 Mn    0.00000   -0.00103    2.76835
  3 O    -0.91917   -0.00279   -1.01638
  4 O     0.91917   -0.00279   -1.01638
  5 O     0.00000   -0.00556    0.34885
  6 O     0.00000   -0.03342   -0.70322
  7 Mn   -0.00000    0.16506    0.25097
  8 Mn   -0.00000    0.01084   -0.63135
  9 O     0.02925   -0.05199   -0.02007
 10 O    -0.02925   -0.05199   -0.02007
 11 O    -0.00000    0.18445    0.33018
 12 O    -0.00000    0.02594   -0.11542
 13 Mn   -0.00000    0.05785    0.14389
 14 Mn   -0.00000    0.02679    0.06049
 15 O    -0.02049    0.00130   -0.00531
 16 O     0.02049    0.00130   -0.00531
 17 O    -0.00000    0.25120   -0.61402
 18 O     0.00000   -0.04293   -0.06081
 19 Mn   -0.00000    0.05977    0.12135
 20 Mn    0.00000   -0.18682    1.36163
 21 O     0.00377    0.02640   -0.00639
 22 O    -0.00377    0.02640   -0.00639
 23 O     0.00000   -0.01170   -0.11865
 24 O     0.00000   -0.01208    1.69505
 25 Mn   -0.00000    0.03220   -2.50926
 26 Mn   -0.00000    0.00011    2.76252
 27 O    -0.92389   -0.00028   -1.01666
 28 O     0.92389   -0.00028   -1.01666
 29 O    -0.00000    0.01173    0.40819
 30 O    -0.00000    0.04749   -0.69275
 31 Mn    0.00000   -0.01097    0.30008
 32 Mn    0.00000   -0.09371   -0.31133
 33 O     0.02837    0.01626   -0.04549
 34 O    -0.02837    0.01626   -0.04549
 35 O     0.00000   -0.27481    0.31709
 36 O    -0.00000    0.03963    0.09313
 37 Mn    0.00000   -0.09518   -0.02406
 38 Mn    0.00000   -0.00097    0.06131
 39 O    -0.03926   -0.00698    0.00995
 40 O     0.03926   -0.00698    0.00995
 41 O     0.00000   -0.12786   -0.55847
 42 O    -0.00000    0.03916   -0.06516
 43 Mn    0.00000   -0.02440    0.10471
 44 Mn    0.00000   -0.00149    1.31751
 45 O     1.51334   -0.02585   -2.30638
 46 O    -1.51334   -0.02585   -2.30638
 47 O    -0.00000    0.08763   -0.04981
 48 O    -0.00000    0.01076    1.67625
 49 Mn   -0.00000    0.00501   -2.40234
 50 Mn   -0.00000    0.00091    2.74110
 51 O    -0.91877    0.00294   -1.01450
 52 O     0.91877    0.00294   -1.01450
 53 O    -0.00000    0.00714    0.46276
 54 O     0.00000   -0.01256   -0.63474
 55 Mn    0.00000   -0.15378    0.23834
 56 Mn   -0.00000    0.04497   -0.07625
 57 O    -0.02207    0.03519    0.04129
 58 O     0.02207    0.03519    0.04129
 59 O    -0.00000    0.07744    0.34970
 60 O     0.00000   -0.04744   -0.03792
 61 Mn   -0.00000    0.04639    0.00897
 62 Mn    0.00000   -0.00847    0.01892
 63 O     0.00097   -0.00259    0.00695
 64 O    -0.00097   -0.00259    0.00695
 65 O     0.00000   -0.00306   -0.01612
 66 O    -0.00000    0.01464   -0.05403
 67 Mn    0.00000   -0.03908    0.10813
 68 Mn    0.00000   -0.06137    0.12389
 69 O     0.05886    0.12309   -0.13954
 70 O    -0.05886    0.12309   -0.13954
 71 O     0.00000   -0.01694   -0.16257
 72 N    -0.00000   12.34717    1.81570
 73 N     0.00000  -12.47431    1.76162

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
            O                    
                 N               
          OMn  ON  MnO           
        O   O    Mn              
         Mn   O    O             
          O Mn  Mn               
       Mn   O O   On   O         
          Mn    O  O             
            O    Mn  O           
        MnO      O Mn            
          OMn  Mn  O O           
        O   O    Mn              
         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    2.133758   22.696314    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.517248   22.705282    ( 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  11:29:50  -2.97   +inf  -560.919718    4      1      
iter:   2  11:32:09  -1.40  -2.25  -643.653015    3      1      
iter:   3  11:34:31  -2.08  -1.32  -564.804859    3      1      
iter:   4  11:37:05  -2.39  -1.90  -560.426069    3      1      
iter:   5  11:39:21  -2.65  -2.57  -560.304040    3      1      
iter:   6  11:41:42  -3.02  -2.63  -560.305298    3      1      
iter:   7  11:44:04  -3.48  -2.56  -560.208346    3      1      
iter:   8  11:46:22  -3.61  -2.97  -560.195632    3      1      
iter:   9  11:48:42  -3.82  -2.98  -560.196084    3      1      
iter:  10  11:51:02  -4.05  -3.04  -560.185293    3      1      
iter:  11  11:53:22  -4.17  -3.08  -560.202203    3      1      
iter:  12  11:55:41  -4.43  -2.94  -560.191166    3      1      
iter:  13  11:57:59  -4.63  -3.05  -560.172044    3      1      
iter:  14  12:00:20  -4.95  -3.44  -560.173991    3      1      
iter:  15  12:02:39  -5.01  -3.54  -560.174857    2      1      
iter:  16  12:04:59  -5.40  -3.39  -560.173846    2      1      
iter:  17  12:07:20  -4.86  -3.43  -560.183766    3      1      
iter:  18  12:09:57  -4.84  -3.07  -560.174344    3      1      
iter:  19  12:12:13  -5.37  -3.43  -560.176713    3      1      
iter:  20  12:14:35  -5.76  -3.32  -560.174509    2      1      
iter:  21  12:16:55  -5.81  -3.36  -560.173469    2      1      
iter:  22  12:19:16  -6.14  -3.49  -560.173552    2      1      
iter:  23  12:21:35  -5.41  -3.45  -560.171380    2      1      
iter:  24  12:23:56  -4.87  -3.61  -560.177165    3      1      
iter:  25  12:26:19  -4.76  -3.23  -560.176110    3      1      
iter:  26  12:28:41  -5.04  -3.18  -560.172246    3      1      
iter:  27  12:31:00  -5.41  -3.68  -560.174467    2      1      
iter:  28  12:33:21  -6.23  -3.34  -560.171225    2      1      
iter:  29  12:35:39  -6.47  -3.60  -560.171315    2      1      
iter:  30  12:37:58  -5.79  -3.59  -560.170721    2      1      
iter:  31  12:40:22  -5.80  -3.77  -560.171692    2      1      
iter:  32  12:42:55  -5.98  -3.56  -560.170610    2      1      
iter:  33  12:45:11  -4.85  -3.61  -560.196512    3      1      
iter:  34  12:47:34  -4.97  -2.92  -560.170248    2      1      
iter:  35  12:49:55  -5.44  -3.72  -560.170345    2      1      
iter:  36  12:52:16  -5.64  -3.69  -560.171122    2      1      
iter:  37  12:54:38  -6.08  -3.67  -560.169172    2      1      
iter:  38  12:57:03  -5.91  -3.88  -560.170038    2      1      
iter:  39  12:59:23  -5.50  -3.80  -560.170135    2      1      
iter:  40  13:01:45  -5.74  -3.65  -560.169005    2      1      
iter:  41  13:04:09  -6.13  -4.13  -560.168857    2      1      
iter:  42  13:06:30  -6.30  -4.10  -560.170530    2      1      
iter:  43  13:08:50  -6.91  -3.68  -560.169275    2      1      
iter:  44  13:11:09  -7.36  -4.10  -560.169267    2      1      
iter:  45  13:13:45  -6.97  -4.07  -560.169258    2      1      
iter:  46  13:16:02  -6.67  -4.06  -560.169039    2      1      
iter:  47  13:18:25  -6.32  -4.20  -560.169414    2      1      
iter:  48  13:20:46  -6.25  -4.09  -560.168559    2      1      
iter:  49  13:23:06  -6.43  -3.91  -560.169151    2      1      
iter:  50  13:25:27  -6.98  -4.10  -560.169054    2      1      
iter:  51  13:27:50  -7.56  -4.41  -560.168853    2      1      

Converged after 51 iterations.

Dipole moment: (-45.176328, -26.830804, -0.176998) |e|*Ang

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

Kinetic:       +326.483120
Potential:     -450.933083
External:        +0.000000
XC:            -462.037367
Entropy (-ST):   -2.986205
Local:          +27.811580
--------------------------
Free energy:   -561.661955
Extrapolated:  -560.168853

Fermi level: -6.20969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.25829    0.13759
  0   328     -6.21214    0.11247
  0   329     -6.20153    0.10658
  0   330     -6.19019    0.10031

  1   327     -6.25834    0.27524
  1   328     -6.24451    0.26052
  1   329     -6.24398    0.25995
  1   330     -6.22614    0.24046



Forces in eV/Ang:
  0 O    -0.00000    0.00488    1.73730
  1 Mn    0.00000   -0.04442   -2.47646
  2 Mn    0.00000   -0.00129    2.76763
  3 O    -0.91882   -0.00278   -1.01606
  4 O     0.91882   -0.00278   -1.01606
  5 O     0.00000   -0.00556    0.34933
  6 O     0.00000   -0.03338   -0.70251
  7 Mn   -0.00000    0.16437    0.25118
  8 Mn   -0.00000    0.01019   -0.63116
  9 O     0.02911   -0.05239   -0.01998
 10 O    -0.02911   -0.05239   -0.01998
 11 O    -0.00000    0.18445    0.33043
 12 O    -0.00000    0.02603   -0.11858
 13 Mn   -0.00000    0.06403    0.14710
 14 Mn   -0.00000    0.02656    0.06027
 15 O    -0.02135    0.00125   -0.00555
 16 O     0.02135    0.00125   -0.00555
 17 O    -0.00000    0.25487   -0.63351
 18 O     0.00000   -0.04441   -0.05975
 19 Mn   -0.00000    0.05717    0.11826
 20 Mn    0.00000   -0.21308    1.37405
 21 O     0.00406    0.02182   -0.01201
 22 O    -0.00406    0.02182   -0.01201
 23 O     0.00000   -0.01241   -0.11569
 24 O     0.00000   -0.01207    1.69457
 25 Mn   -0.00000    0.03247   -2.50989
 26 Mn   -0.00000    0.00043    2.76180
 27 O    -0.92352   -0.00026   -1.01630
 28 O     0.92352   -0.00026   -1.01630
 29 O    -0.00000    0.01192    0.40902
 30 O    -0.00000    0.04749   -0.69210
 31 Mn    0.00000   -0.01066    0.30011
 32 Mn    0.00000   -0.09266   -0.31158
 33 O     0.02818    0.01648   -0.04550
 34 O    -0.02818    0.01648   -0.04550
 35 O     0.00000   -0.27480    0.31735
 36 O    -0.00000    0.03983    0.09295
 37 Mn    0.00000   -0.09826   -0.02132
 38 Mn    0.00000   -0.00041    0.06126
 39 O    -0.04063   -0.00687    0.00991
 40 O     0.04063   -0.00687    0.00991
 41 O     0.00000   -0.13215   -0.57133
 42 O    -0.00000    0.04089   -0.06445
 43 Mn    0.00000   -0.02401    0.09528
 44 Mn   -0.00000    0.01348    1.32579
 45 O     1.60609   -0.02322   -2.41506
 46 O    -1.60609   -0.02322   -2.41506
 47 O    -0.00000    0.08885   -0.04696
 48 O    -0.00000    0.01068    1.67572
 49 Mn   -0.00000    0.00472   -2.40292
 50 Mn   -0.00000    0.00086    2.74043
 51 O    -0.91838    0.00290   -1.01415
 52 O     0.91838    0.00290   -1.01415
 53 O    -0.00000    0.00710    0.46339
 54 O     0.00000   -0.01261   -0.63441
 55 Mn    0.00000   -0.15332    0.23859
 56 Mn   -0.00000    0.04448   -0.07664
 57 O    -0.02218    0.03532    0.04142
 58 O     0.02218    0.03532    0.04142
 59 O    -0.00000    0.07742    0.34994
 60 O     0.00000   -0.04766   -0.03671
 61 Mn   -0.00000    0.04534    0.01147
 62 Mn    0.00000   -0.00891    0.01882
 63 O     0.00067   -0.00240    0.00675
 64 O    -0.00067   -0.00240    0.00675
 65 O     0.00000   -0.00323   -0.01678
 66 O    -0.00000    0.01414   -0.05323
 67 Mn    0.00000   -0.03679    0.10389
 68 Mn    0.00000   -0.06033    0.12415
 69 O     0.05931    0.12835   -0.14484
 70 O    -0.05931    0.12835   -0.14484
 71 O     0.00000   -0.01666   -0.16406
 72 N    -0.00000   12.21634    1.86919
 73 N     0.00000  -12.40105    1.94653

