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

User:   hao@node504.cluster
Date:   Thu Feb 10 12:05:21 2022
Arch:   x86_64
Pid:    40156
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: -861577.600250

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): 1

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

9 k-points: 3 x 3 x 1 Monkhorst-Pack grid
5 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   -0.33333333    0.00000000          2/9
   3:     0.33333333    0.00000000    0.00000000          2/9
   4:     0.33333333    0.33333333    0.00000000          2/9

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: 105.09 MiB
  Calculator: 759.63 MiB
    Density: 19.06 MiB
      Arrays: 3.77 MiB
      Localized functions: 13.84 MiB
      Mixer: 1.45 MiB
    Hamiltonian: 3.37 MiB
      Arrays: 2.47 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.91 MiB
    Wavefunctions: 737.19 MiB
      Arrays psit_nG: 588.78 MiB
      Eigensolver: 144.37 MiB
      Projections: 2.15 MiB
      Projectors: 1.90 MiB

Total number of cores used: 16
Domain decomposition: 1 x 2 x 8

Number of atoms: 76
Number of atomic orbitals: 520
Number of bands in calculation: 406
Bands to converge: occupied states only
Number of valence electrons: 670

... initialized

Initializing position-dependent things.

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

                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
                 N               
          OMn  O   MnO           
            O   NMn              
        OMn   O    O             
          O                      
       Mn   OnO MnO    O         
        O Mn      Mn             
            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    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138495    3.790347   22.640572    ( 0.0000,  0.0000,  0.0000)
  73 N      3.115165    1.283730   22.843671    ( 0.0000,  0.0000,  0.0000)
  74 O      3.077925    0.991335   23.975553    ( 0.0000,  0.0000,  0.0000)
  75 O      3.145951    4.409252   23.577731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:10:26  +0.83   +inf  -632.330212    3      1      
iter:   2  12:14:19  +0.10  -1.08  -689.083200    4      1      
iter:   3  12:18:12  +0.14  -1.06  -992.124329    36     1      
iter:   4  12:22:06  -0.33  -0.91  -820.245413    36     1      
iter:   5  12:25:59  -0.23  -1.03  -690.029765    32     1      
iter:   6  12:29:52  -0.60  -1.13  -594.403712    38     1      
iter:   7  12:33:44  +0.44  -1.35  -837.757627    36     1      
iter:   8  12:37:36  +0.20  -1.02  -734.000310    37     1      
iter:   9  12:41:28  -1.09  -1.08  -659.180994    37     1      
iter:  10  12:45:19  -1.16  -1.20  -597.650282    36     1      
iter:  11  12:49:11  -0.97  -1.34  -578.327955    4      1      
iter:  12  12:53:02  -0.92  -1.45  -617.414015    36     1      
iter:  13  12:56:54  -0.84  -1.36  -618.829005    38     1      
iter:  14  13:00:46  -1.57  -1.30  -588.920865    4      1      
iter:  15  13:04:37  -1.83  -1.41  -577.450662    3      1      
iter:  16  13:08:29  -1.58  -1.49  -584.152798    37     1      
iter:  17  13:12:21  -1.70  -1.42  -581.760214    35     1      
iter:  18  13:16:12  -1.55  -1.45  -593.523062    3      1      
iter:  19  13:20:04  -1.77  -1.40  -575.078009    37     1      
iter:  20  13:23:55  -2.35  -1.55  -572.401312    3      1      
iter:  21  13:27:47  -2.16  -1.64  -574.756406    3      1      
iter:  22  13:31:38  -1.65  -1.62  -587.722075    36     1      
iter:  23  13:35:31  -1.76  -1.51  -573.739460    38     1      
iter:  24  13:39:22  -2.18  -1.65  -575.204517    4      1      
iter:  25  13:43:14  -2.18  -1.64  -572.242497    3      1      
iter:  26  13:47:06  -1.91  -1.75  -577.722288    3      1      
iter:  27  13:50:58  -1.99  -1.68  -573.813120    3      1      
iter:  28  13:54:49  -1.92  -1.77  -580.313628    36     1      
iter:  29  13:58:41  -1.69  -1.66  -580.916098    38     1      
iter:  30  14:02:34  -1.95  -1.62  -576.731616    4      1      
iter:  31  14:06:25  -2.29  -1.72  -572.969385    3      1      
iter:  32  14:10:19  -2.67  -1.85  -572.015452    3      1      
iter:  33  14:14:11  -3.07  -1.92  -571.880462    3      1      
iter:  34  14:18:05  -2.63  -1.94  -572.086738    4      1      
iter:  35  14:21:57  -2.53  -2.01  -572.200043    3      1      
iter:  36  14:25:50  -2.55  -2.01  -573.020992    3      1      
iter:  37  14:29:42  -2.09  -1.99  -587.286855    36     1      
iter:  38  14:33:33  -2.11  -1.54  -574.370985    3      1      
iter:  39  14:37:24  -2.19  -1.98  -572.542883    36     1      
iter:  40  14:41:15  -2.71  -2.06  -572.459342    2      1      
iter:  41  14:45:07  -3.06  -2.13  -571.961982    3      1      
iter:  42  14:48:59  -3.55  -2.18  -571.777305    3      1      
iter:  43  14:52:50  -2.86  -2.26  -573.043375    3      1      
iter:  44  14:56:42  -2.77  -2.07  -572.228094    4      1      
iter:  45  15:00:34  -2.57  -2.21  -572.967891    3      1      
iter:  46  15:04:25  -2.81  -2.12  -572.078196    3      1      
iter:  47  15:08:18  -3.00  -2.35  -572.226728    2      1      
iter:  48  15:12:09  -3.25  -2.29  -571.762570    3      1      
iter:  49  15:16:01  -3.42  -2.48  -572.313520    3      1      
iter:  50  15:19:52  -3.54  -2.20  -571.750444    3      1      
iter:  51  15:23:44  -3.33  -2.55  -571.962037    3      1      
iter:  52  15:27:35  -3.47  -2.45  -571.757507    3      1      
iter:  53  15:31:27  -3.85  -2.63  -571.721977    3      1      
iter:  54  15:35:20  -3.74  -2.77  -571.714528    3      1      
iter:  55  15:39:11  -3.24  -2.88  -573.122977    3      1      
iter:  56  15:43:02  -3.37  -2.06  -571.680746    3      1      
iter:  57  15:46:53  -4.07  -3.06  -571.680458    2      1      
iter:  58  15:50:44  -4.45  -3.05  -571.677019    3      1      
iter:  59  15:54:36  -4.81  -3.05  -571.671332    3      1      
iter:  60  15:58:30  -4.76  -3.20  -571.672958    2      1      
iter:  61  16:02:21  -4.91  -3.21  -571.669636    2      1      
iter:  62  16:06:12  -4.82  -3.35  -571.693191    3      1      
iter:  63  16:10:04  -4.90  -2.87  -571.668557    3      1      
iter:  64  16:13:56  -4.94  -3.32  -571.678437    3      1      
iter:  65  16:17:46  -5.16  -3.09  -571.667713    3      1      
iter:  66  16:21:38  -5.32  -3.31  -571.668744    2      1      
iter:  67  16:25:29  -5.57  -3.41  -571.667618    2      1      
iter:  68  16:29:20  -5.50  -3.44  -571.667102    3      1      
iter:  69  16:33:11  -4.97  -3.38  -571.672028    3      1      
iter:  70  16:37:02  -4.86  -3.25  -571.681950    3      1      
iter:  71  16:40:53  -4.73  -3.04  -571.686602    2      1      
iter:  72  16:44:44  -5.00  -2.99  -571.671112    3      1      
iter:  73  16:48:36  -5.69  -3.44  -571.667338    2      1      
iter:  74  16:52:27  -6.19  -3.61  -571.666999    2      1      
iter:  75  16:56:18  -6.06  -3.63  -571.667998    2      1      
iter:  76  17:00:10  -5.94  -3.64  -571.668302    2      1      
iter:  77  17:04:01  -5.54  -3.57  -571.671354    2      1      
iter:  78  17:07:52  -5.31  -3.22  -571.666862    3      1      
iter:  79  17:11:43  -5.34  -3.44  -571.668682    3      1      
iter:  80  17:15:34  -5.69  -3.60  -571.668582    2      1      
iter:  81  17:19:25  -5.98  -3.71  -571.667930    2      1      
iter:  82  17:23:16  -6.09  -3.68  -571.667449    2      1      
iter:  83  17:27:07  -6.34  -3.70  -571.668001    2      1      
iter:  84  17:30:59  -6.30  -3.69  -571.667936    2      1      
iter:  85  17:34:50  -5.61  -3.87  -571.666517    2      1      
iter:  86  17:38:41  -5.74  -3.65  -571.666640    2      1      
iter:  87  17:42:33  -6.04  -3.83  -571.667513    2      1      
iter:  88  17:46:23  -6.04  -3.76  -571.668568    2      1      
iter:  89  17:50:13  -6.44  -3.60  -571.667134    2      1      
iter:  90  17:54:03  -6.93  -3.95  -571.667116    2      1      
iter:  91  17:57:53  -6.90  -4.01  -571.666898    2      1      
iter:  92  18:01:43  -6.78  -4.07  -571.667582    2      1      
iter:  93  18:05:33  -6.80  -3.99  -571.667070    2      1      
iter:  94  18:09:23  -6.29  -3.98  -571.667428    2      1      
iter:  95  18:13:14  -6.29  -3.63  -571.667379    2      1      
iter:  96  18:17:05  -6.49  -3.92  -571.667073    2      1      
iter:  97  18:20:55  -7.07  -4.14  -571.667257    2      1      
iter:  98  18:24:46  -7.42  -4.17  -571.666922    2      1      

Converged after 98 iterations.