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    2.134709   22.671261    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.505140   22.682532    ( 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  14:56:34  -2.69   +inf  -562.544985    4      1      
iter:   2  14:58:54  -0.58  -2.00  -774.720173    4      1      
iter:   3  15:01:17  -1.85  -1.07  -610.206918    3      1      
iter:   4  15:03:40  -1.77  -1.43  -564.824189    3      1      
iter:   5  15:06:04  -2.13  -1.91  -561.188304    3      1      
iter:   6  15:08:24  -2.29  -2.20  -560.326905    3      1      
iter:   7  15:10:45  -2.64  -2.65  -560.465909    3      1      
iter:   8  15:13:15  -2.74  -2.53  -560.715609    3      1      
iter:   9  15:15:40  -3.11  -2.32  -560.392160    3      1      
iter:  10  15:18:00  -3.20  -2.57  -560.432966    3      1      
iter:  11  15:20:22  -2.98  -2.60  -561.987229    3      1      
iter:  12  15:22:46  -2.99  -2.03  -560.307411    4      1      
iter:  13  15:25:08  -3.78  -2.72  -560.247108    3      1      
iter:  14  15:27:28  -4.08  -3.27  -560.247825    3      1      
iter:  15  15:29:50  -4.17  -3.28  -560.257960    3      1      
iter:  16  15:32:12  -4.38  -3.20  -560.245067    2      1      
iter:  17  15:34:33  -4.49  -3.38  -560.247761    3      1      
iter:  18  15:36:53  -4.49  -3.13  -560.254016    3      1      
iter:  19  15:39:12  -4.59  -3.03  -560.271327    3      1      
iter:  20  15:41:37  -5.12  -2.93  -560.248196    2      1      
iter:  21  15:43:58  -5.16  -3.24  -560.252723    2      1      
iter:  22  15:46:32  -5.32  -3.11  -560.247849    2      1      
iter:  23  15:48:47  -5.20  -3.24  -560.252137    3      1      
iter:  24  15:51:08  -5.18  -3.17  -560.243426    3      1      
iter:  25  15:53:30  -4.10  -3.33  -560.354883    3      1      
iter:  26  15:55:54  -4.27  -2.60  -560.247036    3      1      
iter:  27  15:58:16  -4.94  -3.21  -560.242321    2      1      
iter:  28  16:00:38  -5.39  -3.51  -560.243748    2      1      
iter:  29  16:03:03  -5.82  -3.33  -560.242075    2      1      
iter:  30  16:05:25  -6.07  -3.37  -560.242120    2      1      
iter:  31  16:07:47  -5.64  -3.43  -560.238577    2      1      
iter:  32  16:10:09  -4.79  -3.66  -560.258430    3      1      
iter:  33  16:12:29  -4.91  -3.02  -560.239091    3      1      
iter:  34  16:14:51  -5.26  -3.57  -560.238262    2      1      
iter:  35  16:17:19  -5.66  -3.64  -560.237790    2      1      
iter:  36  16:19:49  -5.96  -3.90  -560.237000    2      1      
iter:  37  16:22:06  -6.45  -3.93  -560.237690    2      1      
iter:  38  16:24:25  -6.14  -3.83  -560.236833    2      1      
iter:  39  16:26:46  -6.16  -3.93  -560.236673    2      1      
iter:  40  16:29:09  -6.08  -4.14  -560.237338    2      1      
iter:  41  16:31:32  -6.42  -3.96  -560.237200    2      1      
iter:  42  16:33:50  -6.65  -4.06  -560.237341    2      1      
iter:  43  16:36:12  -6.82  -4.17  -560.236936    2      1      
iter:  44  16:38:35  -6.42  -4.24  -560.236707    2      1      
iter:  45  16:40:56  -6.54  -3.83  -560.236951    2      1      
iter:  46  16:43:15  -7.00  -4.29  -560.237150    2      1      
iter:  47  16:45:35  -6.97  -4.11  -560.236965    2      1      
iter:  48  16:48:04  -7.14  -4.23  -560.237015    2      1      
iter:  49  16:50:23  -6.41  -4.20  -560.237545    2      1      
iter:  50  16:52:39  -6.32  -4.01  -560.236927    2      1      
iter:  51  16:54:52  -6.63  -4.15  -560.237370    2      1      
iter:  52  16:57:09  -6.90  -4.10  -560.236896    2      1      
iter:  53  16:59:25  -7.45  -4.52  -560.237081    2      1      

Converged after 53 iterations.

Dipole moment: (-45.176232, -26.832400, -0.168546) |e|*Ang

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

Kinetic:       +327.971435
Potential:     -452.070906
External:        +0.000000
XC:            -462.452094
Entropy (-ST):   -2.984427
Local:          +27.806698
--------------------------
Free energy:   -561.729294
Extrapolated:  -560.237081

Fermi level: -6.20146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.25009    0.13761
  0   328     -6.20403    0.11254
  0   329     -6.19330    0.10658
  0   330     -6.18213    0.10040

  1   327     -6.25096    0.27613
  1   328     -6.23650    0.26076
  1   329     -6.23568    0.25988
  1   330     -6.21793    0.24048



Forces in eV/Ang:
  0 O    -0.00000    0.00488    1.73693
  1 Mn    0.00000   -0.04445   -2.47901
  2 Mn    0.00000   -0.00105    2.76759
  3 O    -0.91778   -0.00254   -1.01672
  4 O     0.91778   -0.00254   -1.01672
  5 O     0.00000   -0.00552    0.34757
  6 O     0.00000   -0.03347   -0.70346
  7 Mn   -0.00000    0.16434    0.25056
  8 Mn   -0.00000    0.00958   -0.63134
  9 O     0.02866   -0.05276   -0.02068
 10 O    -0.02866   -0.05276   -0.02068
 11 O    -0.00000    0.18406    0.33025
 12 O    -0.00000    0.02610   -0.12116
 13 Mn   -0.00000    0.07300    0.15132
 14 Mn   -0.00000    0.02709    0.06090
 15 O    -0.02200    0.00079   -0.00636
 16 O     0.02200    0.00079   -0.00636
 17 O    -0.00000    0.25754   -0.65579
 18 O     0.00000   -0.04587   -0.06039
 19 Mn   -0.00000    0.05336    0.11244
 20 Mn    0.00000   -0.25347    1.37894
 21 O     0.00656    0.01340   -0.01979
 22 O    -0.00656    0.01340   -0.01979
 23 O     0.00000   -0.01231   -0.11082
 24 O     0.00000   -0.01207    1.69406
 25 Mn   -0.00000    0.03263   -2.51268
 26 Mn   -0.00000    0.00010    2.76171
 27 O    -0.92245   -0.00032   -1.01712
 28 O     0.92245   -0.00032   -1.01712
 29 O    -0.00000    0.01190    0.40727
 30 O    -0.00000    0.04758   -0.69304
 31 Mn    0.00000   -0.01078    0.29941
 32 Mn    0.00000   -0.09236   -0.31207
 33 O     0.02781    0.01638   -0.04621
 34 O    -0.02781    0.01638   -0.04621
 35 O     0.00000   -0.27452    0.31711
 36 O    -0.00000    0.04021    0.09351
 37 Mn    0.00000   -0.10303   -0.01715
 38 Mn    0.00000   -0.00098    0.06196
 39 O    -0.04215   -0.00677    0.00932
 40 O     0.04215   -0.00677    0.00932
 41 O     0.00000   -0.13408   -0.57980
 42 O    -0.00000    0.04249   -0.06553
 43 Mn    0.00000   -0.02322    0.08074
 44 Mn   -0.00000    0.03344    1.31467
 45 O     1.72655   -0.00820   -2.55149
 46 O    -1.72655   -0.00820   -2.55149
 47 O    -0.00000    0.08891   -0.04243
 48 O    -0.00000    0.01069    1.67548
 49 Mn   -0.00000    0.00449   -2.40530
 50 Mn   -0.00000    0.00093    2.74024
 51 O    -0.91735    0.00274   -1.01477
 52 O     0.91735    0.00274   -1.01477
 53 O    -0.00000    0.00723    0.46181
 54 O     0.00000   -0.01258   -0.63510
 55 Mn    0.00000   -0.15308    0.23795
 56 Mn   -0.00000    0.04467   -0.07759
 57 O    -0.02260    0.03572    0.04073
 58 O     0.02260    0.03572    0.04073
 59 O    -0.00000    0.07745    0.34978
 60 O     0.00000   -0.04823   -0.03396
 61 Mn   -0.00000    0.04278    0.01364
 62 Mn    0.00000   -0.00890    0.01903
 63 O     0.00082   -0.00206    0.00595
 64 O    -0.00082   -0.00206    0.00595
 65 O     0.00000   -0.00399   -0.01866
 66 O    -0.00000    0.01361   -0.05415
 67 Mn    0.00000   -0.03353    0.09575
 68 Mn    0.00000   -0.05533    0.12284
 69 O     0.06024    0.13180   -0.14833
 70 O    -0.06024    0.13180   -0.14833
 71 O     0.00000   -0.01583   -0.16365
 72 N    -0.00000   12.06356    1.98306
 73 N     0.00000  -12.18072    2.01002

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    2.135708   22.644943    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.493443   22.655264    ( 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  18:16:25  -2.56   +inf  -564.631027    4      1      
iter:   2  18:18:45  -0.19  -1.86  -912.645024    34     1      
iter:   3  18:21:07  -1.53  -0.98  -653.303285    34     1      
iter:   4  18:23:26  -1.58  -1.32  -574.168275    3      1      
iter:   5  18:25:50  -1.69  -1.70  -562.365728    4      1      
iter:   6  18:28:10  -1.98  -2.08  -560.885240    3      1      
iter:   7  18:30:30  -1.74  -2.32  -569.182296    3      1      
iter:   8  18:32:49  -2.41  -1.71  -560.960216    4      1      
iter:   9  18:35:09  -2.73  -2.23  -560.541510    3      1      
iter:  10  18:37:29  -3.13  -2.44  -560.505358    3      1      
iter:  11  18:39:50  -3.18  -2.45  -560.841290    3      1      
iter:  12  18:42:12  -3.37  -2.31  -560.311274    3      1      
iter:  13  18:44:32  -3.68  -3.02  -560.298991    3      1      
iter:  14  18:47:04  -4.03  -3.04  -560.291169    3      1      
iter:  15  18:49:22  -4.15  -3.28  -560.308826    3      1      
iter:  16  18:51:41  -4.19  -3.00  -560.314877    2      1      
iter:  17  18:54:03  -4.28  -2.92  -560.291541    3      1      
iter:  18  18:56:30  -4.40  -3.09  -560.305120    3      1      
iter:  19  18:58:52  -4.59  -3.02  -560.302249    3      1      
iter:  20  19:01:13  -5.00  -3.08  -560.290541    3      1      
iter:  21  19:03:34  -5.23  -3.21  -560.287716    2      1      
iter:  22  19:05:52  -5.34  -3.27  -560.287713    2      1      
iter:  23  19:08:12  -5.36  -3.31  -560.296369    2      1      
iter:  24  19:10:33  -4.42  -3.07  -560.313882    3      1      
iter:  25  19:12:55  -4.41  -2.93  -560.289649    3      1      
iter:  26  19:15:17  -4.93  -3.20  -560.288022    3      1      
iter:  27  19:17:40  -5.45  -3.27  -560.289210    2      1      
iter:  28  19:20:12  -5.54  -3.24  -560.290668    2      1      
iter:  29  19:22:30  -5.43  -3.15  -560.284118    2      1      
iter:  30  19:24:49  -4.33  -3.41  -560.316618    3      1      
iter:  31  19:27:10  -4.45  -2.88  -560.291673    3      1      
iter:  32  19:29:31  -5.10  -3.19  -560.288186    3      1      
iter:  33  19:31:53  -5.56  -3.21  -560.286836    2      1      
iter:  34  19:34:15  -5.68  -3.23  -560.284497    2      1      
iter:  35  19:36:38  -6.06  -3.37  -560.286272    2      1      
iter:  36  19:38:59  -5.47  -3.26  -560.281243    2      1      
iter:  37  19:41:22  -4.70  -3.46  -560.286191    3      1      
iter:  38  19:43:42  -4.67  -3.13  -560.285406    3      1      
iter:  39  19:46:00  -5.03  -3.26  -560.277836    3      1      
iter:  40  19:48:25  -5.66  -3.73  -560.277885    2      1      
iter:  41  19:50:59  -5.45  -3.67  -560.277992    2      1      
iter:  42  19:53:17  -5.88  -3.59  -560.277173    2      1      
iter:  43  19:55:35  -6.28  -4.01  -560.276819    2      1      
iter:  44  19:57:55  -6.04  -4.02  -560.278562    2      1      
iter:  45  20:00:16  -5.86  -3.82  -560.276942    2      1      
iter:  46  20:02:38  -6.22  -3.82  -560.277019    2      1      
iter:  47  20:05:00  -6.48  -4.05  -560.277488    2      1      
iter:  48  20:07:19  -6.39  -3.95  -560.276669    2      1      
iter:  49  20:09:40  -6.57  -3.98  -560.277164    2      1      
iter:  50  20:12:02  -6.39  -4.08  -560.277417    2      1      
iter:  51  20:14:23  -6.54  -4.11  -560.277027    2      1      
iter:  52  20:16:41  -6.32  -4.08  -560.277436    2      1      
iter:  53  20:19:00  -6.50  -4.06  -560.277258    2      1      
iter:  54  20:21:24  -6.49  -4.06  -560.276773    2      1      
iter:  55  20:23:59  -6.51  -3.96  -560.277129    2      1      
iter:  56  20:26:16  -6.57  -4.22  -560.277540    2      1      
iter:  57  20:28:33  -7.03  -4.16  -560.277336    2      1      
iter:  58  20:30:54  -7.26  -4.11  -560.277065    2      1      
iter:  59  20:33:15  -6.79  -4.27  -560.277309    2      1      
iter:  60  20:35:36  -6.17  -4.18  -560.277278    2      1      
iter:  61  20:37:58  -6.42  -3.83  -560.277378    2      1      
iter:  62  20:40:17  -6.88  -4.20  -560.277386    2      1      
iter:  63  20:42:38  -7.22  -4.07  -560.277044    2      1      
iter:  64  20:45:00  -7.68  -4.60  -560.277044    2      1      

Converged after 64 iterations.

Dipole moment: (-45.176171, -26.832920, -0.161784) |e|*Ang

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

Kinetic:       +329.573224
Potential:     -453.270589
External:        +0.000000
XC:            -462.890691
Entropy (-ST):   -2.983143
Local:          +27.802585
--------------------------
Free energy:   -561.768615
Extrapolated:  -560.277044

Fermi level: -6.19465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.24338    0.13766
  0   328     -6.19718    0.11251
  0   329     -6.18633    0.10649
  0   330     -6.17488    0.10016

  1   327     -6.24437    0.27635
  1   328     -6.22965    0.26071
  1   329     -6.22937    0.26041
  1   330     -6.21155    0.24096



Forces in eV/Ang:
  0 O    -0.00000    0.00675    1.73786
  1 Mn    0.00000   -0.04149   -2.47454
  2 Mn   -0.00000    0.00055    2.76739
  3 O    -0.91867   -0.00092   -1.01703
  4 O     0.91867   -0.00092   -1.01703
  5 O     0.00000   -0.00449    0.34727
  6 O     0.00000   -0.03318   -0.70468
  7 Mn   -0.00000    0.16566    0.25071
  8 Mn   -0.00000    0.01089   -0.63111
  9 O     0.02991   -0.05203   -0.02047
 10 O    -0.02991   -0.05203   -0.02047
 11 O    -0.00000    0.18413    0.33033
 12 O    -0.00000    0.02656   -0.12311
 13 Mn   -0.00000    0.08424    0.15634
 14 Mn   -0.00000    0.02890    0.06324
 15 O    -0.02282    0.00065   -0.00546
 16 O     0.02282    0.00065   -0.00546
 17 O    -0.00000    0.26015   -0.67910
 18 O     0.00000   -0.04795   -0.06072
 19 Mn   -0.00000    0.04997    0.11301
 20 Mn    0.00000   -0.30303    1.37872
 21 O     0.00740    0.00361   -0.02523
 22 O    -0.00740    0.00361   -0.02523
 23 O     0.00000   -0.01335   -0.10644
 24 O     0.00000   -0.01490    1.69505
 25 Mn   -0.00000    0.03198   -2.51203
 26 Mn    0.00000   -0.00236    2.76120
 27 O    -0.92324   -0.00086   -1.01727
 28 O     0.92324   -0.00086   -1.01727
 29 O    -0.00000    0.01057    0.40710
 30 O    -0.00000    0.04721   -0.69372
 31 Mn    0.00000   -0.01103    0.30013
 32 Mn    0.00000   -0.09419   -0.31228
 33 O     0.02917    0.01623   -0.04606
 34 O    -0.02917    0.01623   -0.04606
 35 O     0.00000   -0.27463    0.31713
 36 O    -0.00000    0.03966    0.09482
 37 Mn    0.00000   -0.10841   -0.01172
 38 Mn    0.00000   -0.00265    0.06459
 39 O    -0.04417   -0.00651    0.01006
 40 O     0.04417   -0.00651    0.01006
 41 O     0.00000   -0.13706   -0.58703
 42 O    -0.00000    0.04472   -0.06641
 43 Mn    0.00000   -0.02221    0.06942
 44 Mn   -0.00000    0.05973    1.30481
 45 O     1.87034    0.00539   -2.70622
 46 O    -1.87034    0.00539   -2.70622
 47 O    -0.00000    0.09134   -0.03810
 48 O    -0.00000    0.01170    1.67727
 49 Mn   -0.00000    0.00209   -2.39862
 50 Mn   -0.00000    0.00176    2.73918
 51 O    -0.91834    0.00162   -1.01511
 52 O     0.91834    0.00162   -1.01511
 53 O    -0.00000    0.00777    0.46087
 54 O     0.00000   -0.01247   -0.63468
 55 Mn    0.00000   -0.15407    0.23804
 56 Mn   -0.00000    0.04533   -0.07824
 57 O    -0.02128    0.03506    0.04109
 58 O     0.02128    0.03506    0.04109
 59 O    -0.00000    0.07733    0.34957
 60 O     0.00000   -0.04864   -0.02946
 61 Mn   -0.00000    0.03948    0.01758
 62 Mn    0.00000   -0.00886    0.02052
 63 O     0.00047   -0.00209    0.00691
 64 O    -0.00047   -0.00209    0.00691
 65 O     0.00000   -0.00452   -0.01593
 66 O    -0.00000    0.01232   -0.05355
 67 Mn    0.00000   -0.03022    0.09531
 68 Mn    0.00000   -0.04964    0.12033
 69 O     0.05959    0.13786   -0.15072
 70 O    -0.05959    0.13786   -0.15072
 71 O     0.00000   -0.01610   -0.16364
 72 N    -0.00000   11.88089    2.11257
 73 N     0.00000  -11.96453    2.16283

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    2.136760   22.618472    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.481657   22.627914    ( 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  21:27:16  -2.64   +inf  -561.798169    4      1      
iter:   2  21:29:51  -0.98  -2.09  -713.400953    3      1      
iter:   3  21:32:08  -1.97  -1.13  -589.903568    4      1      
iter:   4  21:34:29  -1.97  -1.51  -562.721081    3      1      
iter:   5  21:36:54  -2.24  -2.07  -560.686390    2      1      
iter:   6  21:39:17  -2.54  -2.44  -560.471040    4      1      
iter:   7  21:41:41  -2.52  -2.58  -561.896231    3      1      
iter:   8  21:44:06  -3.06  -2.05  -560.545539    3      1      
iter:   9  21:46:31  -3.34  -2.49  -560.371645    3      1      
iter:  10  21:48:56  -3.37  -2.80  -560.654325    3      1      
iter:  11  21:51:21  -3.46  -2.48  -560.337745    3      1      
iter:  12  21:53:47  -3.78  -3.04  -560.356573    3      1      
iter:  13  21:56:11  -4.12  -2.89  -560.318829    3      1      
iter:  14  21:58:37  -4.06  -3.15  -560.419795    2      1      
iter:  15  22:01:04  -4.22  -2.66  -560.320296    2      1      
iter:  16  22:03:41  -4.54  -3.29  -560.314505    2      1      
iter:  17  22:05:57  -4.69  -3.35  -560.324695    3      1      
iter:  18  22:08:18  -4.61  -3.11  -560.318028    3      1      
iter:  19  22:10:41  -4.91  -3.29  -560.320336    3      1      
iter:  20  22:13:04  -4.99  -3.17  -560.312300    2      1      
iter:  21  22:15:26  -5.14  -3.34  -560.318581    2      1      
iter:  22  22:17:50  -5.51  -3.22  -560.316958    2      1      
iter:  23  22:20:16  -5.46  -3.27  -560.315765    3      1      
iter:  24  22:22:41  -5.32  -3.32  -560.318099    3      1      
iter:  25  22:25:07  -4.97  -3.20  -560.313619    3      1      
iter:  26  22:27:31  -4.59  -3.36  -560.321213    3      1      
iter:  27  22:29:57  -4.72  -3.11  -560.313113    3      1      
iter:  28  22:32:22  -5.14  -3.49  -560.313954    2      1      
iter:  29  22:34:47  -5.75  -3.34  -560.311941    2      1      
iter:  30  22:37:22  -6.13  -3.44  -560.310684    2      1      
iter:  31  22:39:41  -5.62  -3.57  -560.314618    2      1      
iter:  32  22:42:00  -5.77  -3.32  -560.313308    2      1      
iter:  33  22:44:24  -5.91  -3.33  -560.312323    2      1      
iter:  34  22:46:49  -5.14  -3.41  -560.313941    2      1      
iter:  35  22:49:14  -5.12  -3.23  -560.311986    3      1      
iter:  36  22:51:38  -5.67  -3.54  -560.312497    2      1      
iter:  37  22:54:03  -5.63  -3.41  -560.311287    2      1      
iter:  38  22:56:24  -6.10  -3.53  -560.311686    2      1      
iter:  39  22:58:48  -6.26  -3.49  -560.311908    2      1      
iter:  40  23:01:12  -4.97  -3.42  -560.321061    3      1      
iter:  41  23:03:35  -4.94  -3.07  -560.313170    3      1      
iter:  42  23:05:57  -5.01  -3.45  -560.311031    2      1      
iter:  43  23:08:32  -5.26  -3.48  -560.314355    3      1      
iter:  44  23:10:49  -5.58  -3.31  -560.314255    2      1      
iter:  45  23:13:11  -5.89  -3.32  -560.311000    2      1      
iter:  46  23:15:35  -5.22  -3.54  -560.309548    2      1      
iter:  47  23:17:58  -5.29  -3.38  -560.313725    3      1      
iter:  48  23:20:23  -5.54  -3.34  -560.310287    2      1      
iter:  49  23:22:45  -4.73  -3.52  -560.331936    3      1      
iter:  50  23:25:09  -4.75  -3.01  -560.310143    3      1      
iter:  51  23:27:32  -5.42  -3.58  -560.311788    2      1      
iter:  52  23:29:52  -5.65  -3.41  -560.309080    2      1      
iter:  53  23:32:16  -5.81  -3.58  -560.310042    2      1      
iter:  54  23:34:43  -6.03  -3.54  -560.311456    2      1      
iter:  55  23:37:07  -5.15  -3.45  -560.312818    3      1      
iter:  56  23:39:31  -5.14  -3.35  -560.309603    3      1      
iter:  57  23:42:05  -4.89  -3.59  -560.320091    2      1      
iter:  58  23:44:25  -5.11  -3.11  -560.310263    2      1      
iter:  59  23:46:48  -5.58  -3.48  -560.310263    2      1      
iter:  60  23:49:07  -6.19  -3.57  -560.308321    2      1      
iter:  61  23:51:23  -6.23  -3.73  -560.307938    2      1      
iter:  62  23:53:40  -5.64  -3.85  -560.307991    2      1      
iter:  63  23:55:58  -5.67  -3.70  -560.308318    2      1      
iter:  64  23:58:15  -5.60  -3.75  -560.308055    3      1      
iter:  65  00:00:31  -6.00  -3.85  -560.307318    2      1      
iter:  66  00:02:48  -5.54  -4.03  -560.310840    2      1      
iter:  67  00:05:06  -5.66  -3.33  -560.308552    2      1      
iter:  68  00:07:25  -6.21  -3.90  -560.307174    2      1      
iter:  69  00:09:44  -6.81  -4.33  -560.307254    2      1      
iter:  70  00:12:01  -6.93  -4.40  -560.307452    2      1      
iter:  71  00:14:21  -7.22  -4.15  -560.307290    2      1      
iter:  72  00:16:38  -6.45  -4.40  -560.307338    2      1      
iter:  73  00:18:54  -6.56  -3.78  -560.307375    2      1      
iter:  74  00:21:12  -6.98  -4.26  -560.307142    2      1      
iter:  75  00:23:33  -7.21  -4.31  -560.307373    2      1      
iter:  76  00:25:54  -7.32  -4.28  -560.307240    2      1      
iter:  77  00:28:10  -7.32  -4.49  -560.307437    2      1      
iter:  78  00:30:29  -6.91  -4.29  -560.307156    2      1      
iter:  79  00:32:49  -6.50  -4.17  -560.307170    2      1      
iter:  80  00:35:06  -6.73  -3.95  -560.307362    2      1      
iter:  81  00:37:32  -7.46  -4.31  -560.307301    2      1      

Converged after 81 iterations.