Dipole moment: (-45.157256, -28.239321, 0.307493) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +376.501604
Potential:     -496.029276
External:        +0.000000
XC:            -479.312548
Entropy (-ST):   -3.015919
Local:          +28.681258
--------------------------
Free energy:   -573.174881
Extrapolated:  -571.666922

Fermi level: -5.71646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.74434    0.12650
  0   334     -5.71819    0.11207
  0   335     -5.70347    0.10390
  0   336     -5.68310    0.09275

  1   333     -5.76553    0.27567
  1   334     -5.75001    0.25915
  1   335     -5.74036    0.24865
  1   336     -5.72118    0.22746



Forces in eV/Ang:
  0 O    -0.00003    0.01753    1.65753
  1 Mn   -0.00005   -0.00212   -2.30689
  2 Mn    0.00001    0.00060    2.77051
  3 O    -0.92391   -0.00207   -1.02046
  4 O     0.92391   -0.00208   -1.02047
  5 O    -0.00005   -0.02455    0.39977
  6 O    -0.00001   -0.04844   -0.68296
  7 Mn    0.00002    0.16076    0.11831
  8 Mn    0.00012    0.13138    0.01150
  9 O    -0.01914   -0.02459    0.04705
 10 O     0.01905   -0.02457    0.04699
 11 O     0.00003    0.26508    0.28077
 12 O    -0.00017   -0.01802   -0.03818
 13 Mn   -0.00112   -0.08266   -0.02125
 14 Mn    0.00016    0.04883    0.02264
 15 O    -0.02117    0.00504   -0.01196
 16 O     0.02075    0.00519   -0.01182
 17 O    -0.00112    0.00104   -0.21613
 18 O     0.00012   -0.02151   -0.10769
 19 Mn   -0.00341   -0.15763   -0.27275
 20 Mn    0.00414    0.37143    0.60081
 21 O     0.22366   -0.11334   -0.06921
 22 O    -0.23542   -0.13174   -0.08212
 23 O     0.00474    0.00483    0.29710
 24 O    -0.00003   -0.00505    1.73037
 25 Mn    0.00014   -0.05412   -2.52187
 26 Mn    0.00001   -0.00240    2.78589
 27 O    -0.91946    0.00112   -1.02219
 28 O     0.91941    0.00112   -1.02217
 29 O    -0.00005    0.00282    0.35415
 30 O     0.00000    0.03148   -0.69653
 31 Mn    0.00003    0.01135    0.18470
 32 Mn    0.00009   -0.03807   -0.70318
 33 O     0.06444   -0.07708   -0.07073
 34 O    -0.06439   -0.07718   -0.07062
 35 O    -0.00008   -0.15664    0.14364
 36 O    -0.00022    0.01617   -0.05373
 37 Mn    0.00006   -0.07477    0.10708
 38 Mn    0.00041   -0.00920    0.13271
 39 O    -0.01648   -0.03180    0.04162
 40 O     0.01575   -0.03226    0.04175
 41 O    -0.00032    0.07282   -0.61714
 42 O     0.00057    0.10417    0.02478
 43 Mn   -0.00244    0.23360   -0.31536
 44 Mn   -0.01224    0.08490   -9.14782
 45 O     0.82423   -0.65204   -0.64434
 46 O    -0.83014   -0.62908   -0.65417
 47 O     0.00096   -0.04854    0.05779
 48 O     0.00002   -0.01825    1.64161
 49 Mn   -0.00001    0.07341   -2.49713
 50 Mn   -0.00000    0.00126    2.74393
 51 O    -0.91635    0.00106   -1.02166
 52 O     0.91636    0.00105   -1.02166
 53 O     0.00007   -0.00528    0.42211
 54 O    -0.00000    0.01818   -0.61283
 55 Mn   -0.00013   -0.18584    0.14778
 56 Mn   -0.00017   -0.04525    0.06883
 57 O     0.05958    0.09583   -0.03416
 58 O    -0.05938    0.09594   -0.03411
 59 O    -0.00005   -0.04782    0.20028
 60 O     0.00045    0.04983   -0.03488
 61 Mn   -0.00002   -0.02232    0.10039
 62 Mn    0.00003    0.06079    0.02707
 63 O     0.06998    0.01243   -0.00251
 64 O    -0.07014    0.01260   -0.00242
 65 O     0.00081    0.19479   -0.00478
 66 O    -0.00010   -0.06120   -0.00684
 67 Mn    0.00229    0.10309   -0.21353
 68 Mn   -0.00233   -0.27745    0.04188
 69 O     0.08941    0.04030    0.71279
 70 O    -0.09465    0.04888    0.71204
 71 O    -0.00033    0.00025    0.12453
 72 N    -0.03731   -2.89218    1.67594
 73 N    -0.00552    0.56785    1.98005
 74 O     0.04738    0.15112   -2.03049
 75 O     0.03888    3.06369    8.19648