Dipole moment: (-45.176064, -26.834447, -0.154151) |e|*Ang

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

Kinetic:       +331.298599
Potential:     -454.562982
External:        +0.000000
XC:            -463.354741
Entropy (-ST):   -2.981319
Local:          +27.802483
--------------------------
Free energy:   -561.797961
Extrapolated:  -560.307301

Fermi level: -6.18695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.23590    0.13777
  0   328     -6.18960    0.11259
  0   329     -6.17858    0.10647
  0   330     -6.16730    0.10023

  1   327     -6.23764    0.27737
  1   328     -6.22215    0.26093
  1   329     -6.22154    0.26028
  1   330     -6.20396    0.24108



Forces in eV/Ang:
  0 O    -0.00000    0.00578    1.73625
  1 Mn    0.00000   -0.04295   -2.47781
  2 Mn    0.00000   -0.00033    2.76730
  3 O    -0.91750   -0.00179   -1.01692
  4 O     0.91750   -0.00179   -1.01692
  5 O     0.00000   -0.00493    0.34716
  6 O     0.00000   -0.03345   -0.70396
  7 Mn   -0.00000    0.16469    0.25023
  8 Mn   -0.00000    0.00969   -0.63084
  9 O     0.02886   -0.05261   -0.02047
 10 O    -0.02886   -0.05261   -0.02047
 11 O    -0.00000    0.18381    0.33017
 12 O    -0.00000    0.02649   -0.12675
 13 Mn   -0.00000    0.09589    0.15940
 14 Mn   -0.00000    0.02912    0.06356
 15 O    -0.02350   -0.00022   -0.00658
 16 O     0.02350   -0.00022   -0.00658
 17 O    -0.00000    0.26208   -0.70809
 18 O     0.00000   -0.05038   -0.06338
 19 Mn   -0.00000    0.04616    0.10901
 20 Mn    0.00000   -0.35422    1.37274
 21 O     0.01053   -0.00571   -0.03288
 22 O    -0.01053   -0.00571   -0.03288
 23 O     0.00000   -0.01350   -0.09978
 24 O     0.00000   -0.01341    1.69302
 25 Mn   -0.00000    0.03261   -2.51314
 26 Mn    0.00000   -0.00098    2.76134
 27 O    -0.92207   -0.00054   -1.01725
 28 O     0.92207   -0.00054   -1.01725
 29 O    -0.00000    0.01119    0.40716
 30 O    -0.00000    0.04750   -0.69327
 31 Mn    0.00000   -0.01074    0.29936
 32 Mn    0.00000   -0.09279   -0.31236
 33 O     0.02814    0.01627   -0.04607
 34 O    -0.02814    0.01627   -0.04607
 35 O     0.00000   -0.27436    0.31688
 36 O    -0.00000    0.04010    0.09417
 37 Mn    0.00000   -0.11301   -0.00735
 38 Mn    0.00000   -0.00273    0.06524
 39 O    -0.04588   -0.00634    0.00890
 40 O     0.04588   -0.00634    0.00890
 41 O     0.00000   -0.13842   -0.59903
 42 O    -0.00000    0.04732   -0.06971
 43 Mn    0.00000   -0.02131    0.05488
 44 Mn   -0.00000    0.08651    1.29362
 45 O     2.02566    0.01903   -2.86641
 46 O    -2.02566    0.01903   -2.86641
 47 O    -0.00000    0.09214   -0.03169
 48 O    -0.00000    0.01117    1.67483
 49 Mn   -0.00000    0.00275   -2.40310
 50 Mn   -0.00000    0.00128    2.73973
 51 O    -0.91718    0.00222   -1.01499
 52 O     0.91718    0.00222   -1.01499
 53 O    -0.00000    0.00773    0.46124
 54 O     0.00000   -0.01252   -0.63486
 55 Mn    0.00000   -0.15326    0.23768
 56 Mn   -0.00000    0.04498   -0.07899
 57 O    -0.02230    0.03555    0.04098
 58 O     0.02230    0.03555    0.04098
 59 O    -0.00000    0.07736    0.34970
 60 O     0.00000   -0.04957   -0.02636
 61 Mn   -0.00000    0.03547    0.01871
 62 Mn    0.00000   -0.00889    0.02071
 63 O     0.00067   -0.00147    0.00583
 64 O    -0.00067   -0.00147    0.00583
 65 O     0.00000   -0.00538   -0.01938
 66 O    -0.00000    0.01161   -0.05675
 67 Mn    0.00000   -0.02669    0.08862
 68 Mn    0.00000   -0.04396    0.11892
 69 O     0.06155    0.14371   -0.15515
 70 O    -0.06155    0.14371   -0.15515
 71 O     0.00000   -0.01537   -0.15936
 72 N    -0.00000   11.55527    2.35752
 73 N     0.00000  -11.75554    2.42294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    2.136768   22.593335    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.469005   22.601817    ( 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  01:01:05  -2.62   +inf  -563.171334    4      1      
iter:   2  01:03:40  -0.48  -1.95  -820.437277    35     1      
iter:   3  01:06:02  -1.78  -1.04  -620.579419    3      1      
iter:   4  01:08:19  -1.72  -1.42  -568.947164    3      1      
iter:   5  01:10:36  -1.94  -1.82  -561.992986    4      1      
iter:   6  01:12:55  -2.19  -2.12  -560.648829    3      1      
iter:   7  01:15:15  -1.97  -2.49  -566.578895    3      1      
iter:   8  01:17:36  -2.59  -1.78  -561.217270    4      1      
iter:   9  01:19:58  -2.94  -2.19  -560.441187    3      1      
iter:  10  01:22:19  -3.28  -2.62  -560.457641    3      1      
iter:  11  01:24:38  -3.41  -2.68  -560.529394    3      1      
iter:  12  01:26:56  -3.60  -2.53  -560.348998    3      1      
iter:  13  01:29:17  -3.79  -3.10  -560.356172    3      1      
iter:  14  01:31:40  -3.89  -2.99  -560.364195    3      1      
iter:  15  01:34:13  -4.27  -2.92  -560.368030    2      1      
iter:  16  01:36:40  -4.30  -2.91  -560.358753    3      1      
iter:  17  01:38:59  -4.53  -2.96  -560.334208    3      1      
iter:  18  01:41:21  -4.58  -3.31  -560.350975    3      1      
iter:  19  01:43:44  -4.76  -3.04  -560.345203    3      1      
iter:  20  01:46:05  -4.89  -3.09  -560.345950    3      1      
iter:  21  01:48:23  -4.20  -3.07  -560.384356    3      1      
iter:  22  01:50:45  -4.34  -2.79  -560.338540    3      1      
iter:  23  01:53:07  -4.77  -3.29  -560.341199    3      1      
iter:  24  01:55:27  -4.50  -3.10  -560.335059    3      1      
iter:  25  01:57:47  -4.87  -3.23  -560.334193    3      1      
iter:  26  02:00:10  -5.64  -3.32  -560.333084    2      1      
iter:  27  02:02:31  -5.35  -3.34  -560.329465    2      1      
iter:  28  02:05:03  -5.57  -3.46  -560.332895    2      1      
iter:  29  02:07:20  -4.96  -3.33  -560.336726    3      1      
iter:  30  02:09:42  -4.85  -3.29  -560.330125    3      1      
iter:  31  02:12:04  -5.05  -3.36  -560.337064    2      1      
iter:  32  02:14:26  -5.13  -3.19  -560.329886    2      1      
iter:  33  02:16:49  -5.26  -3.45  -560.333228    2      1      
iter:  34  02:19:09  -5.60  -3.31  -560.327719    2      1      
iter:  35  02:21:29  -4.62  -3.58  -560.353318    3      1      
iter:  36  02:23:49  -4.66  -3.03  -560.330053    3      1      
iter:  37  02:26:12  -5.02  -3.46  -560.330159    2      1      
iter:  38  02:28:33  -5.20  -3.30  -560.331018    2      1      
iter:  39  02:30:50  -5.69  -3.33  -560.328881    2      1      
iter:  40  02:33:12  -5.94  -3.49  -560.330432    2      1      
iter:  41  02:35:36  -5.16  -3.41  -560.332269    3      1      
iter:  42  02:38:08  -5.13  -3.39  -560.326609    3      1      
iter:  43  02:40:25  -4.95  -3.61  -560.333617    3      1      
iter:  44  02:42:45  -5.12  -3.18  -560.328511    3      1      
iter:  45  02:45:08  -5.52  -3.56  -560.330721    2      1      
iter:  46  02:47:28  -5.85  -3.34  -560.326456    2      1      
iter:  47  02:49:50  -5.10  -3.75  -560.332077    3      1      
iter:  48  02:52:12  -5.28  -3.34  -560.327479    3      1      
iter:  49  02:54:35  -5.60  -3.62  -560.327802    2      1      
iter:  50  02:56:55  -6.10  -3.58  -560.327476    2      1      
iter:  51  02:59:16  -6.53  -3.61  -560.326632    2      1      
iter:  52  03:01:38  -6.79  -3.75  -560.327172    2      1      
iter:  53  03:03:59  -5.91  -3.68  -560.326067    2      1      
iter:  54  03:06:18  -5.17  -3.77  -560.331939    3      1      
iter:  55  03:08:41  -5.25  -3.28  -560.327601    3      1      
iter:  56  03:11:14  -5.52  -3.55  -560.326186    2      1      
iter:  57  03:13:37  -5.81  -3.60  -560.327795    2      1      
iter:  58  03:15:56  -6.41  -3.62  -560.326711    2      1      
iter:  59  03:18:16  -6.69  -3.71  -560.326579    2      1      
iter:  60  03:20:37  -6.17  -3.75  -560.326606    2      1      
iter:  61  03:22:59  -5.22  -3.80  -560.331806    3      1      
iter:  62  03:25:21  -5.35  -3.23  -560.325988    3      1      
iter:  63  03:27:40  -5.83  -3.83  -560.325983    2      1      
iter:  64  03:30:01  -6.11  -3.77  -560.325615    2      1      
iter:  65  03:32:23  -6.59  -4.07  -560.325496    2      1      
iter:  66  03:34:42  -6.39  -4.10  -560.326778    2      1      
iter:  67  03:37:03  -5.85  -3.76  -560.325759    2      1      
iter:  68  03:39:24  -5.92  -3.57  -560.325761    2      1      
iter:  69  03:41:57  -6.52  -4.09  -560.325565    2      1      
iter:  70  03:44:13  -6.68  -4.21  -560.325748    2      1      
iter:  71  03:46:33  -7.41  -3.93  -560.325634    2      1      
iter:  72  03:48:55  -7.45  -4.10  -560.325463    2      1      

Converged after 72 iterations.