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
                 N               
          OMn  O   MnO           
            O   NMn              
        OMn   O    O             
          O     Mn               
       Mn   OnO  OO    O         
        O Mn      Mn             
            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    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138324    3.777358   22.648198    ( 0.0000,  0.0000,  0.0000)
  73 N      3.115138    1.286336   22.852608    ( 0.0000,  0.0000,  0.0000)
  74 O      3.078136    0.992034   23.966184    ( 0.0000,  0.0000,  0.0000)
  75 O      3.146129    4.423239   23.615206    ( 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  19:42:54  -1.62   +inf  -577.106905    4      1      
iter:   2  19:46:45  -0.24  -1.83  -908.594089    35     1      
iter:   3  19:50:38  -1.56  -1.02  -637.317642    35     1      
iter:   4  19:54:29  -1.52  -1.39  -576.942951    4      1      
iter:   5  19:58:20  -1.77  -1.90  -572.562268    3      1      
iter:   6  20:02:11  -2.15  -2.39  -572.962634    3      1      
iter:   7  20:06:03  -2.13  -2.23  -574.002430    4      1      
iter:   8  20:09:54  -2.32  -2.04  -572.786571    34     1      
iter:   9  20:13:46  -2.06  -2.29  -572.671938    3      1      
iter:  10  20:17:37  -2.24  -2.23  -573.921045    3      1      
iter:  11  20:21:30  -2.57  -2.00  -572.512141    3      1      
iter:  12  20:25:22  -2.61  -2.32  -572.178893    3      1      
iter:  13  20:29:13  -2.72  -2.53  -572.617907    3      1      
iter:  14  20:33:04  -2.98  -2.31  -572.229372    3      1      
iter:  15  20:36:55  -3.18  -2.47  -572.048278    3      1      
iter:  16  20:40:46  -3.32  -2.85  -572.112968    3      1      
iter:  17  20:44:37  -3.54  -2.80  -572.190443    2      1      
iter:  18  20:48:28  -3.77  -2.48  -572.074548    3      1      
iter:  19  20:52:19  -3.79  -2.73  -572.040471    3      1      
iter:  20  20:56:10  -3.69  -2.94  -572.105343    3      1      
iter:  21  21:00:01  -4.07  -2.66  -572.048391    3      1      
iter:  22  21:03:52  -4.21  -2.82  -572.020664    3      1      
iter:  23  21:07:43  -3.84  -3.07  -572.191373    3      1      
iter:  24  21:11:35  -3.86  -2.53  -572.025368    3      1      
iter:  25  21:15:26  -4.61  -3.00  -572.019418    2      1      
iter:  26  21:19:16  -4.09  -3.06  -572.096937    3      1      
iter:  27  21:23:08  -4.15  -2.70  -572.010325    3      1      
iter:  28  21:26:59  -4.79  -3.35  -572.012250    2      1      
iter:  29  21:30:49  -4.85  -3.23  -572.009593    2      1      
iter:  30  21:34:41  -4.28  -3.32  -572.090375    2      1      
iter:  31  21:38:34  -4.35  -2.70  -572.011882    3      1      
iter:  32  21:42:25  -4.76  -3.37  -572.007600    2      1      
iter:  33  21:46:16  -5.02  -3.84  -572.010049    3      1      
iter:  34  21:50:07  -5.37  -3.49  -572.006759    3      1      
iter:  35  21:53:58  -5.83  -3.84  -572.008135    2      1      
iter:  36  21:57:50  -5.84  -3.81  -572.007628    2      1      
iter:  37  22:01:41  -5.80  -3.73  -572.009501    2      1      
iter:  38  22:05:34  -5.96  -3.51  -572.007153    2      1      
iter:  39  22:09:26  -6.06  -3.88  -572.007078    2      1      
iter:  40  22:13:18  -6.29  -3.93  -572.007668    2      1      
iter:  41  22:17:09  -6.48  -3.97  -572.006812    2      1      
iter:  42  22:21:02  -6.50  -3.96  -572.007158    2      1      
iter:  43  22:24:54  -6.36  -4.01  -572.007516    2      1      
iter:  44  22:28:46  -6.33  -3.59  -572.007329    2      1      
iter:  45  22:32:38  -6.46  -3.99  -572.007476    2      1      
iter:  46  22:36:30  -6.52  -4.04  -572.006663    2      1      
iter:  47  22:40:22  -6.64  -4.03  -572.007332    2      1      
iter:  48  22:44:14  -6.78  -4.08  -572.007079    2      1      
iter:  49  22:48:08  -6.74  -4.06  -572.007494    2      1      
iter:  50  22:51:59  -6.72  -3.92  -572.007047    2      1      
iter:  51  22:55:51  -6.83  -4.01  -572.006900    2      1      
iter:  52  22:59:42  -6.89  -3.94  -572.007338    2      1      
iter:  53  23:03:33  -6.90  -4.16  -572.006866    2      1      
iter:  54  23:07:25  -6.92  -4.16  -572.007030    2      1      
iter:  55  23:11:17  -6.95  -4.14  -572.007045    2      1      
iter:  56  23:15:08  -6.74  -3.96  -572.007033    2      1      
iter:  57  23:19:00  -6.91  -4.12  -572.007361    2      1      
iter:  58  23:22:52  -7.03  -4.08  -572.006802    2      1      
iter:  59  23:26:44  -7.19  -4.20  -572.007101    2      1      
iter:  60  23:30:36  -7.30  -4.21  -572.007009    2      1      
iter:  61  23:34:28  -7.33  -4.27  -572.006989    2      1      
iter:  62  23:38:20  -6.93  -4.31  -572.007134    2      1      
iter:  63  23:42:11  -6.97  -4.17  -572.006891    2      1      
iter:  64  23:46:04  -7.07  -3.95  -572.007164    2      1      
iter:  65  23:49:55  -7.22  -4.34  -572.006885    2      1      
iter:  66  23:53:46  -7.38  -4.27  -572.006947    2      1      
iter:  67  23:57:37  -7.66  -4.23  -572.006987    2      1      

Converged after 67 iterations.

Dipole moment: (-45.158952, -28.295736, 0.282713) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +371.670098
Potential:     -492.486069
External:        +0.000000
XC:            -478.437497
Entropy (-ST):   -3.009970
Local:          +28.751466
--------------------------
Free energy:   -573.511972
Extrapolated:  -572.006987

Fermi level: -5.74275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.76928    0.12576
  0   334     -5.74420    0.11191
  0   335     -5.72973    0.10388
  0   336     -5.70853    0.09228

  1   333     -5.79085    0.27465
  1   334     -5.77632    0.25917
  1   335     -5.76648    0.24846
  1   336     -5.74747    0.22746



Forces in eV/Ang:
  0 O    -0.00003    0.01728    1.66805
  1 Mn   -0.00005   -0.00191   -2.30123
  2 Mn    0.00002    0.00093    2.76325
  3 O    -0.92263   -0.00222   -1.01512
  4 O     0.92263   -0.00224   -1.01512
  5 O    -0.00005   -0.02488    0.39772
  6 O    -0.00001   -0.04853   -0.68551
  7 Mn    0.00002    0.16059    0.11540
  8 Mn    0.00013    0.13218    0.01183
  9 O    -0.02143   -0.02438    0.04807
 10 O     0.02134   -0.02436    0.04801
 11 O     0.00003    0.26545    0.27755
 12 O    -0.00016   -0.01548   -0.04010
 13 Mn   -0.00106   -0.08330   -0.01267
 14 Mn    0.00016    0.04836    0.02096
 15 O    -0.02270    0.00598   -0.01240
 16 O     0.02230    0.00612   -0.01226
 17 O    -0.00118   -0.00048   -0.21627
 18 O     0.00015   -0.01957   -0.10291
 19 Mn   -0.00385   -0.16525   -0.27194
 20 Mn    0.00494    0.37706    0.53299
 21 O     0.21834   -0.09400   -0.05151
 22 O    -0.22967   -0.11141   -0.06349
 23 O     0.00492   -0.00251    0.29690
 24 O    -0.00003   -0.00482    1.74039
 25 Mn    0.00014   -0.05424   -2.51568
 26 Mn    0.00001   -0.00228    2.77867
 27 O    -0.91828    0.00147   -1.01680
 28 O     0.91823    0.00148   -1.01678
 29 O    -0.00005    0.00291    0.35244
 30 O     0.00000    0.03162   -0.69956
 31 Mn    0.00003    0.01180    0.18141
 32 Mn    0.00009   -0.03785   -0.70313
 33 O     0.06201   -0.07696   -0.07002
 34 O    -0.06196   -0.07705   -0.06991
 35 O    -0.00008   -0.15713    0.13960
 36 O    -0.00022    0.01471   -0.05197
 37 Mn    0.00003   -0.07676    0.10289
 38 Mn    0.00041   -0.01064    0.13220
 39 O    -0.01668   -0.03158    0.04199
 40 O     0.01597   -0.03202    0.04212
 41 O    -0.00027    0.06694   -0.59153
 42 O     0.00063    0.10193    0.03161
 43 Mn   -0.00308    0.25709   -0.29845
 44 Mn   -0.00943    0.09965   -8.15998
 45 O     0.80043   -0.65401   -0.64282
 46 O    -0.80571   -0.63146   -0.65215
 47 O     0.00108   -0.04910    0.01826
 48 O     0.00002   -0.01833    1.65189
 49 Mn   -0.00001    0.07351   -2.49133
 50 Mn   -0.00000    0.00080    2.73659
 51 O    -0.91526    0.00087   -1.01635
 52 O     0.91527    0.00086   -1.01634
 53 O     0.00007   -0.00540    0.42008
 54 O    -0.00000    0.01807   -0.61604
 55 Mn   -0.00013   -0.18612    0.14445
 56 Mn   -0.00017   -0.04527    0.06966
 57 O     0.05713    0.09549   -0.03349
 58 O    -0.05694    0.09560   -0.03344
 59 O    -0.00005   -0.04804    0.19717
 60 O     0.00043    0.04770   -0.03920
 61 Mn   -0.00005   -0.01496    0.09726
 62 Mn    0.00002    0.06237    0.02673
 63 O     0.06999    0.00919   -0.00245
 64 O    -0.07015    0.00935   -0.00235
 65 O     0.00078    0.19213   -0.00199
 66 O    -0.00007   -0.05801   -0.00170
 67 Mn    0.00218    0.07686   -0.18936
 68 Mn   -0.00184   -0.29817    0.04214
 69 O     0.06975    0.04072    0.68179
 70 O    -0.07511    0.04895    0.68130
 71 O    -0.00019    0.00881    0.10605
 72 N    -0.01274   -0.88717    4.47707
 73 N     0.00837    0.88264    0.74193
 74 O    -0.00679   -0.15901   -0.81166
 75 O     0.00486    0.98310    4.49205