Dipole moment: (-45.176071, -26.835430, -0.145522) |e|*Ang

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

Kinetic:       +333.252836
Potential:     -456.051815
External:        +0.000000
XC:            -463.835408
Entropy (-ST):   -2.979439
Local:          +27.798644
--------------------------
Free energy:   -561.815183
Extrapolated:  -560.325463

Fermi level: -6.17840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.22683    0.13750
  0   328     -6.18157    0.11287
  0   329     -6.17016    0.10653
  0   330     -6.15949    0.10063

  1   327     -6.23083    0.27917
  1   328     -6.21403    0.26139
  1   329     -6.21262    0.25987
  1   330     -6.19587    0.24159



Forces in eV/Ang:
  0 O    -0.00000    0.00557    1.73787
  1 Mn    0.00000   -0.04356   -2.47388
  2 Mn    0.00000   -0.00040    2.76819
  3 O    -0.91930   -0.00200   -1.01708
  4 O     0.91930   -0.00200   -1.01708
  5 O     0.00000   -0.00519    0.34891
  6 O     0.00000   -0.03315   -0.70395
  7 Mn   -0.00000    0.16496    0.25082
  8 Mn   -0.00000    0.00997   -0.63134
  9 O     0.02814   -0.05269   -0.02020
 10 O    -0.02814   -0.05269   -0.02020
 11 O    -0.00000    0.18400    0.32916
 12 O    -0.00000    0.02671   -0.13007
 13 Mn   -0.00000    0.10713    0.16256
 14 Mn   -0.00000    0.03033    0.06194
 15 O    -0.02382    0.00001   -0.00754
 16 O     0.02382    0.00001   -0.00754
 17 O    -0.00000    0.26399   -0.73827
 18 O     0.00000   -0.05198   -0.06201
 19 Mn   -0.00000    0.03995    0.09675
 20 Mn    0.00000   -0.41305    1.36000
 21 O     0.01352   -0.01593   -0.04453
 22 O    -0.01352   -0.01593   -0.04453
 23 O     0.00000   -0.01399   -0.09493
 24 O     0.00000   -0.01280    1.69448
 25 Mn   -0.00000    0.03327   -2.50915
 26 Mn    0.00000   -0.00067    2.76222
 27 O    -0.92385   -0.00033   -1.01740
 28 O     0.92385   -0.00033   -1.01740
 29 O    -0.00000    0.01186    0.40917
 30 O    -0.00000    0.04726   -0.69345
 31 Mn    0.00000   -0.01048    0.30051
 32 Mn    0.00000   -0.09268   -0.31306
 33 O     0.02749    0.01642   -0.04573
 34 O    -0.02749    0.01642   -0.04573
 35 O     0.00000   -0.27446    0.31598
 36 O    -0.00000    0.04025    0.09353
 37 Mn    0.00000   -0.11749   -0.00300
 38 Mn    0.00000   -0.00351    0.06412
 39 O    -0.04763   -0.00568    0.00830
 40 O     0.04763   -0.00568    0.00830
 41 O     0.00000   -0.14077   -0.60978
 42 O    -0.00000    0.04940   -0.06920
 43 Mn    0.00000   -0.01991    0.03098
 44 Mn   -0.00000    0.11669    1.27687
 45 O     2.18867    0.03642   -3.04762
 46 O    -2.18867    0.03642   -3.04762
 47 O    -0.00000    0.09373   -0.02744
 48 O    -0.00000    0.01080    1.67651
 49 Mn   -0.00000    0.00260   -2.39958
 50 Mn   -0.00000    0.00102    2.74056
 51 O    -0.91891    0.00222   -1.01511
 52 O     0.91891    0.00222   -1.01511
 53 O    -0.00000    0.00754    0.46309
 54 O     0.00000   -0.01248   -0.63503
 55 Mn    0.00000   -0.15369    0.23836
 56 Mn   -0.00000    0.04444   -0.08046
 57 O    -0.02293    0.03542    0.04119
 58 O     0.02293    0.03542    0.04119
 59 O    -0.00000    0.07725    0.34888
 60 O     0.00000   -0.05050   -0.02167
 61 Mn   -0.00000    0.03015    0.02007
 62 Mn    0.00000   -0.01011    0.01929
 63 O     0.00092   -0.00199    0.00493
 64 O    -0.00092   -0.00199    0.00493
 65 O     0.00000   -0.00592   -0.02297
 66 O    -0.00000    0.01057   -0.05604
 67 Mn    0.00000   -0.02148    0.07340
 68 Mn    0.00000   -0.03891    0.11928
 69 O     0.06335    0.14961   -0.16271
 70 O    -0.06335    0.14961   -0.16271
 71 O     0.00000   -0.01491   -0.16336
 72 N    -0.00000   11.31456    2.57993
 73 N     0.00000  -11.48963    2.62188

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    2.135500   22.566972    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.455669   22.573888    ( 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  05:01:14  -2.38   +inf  -570.281545    4      1      
iter:   2  05:03:38  +0.36  -1.70  -1155.691600    34     1      
iter:   3  05:06:02  -0.61  -0.89  -754.490936    38     1      
iter:   4  05:08:27  -1.48  -1.10  -634.083821    35     1      
iter:   5  05:11:01  -1.25  -1.38  -571.455327    4      1      
iter:   6  05:13:29  -1.38  -1.72  -562.157134    3      1      
iter:   7  05:15:47  -1.19  -2.09  -581.973636    36     1      
iter:   8  05:18:10  -1.81  -1.57  -561.235212    3      1      
iter:   9  05:20:35  -1.59  -2.20  -564.898789    3      1      
iter:  10  05:22:59  -2.03  -1.86  -561.765639    4      1      
iter:  11  05:25:21  -2.46  -2.09  -560.836226    3      1      
iter:  12  05:27:45  -2.48  -2.37  -561.274434    3      1      
iter:  13  05:30:08  -2.75  -2.22  -560.492136    4      1      
iter:  14  05:32:32  -3.26  -2.54  -560.343320    3      1      
iter:  15  05:34:57  -3.31  -3.01  -560.347959    3      1      
iter:  16  05:37:22  -3.60  -2.90  -560.547087    3      1      
iter:  17  05:39:48  -3.57  -2.51  -560.329546    3      1      
iter:  18  05:42:13  -3.97  -3.17  -560.328646    3      1      
iter:  19  05:44:38  -4.19  -3.13  -560.326217    3      1      
iter:  20  05:47:05  -4.04  -3.23  -560.441479    3      1      
iter:  21  05:49:41  -4.23  -2.63  -560.339605    3      1      
iter:  22  05:51:57  -4.32  -3.04  -560.327082    3      1      
iter:  23  05:54:17  -4.70  -3.09  -560.333482    3      1      
iter:  24  05:56:40  -4.83  -3.08  -560.332604    2      1      
iter:  25  05:59:00  -5.05  -3.08  -560.326109    2      1      
iter:  26  06:01:20  -3.79  -3.19  -560.691957    3      1      
iter:  27  06:03:41  -3.83  -2.38  -560.334900    3      1      
iter:  28  06:06:04  -4.63  -3.04  -560.333501    3      1      
iter:  29  06:08:27  -4.75  -3.06  -560.328290    3      1      
iter:  30  06:10:50  -5.19  -3.16  -560.323993    3      1      
iter:  31  06:13:15  -5.39  -3.28  -560.326763    2      1      
iter:  32  06:15:39  -4.72  -3.15  -560.321498    3      1      
iter:  33  06:18:11  -4.49  -3.12  -560.328761    3      1      
iter:  34  06:20:39  -4.83  -3.19  -560.320065    3      1      
iter:  35  06:22:57  -5.07  -3.31  -560.318864    3      1      
iter:  36  06:25:16  -5.37  -3.44  -560.317042    3      1      
iter:  37  06:27:39  -5.63  -3.44  -560.316891    2      1      
iter:  38  06:30:00  -5.53  -3.48  -560.313379    2      1      
iter:  39  06:32:19  -5.85  -3.76  -560.315005    2      1      
iter:  40  06:34:41  -5.01  -3.56  -560.325016    3      1      
iter:  41  06:37:04  -5.13  -3.06  -560.312782    3      1      
iter:  42  06:39:25  -5.87  -3.99  -560.312721    2      1      
iter:  43  06:41:44  -6.08  -4.10  -560.312797    2      1      
iter:  44  06:44:04  -6.69  -4.00  -560.312781    2      1      
iter:  45  06:46:25  -6.87  -4.08  -560.312491    2      1      
iter:  46  06:48:54  -6.83  -4.29  -560.312884    2      1      
iter:  47  06:51:21  -6.16  -4.18  -560.312476    2      1      
iter:  48  06:53:36  -6.35  -3.74  -560.312662    2      1      
iter:  49  06:55:57  -6.46  -4.16  -560.312763    2      1      
iter:  50  06:58:17  -6.59  -4.19  -560.312534    2      1      
iter:  51  07:00:37  -6.80  -4.25  -560.312836    2      1      
iter:  52  07:02:54  -7.50  -4.19  -560.312622    2      1      

Converged after 52 iterations.

Dipole moment: (-45.175824, -26.835857, -0.139772) |e|*Ang

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

Kinetic:       +334.814684
Potential:     -457.162769
External:        +0.000000
XC:            -464.288553
Entropy (-ST):   -2.978409
Local:          +27.813221
--------------------------
Free energy:   -561.801827
Extrapolated:  -560.312622

Fermi level: -6.17198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.22092    0.13777
  0   328     -6.17472    0.11263
  0   329     -6.16354    0.10642
  0   330     -6.15245    0.10029

  1   327     -6.22458    0.27935
  1   328     -6.20736    0.26112
  1   329     -6.20675    0.26047
  1   330     -6.18987    0.24204