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
                 N               
          OMn  O   MnO           
            O   NMn              
        OMn   O    O             
          O     Mn               
       Mn   OnO  OO    O         
        O Mn      Mn             
            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    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138267    3.770421   22.676682    ( 0.0000,  0.0000,  0.0000)
  73 N      3.115226    1.291450   22.857724    ( 0.0000,  0.0000,  0.0000)
  74 O      3.078142    0.990751   23.963839    ( 0.0000,  0.0000,  0.0000)
  75 O      3.146123    4.427339   23.637672    ( 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  02:54:16  -2.31   +inf  -575.061741    4      1      
iter:   2  02:58:08  -0.52  -1.95  -816.526518    33     1      
iter:   3  03:02:00  -1.74  -1.08  -615.446498    4      1      
iter:   4  03:05:52  -1.82  -1.45  -577.014382    4      1      
iter:   5  03:09:43  -2.09  -1.91  -572.777020    3      1      
iter:   6  03:13:34  -2.44  -2.30  -572.332310    3      1      
iter:   7  03:17:26  -2.78  -2.70  -572.916882    3      1      
iter:   8  03:21:18  -2.80  -2.31  -572.462911    3      1      
iter:   9  03:25:09  -2.99  -2.49  -572.377685    3      1      
iter:  10  03:29:01  -3.25  -2.61  -572.294150    2      1      
iter:  11  03:32:52  -3.58  -2.80  -572.286860    3      1      
iter:  12  03:36:44  -3.70  -2.83  -572.247536    3      1      
iter:  13  03:40:37  -3.92  -3.10  -572.260728    3      1      
iter:  14  03:44:29  -4.05  -2.98  -572.240679    3      1      
iter:  15  03:48:22  -4.16  -3.30  -572.253227    3      1      
iter:  16  03:52:14  -4.45  -3.12  -572.242261    3      1      
iter:  17  03:56:05  -4.45  -3.17  -572.241187    2      1      
iter:  18  03:59:57  -4.72  -3.32  -572.242755    2      1      
iter:  19  04:03:50  -4.82  -3.25  -572.243440    2      1      
iter:  20  04:07:41  -5.18  -3.14  -572.238890    2      1      
iter:  21  04:11:34  -5.15  -3.35  -572.238672    3      1      
iter:  22  04:15:26  -4.77  -3.26  -572.248770    2      1      
iter:  23  04:19:18  -4.99  -3.24  -572.242420    2      1      
iter:  24  04:23:10  -4.96  -3.23  -572.240657    2      1      
iter:  25  04:27:02  -4.72  -3.41  -572.252038    2      1      
iter:  26  04:30:54  -4.90  -3.10  -572.236651    2      1      
iter:  27  04:34:47  -5.71  -3.55  -572.236659    2      1      
iter:  28  04:38:39  -5.81  -3.64  -572.236670    2      1      
iter:  29  04:42:30  -6.00  -3.50  -572.235559    2      1      
iter:  30  04:46:21  -5.93  -3.78  -572.236806    2      1      
iter:  31  04:50:12  -5.69  -3.64  -572.236974    2      1      
iter:  32  04:54:03  -4.98  -3.40  -572.255173    2      1      
iter:  33  04:57:55  -5.11  -3.08  -572.236028    3      1      
iter:  34  05:01:47  -5.33  -3.59  -572.236285    2      1      
iter:  35  05:05:39  -5.84  -3.77  -572.235969    2      1      
iter:  36  05:09:30  -6.42  -3.86  -572.235562    2      1      
iter:  37  05:13:21  -6.78  -4.04  -572.235728    2      1      
iter:  38  05:17:13  -6.09  -4.10  -572.236312    2      1      
iter:  39  05:21:05  -6.11  -3.49  -572.236071    2      1      
iter:  40  05:24:56  -6.25  -3.88  -572.235739    2      1      
iter:  41  05:28:49  -5.73  -4.06  -572.235665    2      1      
iter:  42  05:32:40  -5.87  -3.78  -572.235820    2      1      
iter:  43  05:36:31  -6.44  -4.04  -572.235439    2      1      
iter:  44  05:40:23  -6.46  -3.89  -572.236408    2      1      
iter:  45  05:44:14  -6.61  -3.83  -572.235317    2      1      
iter:  46  05:48:05  -7.40  -4.20  -572.235424    2      1      
iter:  47  05:51:57  -6.91  -4.16  -572.235243    2      1      
iter:  48  05:55:49  -6.58  -4.26  -572.235202    2      1      
iter:  49  05:59:39  -6.33  -4.04  -572.236042    2      1      
iter:  50  06:03:32  -6.50  -3.97  -572.235488    2      1      
iter:  51  06:07:23  -6.30  -3.84  -572.236312    2      1      
iter:  52  06:11:15  -6.71  -3.95  -572.235609    2      1      
iter:  53  06:15:06  -7.08  -4.22  -572.235367    2      1      
iter:  54  06:18:57  -7.69  -4.39  -572.235590    2      1      

Converged after 54 iterations.

Dipole moment: (-45.158500, -28.303404, 0.301685) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +369.607976
Potential:     -490.998160
External:        +0.000000
XC:            -478.113067
Entropy (-ST):   -3.007814
Local:          +28.771568
--------------------------
Free energy:   -573.739497
Extrapolated:  -572.235590

Fermi level: -5.72406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.75075    0.12585
  0   334     -5.72457    0.11139
  0   335     -5.71052    0.10360
  0   336     -5.68925    0.09196

  1   333     -5.77067    0.27309
  1   334     -5.75744    0.25898
  1   335     -5.74749    0.24814
  1   336     -5.72847    0.22712



Forces in eV/Ang:
  0 O    -0.00003    0.01774    1.66611
  1 Mn   -0.00005   -0.00243   -2.30635
  2 Mn    0.00002    0.00108    2.76673
  3 O    -0.92202   -0.00253   -1.01664
  4 O     0.92201   -0.00255   -1.01664
  5 O    -0.00005   -0.02446    0.39576
  6 O    -0.00001   -0.04844   -0.68718
  7 Mn    0.00002    0.16035    0.11638
  8 Mn    0.00013    0.13314    0.01081
  9 O    -0.02147   -0.02438    0.04711
 10 O     0.02139   -0.02436    0.04705
 11 O     0.00003    0.26568    0.27836
 12 O    -0.00016   -0.01241   -0.03975
 13 Mn   -0.00104   -0.08289   -0.00961
 14 Mn    0.00016    0.04659    0.01713
 15 O    -0.02276    0.00618   -0.01242
 16 O     0.02236    0.00632   -0.01228
 17 O    -0.00127   -0.00635   -0.22630
 18 O     0.00017   -0.01676   -0.10069
 19 Mn   -0.00394   -0.17024   -0.28242
 20 Mn    0.00525    0.37156    0.50982
 21 O     0.21505   -0.08641   -0.04581
 22 O    -0.22590   -0.10320   -0.05750
 23 O     0.00493   -0.00405    0.30762
 24 O    -0.00003   -0.00417    1.73865
 25 Mn    0.00014   -0.05333   -2.52143
 26 Mn    0.00001   -0.00182    2.78276
 27 O    -0.91764    0.00190   -1.01828
 28 O     0.91759    0.00190   -1.01826
 29 O    -0.00005    0.00309    0.35049
 30 O     0.00000    0.03173   -0.70148
 31 Mn    0.00003    0.01238    0.18219
 32 Mn    0.00009   -0.03737   -0.70357
 33 O     0.06197   -0.07676   -0.07085
 34 O    -0.06193   -0.07685   -0.07073
 35 O    -0.00008   -0.15734    0.14014
 36 O    -0.00022    0.01406   -0.05079
 37 Mn    0.00001   -0.08420    0.10359
 38 Mn    0.00041   -0.01047    0.12662
 39 O    -0.01703   -0.03160    0.04225
 40 O     0.01633   -0.03205    0.04238
 41 O    -0.00027    0.06659   -0.55930
 42 O     0.00066    0.10046    0.03470
 43 Mn   -0.00348    0.26051   -0.31760
 44 Mn   -0.00820   -0.15579   -6.93417
 45 O     0.73777   -0.60620   -0.55675
 46 O    -0.74262   -0.58350   -0.56524
 47 O     0.00106   -0.05043    0.02650
 48 O     0.00002   -0.01961    1.65010
 49 Mn   -0.00001    0.07343   -2.49814
 50 Mn   -0.00000    0.00017    2.74040
 51 O    -0.91449    0.00078   -1.01774
 52 O     0.91450    0.00078   -1.01773
 53 O     0.00007   -0.00620    0.41787
 54 O    -0.00000    0.01790   -0.61791
 55 Mn   -0.00013   -0.18647    0.14530
 56 Mn   -0.00017   -0.04628    0.06904
 57 O     0.05710    0.09528   -0.03447
 58 O    -0.05691    0.09538   -0.03442
 59 O    -0.00005   -0.04798    0.19808
 60 O     0.00042    0.04390   -0.04059
 61 Mn   -0.00005   -0.00198    0.09421
 62 Mn    0.00002    0.06358    0.02348
 63 O     0.06876    0.00873   -0.00208
 64 O    -0.06891    0.00888   -0.00197
 65 O     0.00078    0.18920   -0.00789
 66 O    -0.00006   -0.05734    0.00014
 67 Mn    0.00208    0.07075   -0.21377
 68 Mn   -0.00164   -0.28825    0.04362
 69 O     0.03854    0.02176    0.69395
 70 O    -0.04389    0.02983    0.69334
 71 O    -0.00019    0.01164    0.11706
 72 N    -0.01239   -0.75743    3.44976
 73 N     0.00433    1.06527    0.31778
 74 O    -0.02089   -0.28795   -0.33631
 75 O    -0.00859    0.97520    4.09971

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
                 N               
          OMn  O   MnO           
            O   NMn              
        OMn   O    O             
          O     Mn               
       Mn   OnO  OO    O         
        O Mn      Mn             
            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    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138175    3.758573   22.698650    ( 0.0000,  0.0000,  0.0000)
  73 N      3.115302    1.299392   22.862244    ( 0.0000,  0.0000,  0.0000)
  74 O      3.078123    0.987887   23.966297    ( 0.0000,  0.0000,  0.0000)
  75 O      3.145989    4.434240   23.664404    ( 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  08:40:45  -2.11   +inf  -573.959160    4      1      
iter:   2  08:44:36  -1.42  -2.06  -682.023945    36     1      
iter:   3  08:48:28  -1.59  -1.23  -579.754538    37     1      
iter:   4  08:52:20  -1.81  -1.78  -583.858901    38     1      
iter:   5  08:56:11  -2.28  -1.71  -572.823688    36     1      
iter:   6  09:00:02  -2.75  -2.42  -572.845738    3      1      
iter:   7  09:03:54  -2.50  -2.43  -574.819880    4      1      
iter:   8  09:07:45  -2.52  -1.94  -575.012139    4      1      
iter:   9  09:11:37  -2.60  -1.97  -572.807962    3      1      
iter:  10  09:15:29  -3.25  -2.44  -572.510532    3      1      
iter:  11  09:19:20  -3.36  -2.74  -572.921010    3      1      
iter:  12  09:23:12  -3.51  -2.32  -572.482690    3      1      
iter:  13  09:27:04  -3.79  -2.97  -572.593537    3      1      
iter:  14  09:30:55  -3.72  -2.57  -572.480094    3      1      
iter:  15  09:34:46  -3.94  -2.87  -572.441165    3      1      
iter:  16  09:38:38  -4.09  -3.10  -572.431047    2      1      
iter:  17  09:42:30  -4.30  -3.21  -572.477415    3      1      
iter:  18  09:46:21  -4.64  -2.78  -572.442614    3      1      
iter:  19  09:50:13  -4.42  -3.03  -572.449051    3      1      
iter:  20  09:54:04  -4.46  -3.06  -572.456878    3      1      
iter:  21  09:57:56  -4.68  -2.86  -572.435101    3      1      
iter:  22  10:01:48  -4.76  -3.19  -572.441912    3      1      
iter:  23  10:05:40  -3.78  -3.00  -572.679913    3      1      
iter:  24  10:09:32  -3.90  -2.47  -572.430266    3      1      
iter:  25  10:13:25  -4.32  -3.40  -572.438238    3      1      
iter:  26  10:17:17  -4.65  -3.08  -572.440894    2      1      
iter:  27  10:21:09  -4.82  -3.18  -572.435636    3      1      
iter:  28  10:25:01  -4.96  -3.12  -572.432129    2      1      
iter:  29  10:28:54  -4.38  -3.38  -572.439291    3      1      
iter:  30  10:32:45  -4.39  -3.09  -572.441353    3      1      
iter:  31  10:36:37  -4.66  -3.00  -572.433602    3      1      
iter:  32  10:40:28  -4.91  -3.34  -572.429941    3      1      
iter:  33  10:44:20  -4.86  -3.39  -572.434665    3      1      
iter:  34  10:48:12  -5.14  -3.19  -572.425095    3      1      
iter:  35  10:52:03  -5.14  -3.50  -572.428145    2      1      
iter:  36  10:55:55  -4.67  -3.31  -572.460233    2      1      
iter:  37  10:59:47  -4.64  -2.88  -572.428145    3      1      
iter:  38  11:03:39  -5.43  -3.50  -572.426436    2      1      
iter:  39  11:07:32  -5.96  -3.61  -572.425264    2      1      
iter:  40  11:11:24  -6.01  -3.54  -572.425021    2      1      
iter:  41  11:15:16  -6.20  -3.66  -572.425448    2      1      
iter:  42  11:19:07  -5.00  -3.69  -572.442655    2      1      
iter:  43  11:22:59  -5.06  -3.06  -572.426097    3      1      
iter:  44  11:26:50  -5.26  -3.49  -572.424576    2      1      
iter:  45  11:30:42  -5.71  -3.48  -572.426057    3      1      
iter:  46  11:34:36  -5.94  -3.68  -572.425256    2      1      
iter:  47  11:38:28  -6.27  -3.80  -572.425281    2      1      
iter:  48  11:42:21  -5.85  -3.64  -572.424190    2      1      
iter:  49  11:46:13  -4.98  -3.81  -572.444685    2      1      
iter:  50  11:50:06  -5.09  -3.06  -572.425589    3      1      
iter:  51  11:53:58  -5.56  -3.65  -572.425967    2      1      
iter:  52  11:57:51  -5.69  -3.49  -572.425424    2      1      
iter:  53  12:01:43  -5.94  -3.86  -572.424450    2      1      
iter:  54  12:05:34  -6.24  -4.11  -572.424068    2      1      
iter:  55  12:09:24  -6.24  -3.77  -572.424967    2      1      
iter:  56  12:13:15  -6.08  -4.01  -572.424133    2      1      
iter:  57  12:17:05  -6.56  -4.11  -572.424313    2      1      
iter:  58  12:20:55  -6.91  -4.13  -572.424151    2      1      
iter:  59  12:24:45  -6.53  -4.21  -572.424569    2      1      
iter:  60  12:28:35  -6.42  -4.03  -572.425358    2      1      
iter:  61  12:32:25  -6.50  -3.86  -572.424257    2      1      
iter:  62  12:36:15  -6.62  -4.10  -572.424415    2      1      
iter:  63  12:40:06  -6.77  -4.21  -572.424418    2      1      
iter:  64  12:43:56  -6.77  -4.30  -572.424273    2      1      
iter:  65  12:47:47  -7.14  -4.28  -572.424265    2      1      
iter:  66  12:51:37  -6.91  -4.50  -572.424946    2      1      
iter:  67  12:55:27  -7.01  -4.06  -572.424259    2      1      
iter:  68  12:59:17  -7.17  -4.33  -572.424300    2      1      
iter:  69  13:03:07  -7.58  -4.27  -572.424274    2      1      

Converged after 69 iterations.