Forces in eV/Ang:
  0 O    -0.00000    0.00537    1.73905
  1 Mn    0.00000   -0.04340   -2.47361
  2 Mn    0.00000   -0.00048    2.76952
  3 O    -0.91879   -0.00210   -1.01596
  4 O     0.91879   -0.00210   -1.01596
  5 O     0.00000   -0.00506    0.34802
  6 O     0.00000   -0.03327   -0.70210
  7 Mn   -0.00000    0.16524    0.25020
  8 Mn   -0.00000    0.00990   -0.63080
  9 O     0.02960   -0.05280   -0.01978
 10 O    -0.02960   -0.05280   -0.01978
 11 O    -0.00000    0.18361    0.32924
 12 O    -0.00000    0.02741   -0.13176
 13 Mn   -0.00000    0.12304    0.16538
 14 Mn   -0.00000    0.03162    0.06610
 15 O    -0.02513   -0.00195   -0.00774
 16 O     0.02513   -0.00195   -0.00774
 17 O    -0.00000    0.26335   -0.76616
 18 O     0.00000   -0.05481   -0.06715
 19 Mn   -0.00000    0.03781    0.10283
 20 Mn    0.00000   -0.47925    1.33656
 21 O     0.01670   -0.02391   -0.04824
 22 O    -0.01670   -0.02391   -0.04824
 23 O     0.00000   -0.01137   -0.09112
 24 O     0.00000   -0.01294    1.69541
 25 Mn   -0.00000    0.03311   -2.50854
 26 Mn    0.00000   -0.00065    2.76353
 27 O    -0.92338   -0.00035   -1.01629
 28 O     0.92338   -0.00035   -1.01629
 29 O    -0.00000    0.01141    0.40852
 30 O    -0.00000    0.04742   -0.69172
 31 Mn    0.00000   -0.01054    0.30007
 32 Mn    0.00000   -0.09276   -0.31295
 33 O     0.02903    0.01635   -0.04528
 34 O    -0.02903    0.01635   -0.04528
 35 O     0.00000   -0.27422    0.31556
 36 O    -0.00000    0.03941    0.09433
 37 Mn    0.00000   -0.12363    0.00313
 38 Mn    0.00000   -0.00566    0.06814
 39 O    -0.05021   -0.00590    0.00722
 40 O     0.05021   -0.00590    0.00722
 41 O     0.00000   -0.13895   -0.61415
 42 O    -0.00000    0.05235   -0.07483
 43 Mn    0.00000   -0.01895    0.02655
 44 Mn   -0.00000    0.14733    1.25494
 45 O     2.35260    0.05328   -3.18459
 46 O    -2.35260    0.05328   -3.18459
 47 O    -0.00000    0.09219   -0.02299
 48 O    -0.00000    0.01110    1.67740
 49 Mn   -0.00000    0.00243   -2.39865
 50 Mn   -0.00000    0.00103    2.74188
 51 O    -0.91846    0.00232   -1.01403
 52 O     0.91846    0.00232   -1.01403
 53 O    -0.00000    0.00803    0.46251
 54 O     0.00000   -0.01258   -0.63344
 55 Mn    0.00000   -0.15372    0.23779
 56 Mn   -0.00000    0.04483   -0.08116
 57 O    -0.02141    0.03547    0.04151
 58 O     0.02141    0.03547    0.04151
 59 O    -0.00000    0.07726    0.34851
 60 O     0.00000   -0.05183   -0.01653
 61 Mn   -0.00000    0.02504    0.02220
 62 Mn    0.00000   -0.00805    0.02178
 63 O     0.00006   -0.00065    0.00470
 64 O    -0.00006   -0.00065    0.00470
 65 O     0.00000   -0.00718   -0.02413
 66 O    -0.00000    0.00938   -0.06025
 67 Mn    0.00000   -0.01912    0.07561
 68 Mn    0.00000   -0.02915    0.11859
 69 O     0.06361    0.15329   -0.16263
 70 O    -0.06361    0.15329   -0.16263
 71 O     0.00000   -0.01413   -0.15356
 72 N    -0.00000   10.98409    2.91280
 73 N     0.00000  -11.12139    2.97081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    2.130073   22.540977    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.442682   22.547294    ( 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  07:50:33  -2.61   +inf  -562.512289    4      1      
iter:   2  07:52:52  -0.62  -2.00  -767.671328    4      1      
iter:   3  07:55:12  -1.85  -1.08  -610.141601    3      1      
iter:   4  07:57:31  -1.76  -1.43  -564.464209    4      1      
iter:   5  07:59:54  -2.23  -1.91  -561.792685    4      1      
iter:   6  08:02:14  -2.30  -2.08  -560.760130    3      1      
iter:   7  08:04:31  -2.24  -2.30  -562.505344    4      1      
iter:   8  08:06:52  -2.82  -2.07  -560.407603    3      1      
iter:   9  08:09:18  -3.24  -2.54  -560.306354    3      1      
iter:  10  08:11:39  -3.46  -2.75  -560.277109    3      1      
iter:  11  08:13:58  -3.56  -2.94  -560.450828    2      1      
iter:  12  08:16:20  -3.71  -2.55  -560.256187    3      1      
iter:  13  08:18:50  -3.70  -3.09  -560.334667    3      1      
iter:  14  08:21:09  -3.89  -2.74  -560.265300    3      1      
iter:  15  08:23:29  -4.21  -3.00  -560.252445    3      1      
iter:  16  08:25:50  -4.56  -3.28  -560.248756    2      1      
iter:  17  08:28:10  -4.62  -3.36  -560.245820    3      1      
iter:  18  08:30:30  -4.98  -3.27  -560.252359    2      1      
iter:  19  08:32:51  -5.16  -3.23  -560.246364    2      1      
iter:  20  08:35:13  -4.96  -3.44  -560.248030    2      1      
iter:  21  08:37:33  -5.01  -3.39  -560.255304    3      1      
iter:  22  08:39:51  -5.07  -3.15  -560.247055    3      1      
iter:  23  08:42:12  -5.39  -3.40  -560.247001    2      1      
iter:  24  08:44:33  -4.43  -3.34  -560.303271    3      1      
iter:  25  08:46:54  -4.53  -2.76  -560.242326    3      1      
iter:  26  08:49:26  -5.05  -3.70  -560.242834    2      1      
iter:  27  08:51:51  -4.73  -3.49  -560.258422    3      1      
iter:  28  08:54:12  -4.87  -3.10  -560.242435    3      1      
iter:  29  08:56:32  -5.64  -3.62  -560.241905    2      1      
iter:  30  08:58:55  -5.33  -3.72  -560.241641    2      1      
iter:  31  09:01:14  -5.58  -3.44  -560.242333    2      1      
iter:  32  09:03:32  -5.90  -3.64  -560.241432    2      1      
iter:  33  09:05:51  -5.61  -3.82  -560.241539    3      1      
iter:  34  09:08:11  -5.62  -3.63  -560.241565    3      1      
iter:  35  09:10:33  -6.00  -3.73  -560.241681    2      1      
iter:  36  09:12:54  -6.36  -3.69  -560.240693    2      1      
iter:  37  09:15:15  -6.31  -4.11  -560.239911    2      1      
iter:  38  09:17:37  -6.43  -4.02  -560.241084    2      1      
iter:  39  09:20:09  -6.69  -3.88  -560.240238    2      1      
iter:  40  09:22:27  -6.32  -4.33  -560.240241    2      1      
iter:  41  09:24:49  -6.48  -4.04  -560.240199    2      1      
iter:  42  09:27:11  -6.94  -4.39  -560.240160    2      1      
iter:  43  09:29:31  -7.12  -4.43  -560.240331    2      1      
iter:  44  09:31:52  -6.92  -4.44  -560.239763    2      1      
iter:  45  09:34:13  -7.14  -4.11  -560.240120    2      1      
iter:  46  09:36:34  -7.15  -4.58  -560.240039    2      1      
iter:  47  09:38:53  -7.30  -4.47  -560.240157    2      1      
iter:  48  09:41:17  -7.32  -4.46  -560.240070    2      1      
iter:  49  09:43:27  -7.74  -4.66  -560.240023    2      1      

Converged after 49 iterations.

Dipole moment: (-45.175919, -26.833824, -0.137602) |e|*Ang

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

Kinetic:       +336.792924
Potential:     -458.649440
External:        +0.000000
XC:            -464.716390
Entropy (-ST):   -2.977271
Local:          +27.821518
--------------------------
Free energy:   -561.728659
Extrapolated:  -560.240023

Fermi level: -6.16943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.21864    0.13791
  0   328     -6.17220    0.11265
  0   329     -6.16068    0.10625
  0   330     -6.14945    0.10005

  1   327     -6.22266    0.28001
  1   328     -6.20463    0.26093
  1   329     -6.20438    0.26067
  1   330     -6.18758    0.24233



Forces in eV/Ang:
  0 O    -0.00000    0.00542    1.73632
  1 Mn    0.00000   -0.04327   -2.47315
  2 Mn    0.00000   -0.00032    2.76953
  3 O    -0.91856   -0.00182   -1.01626
  4 O     0.91856   -0.00182   -1.01626
  5 O     0.00000   -0.00508    0.34750
  6 O     0.00000   -0.03343   -0.70189
  7 Mn   -0.00000    0.16480    0.24991
  8 Mn   -0.00000    0.00912   -0.63005
  9 O     0.02925   -0.05309   -0.02007
 10 O    -0.02925   -0.05309   -0.02007
 11 O    -0.00000    0.18313    0.32903
 12 O    -0.00000    0.02707   -0.13440
 13 Mn   -0.00000    0.13909    0.16651
 14 Mn   -0.00000    0.03228    0.06728
 15 O    -0.02545   -0.00280   -0.00802
 16 O     0.02545   -0.00280   -0.00802
 17 O    -0.00000    0.26627   -0.80848
 18 O     0.00000   -0.05779   -0.06990
 19 Mn   -0.00000    0.03410    0.10479
 20 Mn    0.00000   -0.55688    1.32178
 21 O     0.02047   -0.03712   -0.05544
 22 O    -0.02047   -0.03712   -0.05544
 23 O     0.00000   -0.01228   -0.08518
 24 O     0.00000   -0.01282    1.69250
 25 Mn   -0.00000    0.03336   -2.50831
 26 Mn    0.00000   -0.00095    2.76353
 27 O    -0.92324   -0.00040   -1.01666
 28 O     0.92324   -0.00040   -1.01666
 29 O    -0.00000    0.01155    0.40805
 30 O    -0.00000    0.04752   -0.69148
 31 Mn    0.00000   -0.01057    0.29974
 32 Mn    0.00000   -0.09195   -0.31255
 33 O     0.02872    0.01620   -0.04568
 34 O    -0.02872    0.01620   -0.04568
 35 O     0.00000   -0.27386    0.31518
 36 O    -0.00000    0.03946    0.09416
 37 Mn    0.00000   -0.13070    0.00780
 38 Mn    0.00000   -0.00637    0.06963
 39 O    -0.05245   -0.00538    0.00686
 40 O     0.05245   -0.00538    0.00686
 41 O     0.00000   -0.14105   -0.62390
 42 O    -0.00000    0.05581   -0.07886
 43 Mn    0.00000   -0.01776    0.01592
 44 Mn   -0.00000    0.17787    1.24038
 45 O     2.53248    0.08025   -3.34756
 46 O    -2.53248    0.08025   -3.34756
 47 O    -0.00000    0.09498   -0.01720
 48 O    -0.00000    0.01091    1.67467
 49 Mn   -0.00000    0.00194   -2.39832
 50 Mn   -0.00000    0.00116    2.74177
 51 O    -0.91818    0.00211   -1.01431
 52 O     0.91818    0.00211   -1.01431
 53 O    -0.00000    0.00808    0.46230
 54 O     0.00000   -0.01248   -0.63307
 55 Mn    0.00000   -0.15311    0.23757
 56 Mn   -0.00000    0.04507   -0.08164
 57 O    -0.02170    0.03580    0.04117
 58 O     0.02170    0.03580    0.04117
 59 O    -0.00000    0.07722    0.34832
 60 O     0.00000   -0.05313   -0.01155
 61 Mn   -0.00000    0.02064    0.02129
 62 Mn    0.00000   -0.00792    0.02245
 63 O     0.00079   -0.00022    0.00466
 64 O    -0.00079   -0.00022    0.00466
 65 O     0.00000   -0.00791   -0.02495
 66 O    -0.00000    0.00764   -0.06203
 67 Mn    0.00000   -0.01499    0.07434
 68 Mn    0.00000   -0.01945    0.11636
 69 O     0.06429    0.15942   -0.16379
 70 O    -0.06429    0.15942   -0.16379
 71 O     0.00000   -0.01394   -0.15393
 72 N    -0.00000   10.64475    3.09467
 73 N     0.00000  -10.83437    3.21626

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    2.121245   22.511336    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.428222   22.521561    ( 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  11:05:44  -2.60   +inf  -561.328895    4      1      
iter:   2  11:08:07  -1.13  -2.14  -683.342510    3      1      
iter:   3  11:10:28  -2.03  -1.20  -578.234952    4      1      
iter:   4  11:12:48  -2.12  -1.58  -561.426070    3      1      
iter:   5  11:15:11  -2.36  -2.18  -560.507756    3      1      
iter:   6  11:17:46  -2.71  -2.45  -560.233550    3      1      
iter:   7  11:20:06  -2.70  -2.63  -560.577818    3      1      
iter:   8  11:22:26  -3.26  -2.36  -560.189436    3      1      
iter:   9  11:24:49  -3.60  -2.77  -560.161152    3      1      
iter:  10  11:27:18  -3.71  -2.87  -560.303822    3      1      
iter:  11  11:29:38  -3.92  -2.57  -560.137329    3      1      
iter:  12  11:32:00  -4.14  -3.23  -560.133783    3      1      
iter:  13  11:34:22  -4.10  -3.16  -560.152833    3      1      
iter:  14  11:36:45  -4.33  -3.02  -560.143456    3      1      
iter:  15  11:39:09  -4.57  -3.08  -560.138989    2      1      
iter:  16  11:41:33  -4.58  -3.19  -560.130728    3      1      
iter:  17  11:43:56  -4.85  -3.35  -560.131837    3      1      
iter:  18  11:46:19  -5.32  -3.35  -560.134630    2      1      
iter:  19  11:48:43  -5.30  -3.24  -560.130652    2      1      
iter:  20  11:51:18  -4.40  -3.37  -560.176064    3      1      
iter:  21  11:53:36  -4.56  -2.83  -560.130747    3      1      
iter:  22  11:55:57  -5.04  -3.34  -560.126962    2      1      
iter:  23  11:58:20  -4.99  -3.54  -560.128525    3      1      
iter:  24  12:00:39  -5.11  -3.49  -560.125635    3      1      
iter:  25  12:02:58  -5.61  -3.45  -560.126025    3      1      
iter:  26  12:05:19  -5.60  -3.75  -560.124550    3      1      
iter:  27  12:07:41  -5.44  -3.72  -560.125970    3      1      
iter:  28  12:10:04  -5.92  -3.69  -560.125926    2      1      
iter:  29  12:12:24  -5.96  -3.69  -560.124846    2      1      
iter:  30  12:14:46  -5.82  -3.91  -560.127135    2      1      
iter:  31  12:17:06  -5.98  -3.63  -560.124866    2      1      
iter:  32  12:19:27  -5.94  -3.82  -560.124528    2      1      
iter:  33  12:21:57  -6.31  -3.86  -560.124943    2      1      
iter:  34  12:24:22  -5.92  -3.91  -560.125151    2      1      
iter:  35  12:26:42  -5.80  -3.59  -560.124930    3      1      
iter:  36  12:29:04  -6.38  -3.95  -560.124711    2      1      
iter:  37  12:31:27  -6.57  -4.00  -560.124580    2      1      
iter:  38  12:33:50  -7.03  -4.23  -560.124532    2      1      
iter:  39  12:36:12  -7.58  -4.32  -560.124500    2      1      

Converged after 39 iterations.