Dipole moment: (-45.158887, -28.303731, 0.282214) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +365.562060
Potential:     -487.914912
External:        +0.000000
XC:            -477.331663
Entropy (-ST):   -3.006011
Local:          +28.763248
--------------------------
Free energy:   -573.927279
Extrapolated:  -572.424274

Fermi level: -5.74304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.76840    0.12513
  0   334     -5.74260    0.11087
  0   335     -5.72852    0.10306
  0   336     -5.70734    0.09149

  1   333     -5.78764    0.27097
  1   334     -5.77661    0.25919
  1   335     -5.76613    0.24777
  1   336     -5.74812    0.22787



Forces in eV/Ang:
  0 O    -0.00003    0.01814    1.66585
  1 Mn   -0.00005   -0.00148   -2.30288
  2 Mn    0.00002    0.00123    2.76732
  3 O    -0.92115   -0.00215   -1.01601
  4 O     0.92114   -0.00216   -1.01601
  5 O    -0.00005   -0.02462    0.39758
  6 O    -0.00001   -0.04852   -0.68397
  7 Mn    0.00002    0.16009    0.11672
  8 Mn    0.00013    0.13229    0.01110
  9 O    -0.02122   -0.02447    0.04782
 10 O     0.02115   -0.02446    0.04776
 11 O     0.00003    0.26534    0.27913
 12 O    -0.00013   -0.01166   -0.03636
 13 Mn   -0.00100   -0.08052   -0.01299
 14 Mn    0.00016    0.04764    0.01661
 15 O    -0.02308    0.00573   -0.01212
 16 O     0.02268    0.00587   -0.01199
 17 O    -0.00130   -0.01466   -0.23581
 18 O     0.00017   -0.01376   -0.10163
 19 Mn   -0.00389   -0.17087   -0.27059
 20 Mn    0.00528    0.35504    0.49770
 21 O     0.20990   -0.07705   -0.04313
 22 O    -0.22024   -0.09324   -0.05445
 23 O     0.00495   -0.00596    0.30213
 24 O    -0.00003   -0.00497    1.73862
 25 Mn    0.00014   -0.05395   -2.51911
 26 Mn    0.00001   -0.00234    2.78334
 27 O    -0.91673    0.00166   -1.01771
 28 O     0.91669    0.00167   -1.01769
 29 O    -0.00004    0.00266    0.35149
 30 O     0.00000    0.03167   -0.69825
 31 Mn    0.00004    0.01192    0.18233
 32 Mn    0.00008   -0.03666   -0.70287
 33 O     0.06200   -0.07730   -0.07020
 34 O    -0.06196   -0.07738   -0.07009
 35 O    -0.00007   -0.15721    0.14068
 36 O    -0.00021    0.01328   -0.04714
 37 Mn   -0.00003   -0.08911    0.10465
 38 Mn    0.00040   -0.01032    0.12618
 39 O    -0.01604   -0.03195    0.04211
 40 O     0.01537   -0.03238    0.04226
 41 O    -0.00024    0.06571   -0.53080
 42 O     0.00068    0.09946    0.03437
 43 Mn   -0.00371    0.26296   -0.31099
 44 Mn   -0.00645   -0.27466   -5.93198
 45 O     0.68571   -0.56303   -0.50613
 46 O    -0.69028   -0.54010   -0.51388
 47 O     0.00105   -0.05043    0.01349
 48 O     0.00002   -0.01922    1.65016
 49 Mn   -0.00001    0.07335   -2.49424
 50 Mn   -0.00000    0.00053    2.74089
 51 O    -0.91363    0.00060   -1.01718
 52 O     0.91364    0.00059   -1.01718
 53 O     0.00007   -0.00609    0.41971
 54 O    -0.00000    0.01800   -0.61420
 55 Mn   -0.00012   -0.18573    0.14550
 56 Mn   -0.00017   -0.04513    0.06989
 57 O     0.05718    0.09586   -0.03383
 58 O    -0.05699    0.09597   -0.03379
 59 O    -0.00005   -0.04785    0.19911
 60 O     0.00041    0.04306   -0.03851
 61 Mn   -0.00008    0.00589    0.09162
 62 Mn    0.00001    0.05979    0.02153
 63 O     0.06971    0.01085   -0.00204
 64 O    -0.06985    0.01098   -0.00194
 65 O     0.00075    0.18811   -0.00944
 66 O    -0.00006   -0.05793    0.00199
 67 Mn    0.00191    0.05763   -0.20979
 68 Mn   -0.00140   -0.28424    0.05070
 69 O     0.01096    0.00978    0.68792
 70 O    -0.01612    0.01732    0.68736
 71 O    -0.00017    0.01474    0.10832
 72 N    -0.00665   -0.09880    3.60711
 73 N    -0.00260    1.02274    0.45756
 74 O    -0.00741   -0.23750   -0.44174
 75 O     0.00165    0.33778    2.84672

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
                 N               
          OMn  O   MnO           
            O   NMn              
        OMn   O    O             
          O     Mn               
       Mn   OnO  OO    O         
        O Mn      Mn             
            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    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138115    3.751174   22.721470    ( 0.0000,  0.0000,  0.0000)
  73 N      3.115301    1.306533   22.870153    ( 0.0000,  0.0000,  0.0000)
  74 O      3.078315    0.985911   23.966096    ( 0.0000,  0.0000,  0.0000)
  75 O      3.146007    4.436707   23.683007    ( 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  14:06:43  -2.49   +inf  -574.417649    3      1      
iter:   2  14:10:34  -0.84  -2.04  -745.829465    3      1      
iter:   3  14:14:26  -1.87  -1.14  -597.487375    3      1      
iter:   4  14:18:18  -1.98  -1.52  -574.874254    4      1      
iter:   5  14:22:09  -2.32  -2.02  -573.242924    4      1      
iter:   6  14:26:01  -2.58  -2.28  -572.643926    3      1      
iter:   7  14:29:52  -2.61  -2.70  -572.886786    3      1      
iter:   8  14:33:44  -3.13  -2.47  -572.579699    3      1      
iter:   9  14:37:36  -3.36  -3.11  -572.580608    3      1      
iter:  10  14:41:27  -3.66  -3.02  -572.612626    3      1      
iter:  11  14:45:20  -3.81  -2.82  -572.601053    3      1      
iter:  12  14:49:12  -3.91  -2.86  -572.584079    2      1      
iter:  13  14:53:04  -4.20  -3.01  -572.568709    3      1      
iter:  14  14:56:56  -4.53  -3.24  -572.569328    2      1      
iter:  15  15:00:49  -4.71  -3.16  -572.567032    2      1      
iter:  16  15:04:40  -4.71  -3.38  -572.564745    2      1      
iter:  17  15:08:33  -4.96  -3.40  -572.565774    3      1      
iter:  18  15:12:25  -5.17  -3.29  -572.565486    3      1      
iter:  19  15:16:16  -4.62  -3.32  -572.584581    2      1      
iter:  20  15:20:07  -4.67  -3.03  -572.567526    2      1      
iter:  21  15:24:00  -5.08  -3.45  -572.564823    2      1      
iter:  22  15:27:52  -5.44  -3.30  -572.562811    2      1      
iter:  23  15:31:44  -5.62  -3.58  -572.563888    3      1      
iter:  24  15:35:36  -6.18  -3.48  -572.562497    2      1      
iter:  25  15:39:29  -5.52  -3.59  -572.563631    2      1      
iter:  26  15:43:21  -5.50  -3.62  -572.563018    2      1      
iter:  27  15:47:14  -4.64  -3.44  -572.638097    2      1      
iter:  28  15:51:06  -4.69  -2.75  -572.563907    2      1      
iter:  29  15:54:58  -4.82  -3.51  -572.566342    3      1      
iter:  30  15:58:51  -5.27  -3.23  -572.562300    3      1      
iter:  31  16:02:43  -5.86  -3.65  -572.562305    2      1      
iter:  32  16:06:35  -6.00  -3.61  -572.562716    2      1      
iter:  33  16:10:26  -5.25  -3.79  -572.572242    2      1      
iter:  34  16:14:18  -5.23  -3.23  -572.561934    2      1      
iter:  35  16:18:10  -5.64  -3.61  -572.562054    2      1      
iter:  36  16:22:02  -5.56  -3.72  -572.562238    2      1      
iter:  37  16:25:54  -5.88  -3.83  -572.562100    2      1      
iter:  38  16:29:45  -6.10  -4.01  -572.561344    2      1      
iter:  39  16:33:36  -6.47  -3.95  -572.561557    2      1      
iter:  40  16:37:28  -5.64  -4.00  -572.567801    2      1      
iter:  41  16:41:20  -5.76  -3.33  -572.561397    2      1      
iter:  42  16:45:12  -6.38  -4.20  -572.561618    2      1      
iter:  43  16:49:03  -6.74  -4.29  -572.561613    2      1      
iter:  44  16:52:55  -6.82  -4.31  -572.561645    2      1      
iter:  45  16:56:46  -7.32  -4.31  -572.561536    2      1      
iter:  46  17:00:38  -7.14  -4.56  -572.561463    2      1      
iter:  47  17:04:30  -6.89  -4.37  -572.562283    2      1      
iter:  48  17:08:23  -7.00  -4.01  -572.561551    2      1      
iter:  49  17:12:16  -7.23  -4.41  -572.561472    2      1      
iter:  50  17:16:08  -7.02  -4.36  -572.561554    2      1      
iter:  51  17:20:01  -7.14  -4.31  -572.561586    2      1      
iter:  52  17:23:54  -7.27  -4.56  -572.561690    2      1      
iter:  53  17:27:47  -7.32  -4.33  -572.561428    2      1      
iter:  54  17:31:39  -7.08  -4.29  -572.561765    2      1      
iter:  55  17:35:31  -7.16  -4.28  -572.561768    2      1      
iter:  56  17:39:22  -7.28  -4.38  -572.561560    2      1      
iter:  57  17:43:14  -7.13  -4.48  -572.561573    2      1      
iter:  58  17:47:05  -7.50  -4.49  -572.561598    2      1      

Converged after 58 iterations.

Dipole moment: (-45.158384, -28.312233, 0.298788) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +364.089489
Potential:     -486.832783
External:        +0.000000
XC:            -477.092209
Entropy (-ST):   -3.004600
Local:          +28.776205
--------------------------
Free energy:   -574.063899
Extrapolated:  -572.561598

Fermi level: -5.72704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.75232    0.12508
  0   334     -5.72618    0.11064
  0   335     -5.71257    0.10309
  0   336     -5.69100    0.09131

  1   333     -5.77055    0.26983
  1   334     -5.76051    0.25908
  1   335     -5.75013    0.24777
  1   336     -5.73129    0.22695



Forces in eV/Ang:
  0 O    -0.00003    0.01996    1.66400
  1 Mn   -0.00004   -0.00070   -2.30438
  2 Mn    0.00002    0.00313    2.76933
  3 O    -0.92293   -0.00181   -1.01727
  4 O     0.92293   -0.00182   -1.01727
  5 O    -0.00005   -0.02355    0.39693
  6 O    -0.00001   -0.04798   -0.68564
  7 Mn    0.00002    0.16032    0.11738
  8 Mn    0.00014    0.13427    0.00955
  9 O    -0.02044   -0.02415    0.04733
 10 O     0.02037   -0.02415    0.04728
 11 O     0.00002    0.26592    0.27866
 12 O    -0.00013   -0.00805   -0.03809
 13 Mn   -0.00099   -0.08043   -0.00459
 14 Mn    0.00016    0.04493    0.01276
 15 O    -0.02332    0.00590   -0.01243
 16 O     0.02294    0.00605   -0.01230
 17 O    -0.00130   -0.02022   -0.24234
 18 O     0.00018   -0.01141   -0.09806
 19 Mn   -0.00392   -0.17646   -0.28014
 20 Mn    0.00528    0.34595    0.46942
 21 O     0.20395   -0.06479   -0.03337
 22 O    -0.21385   -0.08032   -0.04432
 23 O     0.00505   -0.00699    0.31177
 24 O    -0.00003   -0.00536    1.73653
 25 Mn    0.00013   -0.05302   -2.52336
 26 Mn    0.00001   -0.00279    2.78581
 27 O    -0.91852    0.00271   -1.01894
 28 O     0.91848    0.00272   -1.01892
 29 O    -0.00004    0.00234    0.35151
 30 O     0.00000    0.03154   -0.70073
 31 Mn    0.00004    0.01285    0.18314
 32 Mn    0.00008   -0.03692   -0.70399
 33 O     0.06284   -0.07682   -0.07067
 34 O    -0.06282   -0.07690   -0.07057
 35 O    -0.00007   -0.15745    0.14014
 36 O    -0.00021    0.01247   -0.04659
 37 Mn   -0.00005   -0.09587    0.10435
 38 Mn    0.00039   -0.01044    0.12145
 39 O    -0.01630   -0.03129    0.04252
 40 O     0.01565   -0.03171    0.04267
 41 O    -0.00022    0.06572   -0.50573
 42 O     0.00069    0.09832    0.03860
 43 Mn   -0.00395    0.26532   -0.32667
 44 Mn   -0.00568   -0.41068   -5.17406
 45 O     0.63868   -0.52694   -0.44061
 46 O    -0.64290   -0.50397   -0.44783
 47 O     0.00106   -0.05145    0.01788
 48 O     0.00002   -0.02072    1.64853
 49 Mn   -0.00001    0.07181   -2.49754
 50 Mn   -0.00000   -0.00091    2.74269
 51 O    -0.91544   -0.00075   -1.01841
 52 O     0.91545   -0.00076   -1.01840
 53 O     0.00007   -0.00707    0.41860
 54 O    -0.00000    0.01759   -0.61551
 55 Mn   -0.00012   -0.18697    0.14620
 56 Mn   -0.00018   -0.04663    0.06897
 57 O     0.05797    0.09507   -0.03438
 58 O    -0.05779    0.09517   -0.03434
 59 O    -0.00005   -0.04812    0.19889
 60 O     0.00040    0.03957   -0.04154
 61 Mn   -0.00009    0.01798    0.08834
 62 Mn    0.00001    0.06277    0.01841
 63 O     0.06846    0.00966   -0.00159
 64 O    -0.06860    0.00979   -0.00148
 65 O     0.00074    0.18600   -0.01351
 66 O    -0.00007   -0.05884    0.00476
 67 Mn    0.00181    0.05330   -0.22721
 68 Mn   -0.00122   -0.28138    0.05196
 69 O    -0.01059   -0.00299    0.69434
 70 O     0.00551    0.00431    0.69377
 71 O    -0.00015    0.01732    0.11672
 72 N    -0.00461    0.12365    2.97322
 73 N     0.00442    1.13519    0.01682
 74 O    -0.01602   -0.36036    0.02300
 75 O     0.00246    0.24248    2.53799

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
                 N               
          OMn  O   MnO           
            O   NMn              
        OMn   O    O             
          O                      
       Mn   OnO MnO    O         
        O Mn      Mn             
            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    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.138065    3.744259   22.739784    ( 0.0000,  0.0000,  0.0000)
  73 N      3.115383    1.314581   22.875453    ( 0.0000,  0.0000,  0.0000)
  74 O      3.078489    0.982858   23.969946    ( 0.0000,  0.0000,  0.0000)
  75 O      3.146070    4.438951   23.701056    ( 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  21:09:45  -2.56   +inf  -572.883619    3      1      
iter:   2  21:13:37  -2.39  -2.49  -577.135855    38     1      
iter:   3  21:17:29  -2.47  -1.87  -575.099000    33     1      
iter:   4  21:21:21  -2.57  -1.99  -575.463289    3      1      
iter:   5  21:25:13  -3.10  -1.92  -572.908691    3      1      
iter:   6  21:29:05  -3.45  -2.57  -572.695387    3      1      
iter:   7  21:32:57  -3.42  -3.00  -572.880980    3      1      
iter:   8  21:36:49  -3.86  -2.50  -572.694766    2      1      
iter:   9  21:40:41  -4.09  -3.10  -572.715570    3      1      
iter:  10  21:44:33  -3.95  -2.81  -572.685668    3      1      
iter:  11  21:48:24  -4.28  -3.08  -572.687383    3      1      
iter:  12  21:52:16  -4.32  -2.98  -572.680104    3      1      
iter:  13  21:56:08  -4.40  -3.21  -572.678306    2      1      
iter:  14  21:59:59  -4.74  -3.17  -572.670500    3      1      
iter:  15  22:03:52  -5.17  -3.27  -572.667842    2      1      
iter:  16  22:07:45  -5.04  -3.29  -572.672475    3      1      
iter:  17  22:11:36  -4.94  -3.24  -572.668833    3      1      
iter:  18  22:15:28  -5.04  -3.42  -572.668168    2      1      
iter:  19  22:19:20  -5.29  -3.55  -572.666800    2      1      
iter:  20  22:23:12  -5.12  -3.52  -572.671336    2      1      
iter:  21  22:27:05  -5.20  -3.26  -572.667821    3      1      
iter:  22  22:30:57  -5.71  -3.30  -572.665943    2      1      
iter:  23  22:34:50  -5.30  -3.53  -572.671892    3      1      
iter:  24  22:38:42  -5.42  -3.36  -572.665213    2      1      
iter:  25  22:42:34  -5.67  -3.58  -572.665576    2      1      
iter:  26  22:46:26  -5.66  -3.52  -572.666213    2      1      
iter:  27  22:50:18  -4.61  -3.58  -572.734459    3      1      
iter:  28  22:54:09  -4.66  -2.72  -572.665447    3      1      
iter:  29  22:58:02  -5.18  -3.56  -572.665170    2      1      
iter:  30  23:01:55  -5.39  -3.65  -572.665320    2      1      
iter:  31  23:05:48  -5.82  -3.61  -572.665345    2      1      
iter:  32  23:09:41  -6.14  -3.83  -572.664624    2      1      
iter:  33  23:13:34  -5.41  -3.65  -572.672725    2      1      
iter:  34  23:17:27  -5.29  -3.25  -572.665378    3      1      
iter:  35  23:21:19  -5.63  -3.82  -572.665678    2      1      
iter:  36  23:25:11  -6.08  -3.54  -572.664616    2      1      
iter:  37  23:29:02  -6.11  -3.86  -572.664502    2      1      
iter:  38  23:32:54  -6.36  -3.67  -572.664762    2      1      
iter:  39  23:36:46  -6.04  -3.98  -572.664561    2      1      
iter:  40  23:40:37  -5.81  -3.81  -572.664633    2      1      
iter:  41  23:44:29  -5.10  -3.81  -572.682132    2      1      
iter:  42  23:48:22  -5.26  -3.03  -572.664581    3      1      
iter:  43  23:52:13  -5.75  -4.01  -572.665807    2      1      
iter:  44  23:56:05  -6.07  -3.75  -572.664151    2      1      
iter:  45  23:59:56  -6.59  -4.03  -572.664245    2      1      
iter:  46  00:03:48  -6.59  -4.11  -572.664253    2      1      
iter:  47  00:07:40  -6.23  -4.22  -572.665045    2      1      
iter:  48  00:11:31  -5.93  -3.81  -572.664180    2      1      
iter:  49  00:15:23  -6.39  -3.78  -572.664100    2      1      
iter:  50  00:19:15  -6.20  -4.09  -572.665429    2      1      
iter:  51  00:23:06  -6.37  -3.81  -572.664147    2      1      
iter:  52  00:26:58  -6.93  -4.32  -572.664174    2      1      
iter:  53  00:30:50  -7.43  -4.46  -572.664121    2      1      