Dipole moment: (-45.176343, -26.829896, -0.136570) |e|*Ang

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

Kinetic:       +338.639664
Potential:     -459.974983
External:        +0.000000
XC:            -465.111531
Entropy (-ST):   -2.976377
Local:          +27.810538
--------------------------
Free energy:   -561.612689
Extrapolated:  -560.124500

Fermi level: -6.16905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.21836    0.13796
  0   328     -6.17187    0.11268
  0   329     -6.15996    0.10606
  0   330     -6.14896    0.09999

  1   327     -6.22355    0.28132
  1   328     -6.20410    0.26076
  1   329     -6.20398    0.26064
  1   330     -6.18743    0.24259



Forces in eV/Ang:
  0 O    -0.00000    0.00560    1.73627
  1 Mn    0.00000   -0.04267   -2.47318
  2 Mn    0.00000   -0.00012    2.76820
  3 O    -0.91702   -0.00153   -1.01632
  4 O     0.91702   -0.00153   -1.01632
  5 O     0.00000   -0.00497    0.34770
  6 O     0.00000   -0.03330   -0.70250
  7 Mn   -0.00000    0.16502    0.24959
  8 Mn   -0.00000    0.00937   -0.63003
  9 O     0.02861   -0.05304   -0.02001
 10 O    -0.02861   -0.05304   -0.02001
 11 O    -0.00000    0.18314    0.32982
 12 O    -0.00000    0.02689   -0.13773
 13 Mn   -0.00000    0.15732    0.16639
 14 Mn   -0.00000    0.03414    0.06848
 15 O    -0.02621   -0.00320   -0.00809
 16 O     0.02621   -0.00320   -0.00809
 17 O    -0.00000    0.27563   -0.86742
 18 O     0.00000   -0.06011   -0.06956
 19 Mn   -0.00000    0.02849    0.10130
 20 Mn    0.00000   -0.66431    1.29385
 21 O     0.02379   -0.05265   -0.07147
 22 O    -0.02379   -0.05265   -0.07147
 23 O     0.00000   -0.01328   -0.08169
 24 O     0.00000   -0.01333    1.69232
 25 Mn   -0.00000    0.03341   -2.50880
 26 Mn    0.00000   -0.00127    2.76208
 27 O    -0.92164   -0.00040   -1.01673
 28 O     0.92164   -0.00040   -1.01673
 29 O    -0.00000    0.01136    0.40866
 30 O    -0.00000    0.04740   -0.69203
 31 Mn    0.00000   -0.01045    0.29963
 32 Mn    0.00000   -0.09157   -0.31274
 33 O     0.02817    0.01623   -0.04570
 34 O    -0.02817    0.01623   -0.04570
 35 O     0.00000   -0.27380    0.31592
 36 O    -0.00000    0.03982    0.09424
 37 Mn    0.00000   -0.13956    0.01214
 38 Mn    0.00000   -0.00816    0.07090
 39 O    -0.05492   -0.00467    0.00698
 40 O     0.05492   -0.00467    0.00698
 41 O     0.00000   -0.14652   -0.63509
 42 O    -0.00000    0.05874   -0.07933
 43 Mn    0.00000   -0.01590   -0.00009
 44 Mn   -0.00000    0.21273    1.22489
 45 O     2.74898    0.12838   -3.57056
 46 O    -2.74898    0.12838   -3.57056
 47 O    -0.00000    0.09812   -0.01397
 48 O    -0.00000    0.01121    1.67471
 49 Mn   -0.00000    0.00116   -2.39759
 50 Mn   -0.00000    0.00125    2.74023
 51 O    -0.91678    0.00183   -1.01435
 52 O     0.91678    0.00183   -1.01435
 53 O    -0.00000    0.00830    0.46293
 54 O     0.00000   -0.01243   -0.63345
 55 Mn    0.00000   -0.15327    0.23741
 56 Mn   -0.00000    0.04490   -0.08281
 57 O    -0.02227    0.03566    0.04124
 58 O     0.02227    0.03566    0.04124
 59 O    -0.00000    0.07709    0.34934
 60 O     0.00000   -0.05562   -0.00504
 61 Mn   -0.00000    0.01573    0.01952
 62 Mn    0.00000   -0.00828    0.02212
 63 O     0.00100   -0.00031    0.00453
 64 O    -0.00100   -0.00031    0.00453
 65 O     0.00000   -0.00852   -0.02681
 66 O    -0.00000    0.00542   -0.06035
 67 Mn    0.00000   -0.00947    0.06668
 68 Mn    0.00000   -0.00895    0.11777
 69 O     0.06239    0.16402   -0.16916
 70 O    -0.06239    0.16402   -0.16916
 71 O     0.00000   -0.01397   -0.15964
 72 N    -0.00000   10.31333    3.26172
 73 N     0.00000  -10.60610    3.32695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    2.109892   22.475720    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.412800   22.496233    ( 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  13:28:23  -2.48   +inf  -562.250925    4      1      
iter:   2  13:30:48  -0.62  -2.00  -771.361868    36     1      
iter:   3  13:33:12  -1.85  -1.08  -610.740215    3      1      
iter:   4  13:35:37  -1.76  -1.43  -564.770036    4      1      
iter:   5  13:38:00  -2.18  -1.89  -561.609882    4      1      
iter:   6  13:40:25  -2.26  -2.06  -560.466045    3      1      
iter:   7  13:42:49  -2.20  -2.31  -562.366744    4      1      
iter:   8  13:45:13  -2.78  -2.07  -560.090671    3      1      
iter:   9  13:47:37  -3.22  -2.58  -560.006169    3      1      
iter:  10  13:49:59  -3.41  -2.83  -559.999624    3      1      
iter:  11  13:52:19  -3.60  -2.93  -560.087826    3      1      
iter:  12  13:54:42  -3.75  -2.68  -559.972363    3      1      
iter:  13  13:57:15  -3.73  -3.11  -560.063701    3      1      
iter:  14  13:59:34  -3.91  -2.71  -559.966307    3      1      
iter:  15  14:01:53  -4.19  -3.38  -560.042278    2      1      
iter:  16  14:04:14  -4.46  -2.75  -559.969450    3      1      
iter:  17  14:06:36  -4.58  -3.31  -559.965530    3      1      
iter:  18  14:08:59  -4.95  -3.34  -559.971961    2      1      
iter:  19  14:11:22  -5.05  -3.21  -559.968953    2      1      
iter:  20  14:13:47  -5.23  -3.24  -559.969468    3      1      
iter:  21  14:16:11  -4.24  -3.26  -560.057915    3      1      
iter:  22  14:18:36  -4.29  -2.71  -559.970893    3      1      
iter:  23  14:21:00  -4.90  -3.24  -559.971051    3      1      
iter:  24  14:23:24  -4.99  -3.19  -559.963929    3      1      
iter:  25  14:25:48  -5.48  -3.37  -559.963685    3      1      
iter:  26  14:28:15  -5.70  -3.48  -559.964473    2      1      
iter:  27  14:30:44  -5.51  -3.43  -559.960878    3      1      
iter:  28  14:33:02  -4.99  -3.78  -559.960732    2      1      
iter:  29  14:35:26  -5.25  -3.47  -559.959528    3      1      
iter:  30  14:37:47  -5.58  -3.69  -559.964297    2      1      
iter:  31  14:40:08  -5.71  -3.40  -559.959918    2      1      
iter:  32  14:42:28  -5.66  -3.77  -559.960329    3      1      
iter:  33  14:44:49  -5.91  -3.73  -559.959483    2      1      
iter:  34  14:47:11  -6.11  -3.92  -559.959207    2      1      
iter:  35  14:49:35  -6.53  -4.05  -559.959555    2      1      
iter:  36  14:51:58  -6.37  -3.99  -559.958582    2      1      
iter:  37  14:54:23  -6.43  -3.90  -559.959525    2      1      
iter:  38  14:56:46  -6.34  -4.04  -559.959350    2      1      
iter:  39  14:59:09  -6.19  -3.98  -559.959632    2      1      
iter:  40  15:01:42  -6.41  -4.00  -559.959596    2      1      
iter:  41  15:04:09  -6.50  -3.89  -559.958991    2      1      
iter:  42  15:06:25  -6.61  -4.15  -559.959415    2      1      
iter:  43  15:08:45  -7.04  -4.02  -559.959209    2      1      
iter:  44  15:11:09  -6.33  -4.16  -559.960550    2      1      
iter:  45  15:13:29  -6.45  -3.77  -559.959231    2      1      
iter:  46  15:15:52  -6.20  -4.13  -559.958990    2      1      
iter:  47  15:18:13  -6.14  -3.76  -559.959689    2      1      
iter:  48  15:20:31  -6.37  -4.03  -559.959113    2      1      
iter:  49  15:22:53  -6.91  -4.22  -559.959338    2      1      
iter:  50  15:25:16  -6.73  -4.10  -559.959245    2      1      
iter:  51  15:27:38  -6.75  -4.01  -559.959450    2      1      
iter:  52  15:30:00  -5.99  -4.15  -559.959472    2      1      
iter:  53  15:32:23  -6.04  -3.52  -559.959555    2      1      
iter:  54  15:34:53  -6.61  -4.02  -559.959456    2      1      
iter:  55  15:37:10  -6.56  -4.06  -559.959358    2      1      
iter:  56  15:39:29  -6.65  -4.26  -559.959725    2      1      
iter:  57  15:41:48  -6.60  -4.06  -559.959280    2      1      
iter:  58  15:44:09  -6.00  -4.10  -559.959028    2      1      
iter:  59  15:46:31  -6.13  -3.58  -559.959173    2      1      
iter:  60  15:48:54  -6.69  -4.28  -559.959317    2      1      
iter:  61  15:51:16  -6.92  -4.23  -559.959322    2      1      
iter:  62  15:53:39  -7.28  -4.13  -559.959099    2      1      
iter:  63  15:55:59  -6.33  -4.33  -559.959906    2      1      
iter:  64  15:58:21  -6.34  -3.88  -559.958876    2      1      
iter:  65  16:00:42  -6.78  -4.27  -559.959392    2      1      
iter:  66  16:03:03  -7.09  -4.22  -559.959010    2      1      
iter:  67  16:05:19  -7.42  -4.59  -559.959051    2      1      

Converged after 67 iterations.

Dipole moment: (-45.176735, -26.825738, -0.139581) |e|*Ang

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

Kinetic:       +340.667072
Potential:     -461.426065
External:        +0.000000
XC:            -465.527802
Entropy (-ST):   -2.976028
Local:          +27.815758
--------------------------
Free energy:   -561.447064
Extrapolated:  -559.959051

Fermi level: -6.17121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.22104    0.13824
  0   328     -6.17381    0.11256
  0   329     -6.16165    0.10581
  0   330     -6.15008    0.09942

  1   327     -6.22624    0.28187
  1   328     -6.20647    0.26100
  1   329     -6.20565    0.26011
  1   330     -6.19009    0.24314



Forces in eV/Ang:
  0 O    -0.00000    0.00418    1.73721
  1 Mn    0.00000   -0.04399   -2.47091
  2 Mn    0.00000   -0.00117    2.76902
  3 O    -0.91761   -0.00269   -1.01598
  4 O     0.91761   -0.00269   -1.01598
  5 O     0.00000   -0.00559    0.34788
  6 O     0.00000   -0.03349   -0.70043
  7 Mn   -0.00000    0.16470    0.24910
  8 Mn   -0.00000    0.00938   -0.62879
  9 O     0.02794   -0.05332   -0.01968
 10 O    -0.02794   -0.05332   -0.01968
 11 O    -0.00000    0.18313    0.32975
 12 O    -0.00000    0.02761   -0.14133
 13 Mn   -0.00000    0.17916    0.16632
 14 Mn   -0.00000    0.03638    0.07163
 15 O    -0.02650   -0.00410   -0.00726
 16 O     0.02650   -0.00410   -0.00726
 17 O    -0.00000    0.28604   -0.93743
 18 O     0.00000   -0.06437   -0.07495
 19 Mn   -0.00000    0.02566    0.10995
 20 Mn    0.00000   -0.79347    1.26089
 21 O     0.03004   -0.07147   -0.07877
 22 O    -0.03004   -0.07147   -0.07877
 23 O     0.00000   -0.01242   -0.07824
 24 O     0.00000   -0.01143    1.69287
 25 Mn   -0.00000    0.03409   -2.50412
 26 Mn   -0.00000    0.00017    2.76296
 27 O    -0.92232   -0.00007   -1.01636
 28 O     0.92232   -0.00007   -1.01636
 29 O    -0.00000    0.01213    0.40900
 30 O    -0.00000    0.04774   -0.69030
 31 Mn    0.00000   -0.01009    0.29946
 32 Mn    0.00000   -0.09064   -0.31216
 33 O     0.02765    0.01637   -0.04512
 34 O    -0.02765    0.01637   -0.04512
 35 O     0.00000   -0.27372    0.31558
 36 O    -0.00000    0.03811    0.09532
 37 Mn    0.00000   -0.15177    0.02115
 38 Mn    0.00000   -0.01033    0.07426
 39 O    -0.05770   -0.00377    0.00723
 40 O     0.05770   -0.00377    0.00723
 41 O     0.00000   -0.14775   -0.64554
 42 O    -0.00000    0.06355   -0.08663
 43 Mn    0.00000   -0.01329   -0.00574
 44 Mn   -0.00000    0.24390    1.20807
 45 O     2.96747    0.18803   -3.72618
 46 O    -2.96747    0.18803   -3.72618
 47 O    -0.00000    0.09956   -0.01110
 48 O    -0.00000    0.01067    1.67529
 49 Mn   -0.00000    0.00169   -2.39593
 50 Mn   -0.00000    0.00081    2.74141
 51 O    -0.91741    0.00267   -1.01397
 52 O     0.91741    0.00267   -1.01397
 53 O    -0.00000    0.00825    0.46358
 54 O     0.00000   -0.01252   -0.63274
 55 Mn    0.00000   -0.15307    0.23718
 56 Mn   -0.00000    0.04482   -0.08365
 57 O    -0.02288    0.03567    0.04152
 58 O     0.02288    0.03567    0.04152
 59 O    -0.00000    0.07688    0.34900
 60 O     0.00000   -0.05826    0.00190
 61 Mn   -0.00000    0.01088    0.01666
 62 Mn    0.00000   -0.00882    0.02338
 63 O     0.00253   -0.00020    0.00558
 64 O    -0.00253   -0.00020    0.00558
 65 O     0.00000   -0.01063   -0.02656
 66 O     0.00000    0.00253   -0.06277
 67 Mn    0.00000   -0.00518    0.07056
 68 Mn   -0.00000    0.00712    0.11625
 69 O     0.06132    0.16506   -0.16468
 70 O    -0.06132    0.16506   -0.16468
 71 O     0.00000   -0.01350   -0.15922
 72 N    -0.00000    9.98498    3.74888
 73 N     0.00000  -10.29516    3.52194

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    2.097817   22.440233    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.402234   22.471649    ( 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  16:25:09  -2.56   +inf  -559.849214    3      1      
iter:   2  16:27:34  -2.34  -2.64  -567.721662    33     1      
iter:   3  16:29:57  -2.73  -1.78  -560.932619    3      1      
iter:   4  16:32:23  -3.10  -2.17  -559.852972    4      1      
iter:   5  16:34:55  -3.41  -2.64  -559.729628    3      1      
iter:   6  16:37:20  -3.74  -3.16  -559.727480    3      1      
iter:   7  16:39:42  -4.21  -3.27  -559.722583    2      1      
iter:   8  16:42:04  -4.30  -3.60  -559.724853    2      1      
iter:   9  16:44:27  -4.41  -3.33  -559.720044    2      1      
iter:  10  16:46:50  -4.57  -3.60  -559.732316    2      1      
iter:  11  16:49:13  -4.57  -3.17  -559.739557    3      1      
iter:  12  16:51:37  -4.59  -3.06  -559.729436    3      1      
iter:  13  16:54:01  -4.91  -3.25  -559.721307    3      1      
iter:  14  16:56:25  -5.17  -3.45  -559.720725    3      1      
iter:  15  16:58:49  -5.53  -3.65  -559.722572    2      1      
iter:  16  17:01:12  -5.42  -3.54  -559.719862    2      1      
iter:  17  17:03:45  -5.55  -3.60  -559.721273    2      1      
iter:  18  17:06:12  -5.54  -3.63  -559.721302    2      1      
iter:  19  17:08:30  -5.04  -3.43  -559.726299    3      1      
iter:  20  17:10:55  -5.29  -3.36  -559.721827    3      1      
iter:  21  17:13:20  -5.80  -3.62  -559.719587    2      1      
iter:  22  17:15:44  -6.09  -3.88  -559.720965    2      1      
iter:  23  17:18:08  -6.67  -3.75  -559.720088    2      1      
iter:  24  17:20:31  -6.28  -4.05  -559.721389    2      1      
iter:  25  17:22:55  -5.92  -3.70  -559.720463    2      1      
iter:  26  17:25:19  -5.62  -3.70  -559.721204    3      1      
iter:  27  17:27:43  -5.66  -3.63  -559.722039    3      1      
iter:  28  17:30:08  -5.68  -3.64  -559.720255    2      1      
iter:  29  17:32:31  -6.00  -3.60  -559.720719    2      1      
iter:  30  17:34:54  -6.56  -3.88  -559.720045    2      1      
iter:  31  17:37:30  -7.12  -4.25  -559.720119    2      1      
iter:  32  17:39:48  -6.47  -4.21  -559.720721    2      1      
iter:  33  17:42:09  -6.24  -3.87  -559.719877    2      1      
iter:  34  17:44:33  -5.99  -3.96  -559.722479    2      1      
iter:  35  17:46:56  -5.92  -3.58  -559.719787    2      1      
iter:  36  17:49:21  -6.17  -3.84  -559.720140    2      1      
iter:  37  17:51:44  -6.74  -4.06  -559.720068    2      1      
iter:  38  17:54:08  -6.90  -4.13  -559.719839    2      1      
iter:  39  17:56:31  -6.95  -4.27  -559.720086    2      1      
iter:  40  17:58:56  -6.86  -4.18  -559.719713    2      1      
iter:  41  18:01:19  -6.40  -4.05  -559.721160    2      1      
iter:  42  18:03:47  -6.24  -3.81  -559.720260    2      1      
iter:  43  18:06:27  -6.42  -4.02  -559.720033    2      1      
iter:  44  18:08:46  -6.69  -4.18  -559.720414    2      1      
iter:  45  18:11:08  -6.98  -3.97  -559.720010    2      1      
iter:  46  18:13:29  -7.46  -4.39  -559.720308    2      1      

Converged after 46 iterations.

Dipole moment: (-45.177355, -26.818686, -0.144516) |e|*Ang

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

Kinetic:       +342.360964
Potential:     -462.568026
External:        +0.000000
XC:            -465.835136
Entropy (-ST):   -2.975949
Local:          +27.809865
--------------------------
Free energy:   -561.208283
Extrapolated:  -559.720308

Fermi level: -6.17784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   327     -6.22713    0.13795
  0   328     -6.18129    0.11303
  0   329     -6.16769    0.10548
  0   330     -6.15736    0.09977

  1   327     -6.23545    0.28452
  1   328     -6.21274    0.26061
  1   329     -6.21248    0.26033
  1   330     -6.19654    0.24293



Forces in eV/Ang:
  0 O    -0.00000    0.00390    1.73505
  1 Mn    0.00000   -0.04358   -2.48111
  2 Mn    0.00000   -0.00138    2.76839
  3 O    -0.91901   -0.00253   -1.01703
  4 O     0.91901   -0.00253   -1.01703
  5 O     0.00000   -0.00568    0.34506
  6 O     0.00000   -0.03357   -0.70497
  7 Mn   -0.00000    0.16452    0.24840
  8 Mn   -0.00000    0.00911   -0.62924
  9 O     0.02779   -0.05346   -0.02080
 10 O    -0.02779   -0.05346   -0.02080
 11 O    -0.00000    0.18300    0.32934
 12 O    -0.00000    0.02707   -0.14646
 13 Mn   -0.00000    0.19743    0.16221
 14 Mn   -0.00000    0.03763    0.07088
 15 O    -0.02781   -0.00443   -0.00792
 16 O     0.02781   -0.00443   -0.00792
 17 O    -0.00000    0.31157   -1.03676
 18 O     0.00000   -0.06932   -0.07833
 19 Mn   -0.00000    0.02019    0.10616
 20 Mn    0.00000   -0.95006    1.21774
 21 O     0.03762   -0.09016   -0.09785
 22 O    -0.03762   -0.09016   -0.09785
 23 O     0.00000   -0.01250   -0.07430
 24 O     0.00000   -0.01169    1.69041
 25 Mn   -0.00000    0.03409   -2.51406
 26 Mn    0.00000   -0.00020    2.76217
 27 O    -0.92397   -0.00040   -1.01745
 28 O     0.92397   -0.00040   -1.01745
 29 O    -0.00000    0.01203    0.40641
 30 O    -0.00000    0.04782   -0.69435
 31 Mn    0.00000   -0.00996    0.29896
 32 Mn    0.00000   -0.08948   -0.31365
 33 O     0.02755    0.01640   -0.04608
 34 O    -0.02755    0.01640   -0.04608
 35 O     0.00000   -0.27355    0.31484
 36 O    -0.00000    0.03663    0.09476
 37 Mn    0.00000   -0.16244    0.02730
 38 Mn    0.00000   -0.00995    0.07300
 39 O    -0.06094   -0.00315    0.00660
 40 O     0.06094   -0.00315    0.00660
 41 O     0.00000   -0.15680   -0.67391
 42 O    -0.00000    0.06899   -0.09098
 43 Mn    0.00000   -0.01054   -0.01905
 44 Mn   -0.00000    0.28197    1.21358
 45 O     3.22297    0.25821   -3.93938
 46 O    -3.22297    0.25821   -3.93938
 47 O    -0.00000    0.10242   -0.00832
 48 O    -0.00000    0.01109    1.67295
 49 Mn   -0.00000    0.00112   -2.40541
 50 Mn   -0.00000    0.00128    2.74078
 51 O    -0.91870    0.00288   -1.01495
 52 O     0.91870    0.00288   -1.01495
 53 O    -0.00000    0.00857    0.46131
 54 O     0.00000   -0.01247   -0.63668
 55 Mn    0.00000   -0.15276    0.23675
 56 Mn   -0.00000    0.04503   -0.08648
 57 O    -0.02292    0.03568    0.04052
 58 O     0.02292    0.03568    0.04052
 59 O    -0.00000    0.07669    0.34911
 60 O     0.00000   -0.06020    0.00682
 61 Mn   -0.00000    0.00948    0.01448
 62 Mn    0.00000   -0.01172    0.02083
 63 O     0.00313   -0.00010    0.00515
 64 O    -0.00313   -0.00010    0.00515
 65 O     0.00000   -0.01222   -0.03168
 66 O     0.00000    0.00003   -0.06401
 67 Mn    0.00000    0.00171    0.06147
 68 Mn   -0.00000    0.01629    0.12092
 69 O     0.06269    0.16799   -0.16894
 70 O    -0.06269    0.16799   -0.16894
 71 O     0.00000   -0.01351   -0.16182
 72 N    -0.00000    9.73291    4.09050
 73 N     0.00000   -9.96217    3.56020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.415507   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    2.089569   22.401093    ( 0.0000,  0.0000,  0.0000)
  73 N      3.138351    3.394328   22.446911    ( 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  19:30:40  -2.34   +inf  -567.329583    3      1      
iter:   2  19:32:58  +0.30  -1.73  -1109.727998    36     1      
iter:   3  19:35:31  -1.19  -0.90  -724.360105    35     1      
iter:   4  19:37:49  -1.57  -1.13  -626.827912    3      1      
iter:   5  19:40:11  -1.33  -1.38  -574.544435    4      1      
iter:   6  19:42:29  -1.35  -1.69  -562.023788    4      1      
iter:   7  19:44:47  -0.85  -1.98  -595.471854    3      1      
iter:   8  19:47:08  -1.37  -1.48  -564.765336    3      1      
iter:   9  19:49:28  -1.71  -1.85  -563.305929    3      1      
iter:  10  19:51:49  -2.24  -1.86  -559.654155    3      1      
iter:  11  19:54:08  -2.50  -2.53  -559.590610    3      1      
iter:  12  19:56:29  -2.37  -2.65  -559.810970    2      1      
iter:  13  19:58:51  -2.94  -2.46  -559.608687    3      1      
iter:  14  20:01:11  -3.05  -2.60  -559.559742    3      1      
iter:  15  20:03:30  -3.07  -2.75  -559.784217    3      1      
iter:  16  20:06:02  -3.43  -2.39  -559.526734    3      1      
iter:  17  20:08:19  -3.79  -2.82  -559.503769    3      1      
iter:  18  20:10:38  -3.97  -2.89  -559.490167    3      1      
iter:  19  20:13:01  -3.97  -3.02  -559.491575    3      1      
iter:  20  20:15:22  -4.27  -2.96  -559.480228    3      1      
iter:  21  20:17:44  -4.36  -3.08  -559.470844    3      1      
iter:  22  20:20:07  -3.54  -3.09  -560.305081    3      1      
iter:  23  20:22:29  -3.61  -2.21  -559.477697    3      1      
iter:  24  20:24:51  -4.32  -3.07  -559.474545    3      1      
iter:  25  20:27:14  -4.76  -3.07  -559.468214    2      1      
iter:  26  20:29:35  -5.05  -3.20  -559.467166    2      1      
iter:  27  20:31:57  -5.38  -3.19  -559.466423    3      1      