Converged after 53 iterations.

Dipole moment: (-45.158405, -28.307123, 0.291974) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +361.945248
Potential:     -485.213053
External:        +0.000000
XC:            -476.660837
Entropy (-ST):   -3.004115
Local:          +28.766578
--------------------------
Free energy:   -574.166179
Extrapolated:  -572.664121

Fermi level: -5.73337

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.75761    0.12451
  0   334     -5.73158    0.11011
  0   335     -5.71812    0.10265
  0   336     -5.69655    0.09088

  1   333     -5.77503    0.26785
  1   334     -5.76745    0.25972
  1   335     -5.75604    0.24730
  1   336     -5.73836    0.22777



Forces in eV/Ang:
  0 O    -0.00003    0.01914    1.66483
  1 Mn   -0.00004   -0.00004   -2.30213
  2 Mn    0.00002    0.00281    2.76973
  3 O    -0.92275   -0.00150   -1.01710
  4 O     0.92275   -0.00151   -1.01710
  5 O    -0.00005   -0.02409    0.39733
  6 O    -0.00001   -0.04817   -0.68483
  7 Mn    0.00002    0.16034    0.11766
  8 Mn    0.00014    0.13409    0.00955
  9 O    -0.01995   -0.02411    0.04773
 10 O     0.01988   -0.02411    0.04768
 11 O     0.00002    0.26587    0.27954
 12 O    -0.00012   -0.00712   -0.03608
 13 Mn   -0.00096   -0.07797   -0.00422
 14 Mn    0.00015    0.04571    0.01373
 15 O    -0.02361    0.00583   -0.01084
 16 O     0.02323    0.00598   -0.01071
 17 O    -0.00124   -0.02593   -0.24709
 18 O     0.00018   -0.00805   -0.09791
 19 Mn   -0.00379   -0.17625   -0.26432
 20 Mn    0.00508    0.33278    0.45552
 21 O     0.19789   -0.05515   -0.02653
 22 O    -0.20736   -0.07015   -0.03717
 23 O     0.00503   -0.00824    0.30894
 24 O    -0.00003   -0.00572    1.73769
 25 Mn    0.00013   -0.05435   -2.51973
 26 Mn    0.00001   -0.00330    2.78563
 27 O    -0.91836    0.00216   -1.01875
 28 O     0.91832    0.00217   -1.01873
 29 O    -0.00004    0.00211    0.35192
 30 O     0.00000    0.03151   -0.69944
 31 Mn    0.00004    0.01254    0.18320
 32 Mn    0.00008   -0.03680   -0.70348
 33 O     0.06325   -0.07708   -0.07029
 34 O    -0.06322   -0.07715   -0.07018
 35 O    -0.00007   -0.15752    0.14085
 36 O    -0.00021    0.01188   -0.04354
 37 Mn   -0.00007   -0.09910    0.10649
 38 Mn    0.00039   -0.01067    0.12158
 39 O    -0.01576   -0.03183    0.04404
 40 O     0.01513   -0.03224    0.04419
 41 O    -0.00020    0.06571   -0.48265
 42 O     0.00070    0.09745    0.04011
 43 Mn   -0.00404    0.26235   -0.32050
 44 Mn   -0.00504   -0.50061   -4.58872
 45 O     0.60183   -0.49845   -0.38957
 46 O    -0.60577   -0.47528   -0.39635
 47 O     0.00105   -0.05127    0.01559
 48 O     0.00002   -0.01954    1.64959
 49 Mn   -0.00001    0.07264   -2.49312
 50 Mn   -0.00000   -0.00007    2.74302
 51 O    -0.91533   -0.00050   -1.01822
 52 O     0.91535   -0.00050   -1.01822
 53 O     0.00007   -0.00649    0.41891
 54 O    -0.00000    0.01775   -0.61437
 55 Mn   -0.00011   -0.18664    0.14628
 56 Mn   -0.00018   -0.04619    0.06933
 57 O     0.05834    0.09526   -0.03397
 58 O    -0.05817    0.09537   -0.03393
 59 O    -0.00004   -0.04803    0.19963
 60 O     0.00039    0.03820   -0.04007
 61 Mn   -0.00010    0.02359    0.08829
 62 Mn    0.00000    0.06116    0.01808
 63 O     0.06889    0.01063    0.00006
 64 O    -0.06902    0.01074    0.00017
 65 O     0.00074    0.18474   -0.01344
 66 O    -0.00008   -0.05848    0.00725
 67 Mn    0.00174    0.04652   -0.22584
 68 Mn   -0.00116   -0.27238    0.05597
 69 O    -0.02757   -0.01362    0.69741
 70 O     0.02253   -0.00653    0.69685
 71 O    -0.00016    0.02045    0.11384
 72 N    -0.00590    0.39074    2.80753
 73 N     0.00077    1.09096    0.19431
 74 O     0.00467   -0.29802   -0.15667
 75 O    -0.00438   -0.00326    1.96008

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
                 N               
          OMn  O   MnO           
            O   NMn              
        OMn   O    O             
          O                      
       Mn   OnO MnO    O         
        O Mn      Mn             
            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    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.137984    3.738529   22.756597    ( 0.0000,  0.0000,  0.0000)
  73 N      3.115452    1.322800   22.882591    ( 0.0000,  0.0000,  0.0000)
  74 O      3.078864    0.980135   23.972380    ( 0.0000,  0.0000,  0.0000)
  75 O      3.146054    4.440368   23.717503    ( 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  03:56:04  -2.58   +inf  -575.417186    4      1      
iter:   2  03:59:56  -0.66  -1.92  -810.678380    3      1      
iter:   3  04:03:48  -1.72  -1.07  -606.024610    4      1      
iter:   4  04:07:40  -1.53  -1.48  -574.551878    3      1      
iter:   5  04:11:32  -1.99  -2.06  -576.577066    36     1      
iter:   6  04:15:23  -2.52  -1.93  -573.270181    36     1      
iter:   7  04:19:15  -2.21  -2.32  -576.793829    4      1      
iter:   8  04:23:07  -2.78  -1.84  -573.132892    3      1      
iter:   9  04:26:58  -3.01  -2.37  -572.889849    3      1      
iter:  10  04:30:49  -3.16  -2.66  -572.973709    3      1      
iter:  11  04:34:41  -3.22  -2.59  -573.012039    3      1      
iter:  12  04:38:34  -3.61  -2.47  -572.762197    3      1      
iter:  13  04:42:26  -3.64  -3.24  -572.789295    3      1      
iter:  14  04:46:20  -3.87  -2.93  -572.782158    3      1      
iter:  15  04:50:11  -3.92  -2.92  -572.930323    3      1      
iter:  16  04:54:03  -4.20  -2.50  -572.754791    3      1      
iter:  17  04:57:55  -4.57  -3.21  -572.757612    3      1      
iter:  18  05:01:47  -4.99  -3.12  -572.755317    3      1      
iter:  19  05:05:39  -5.27  -3.21  -572.759337    2      1      
iter:  20  05:09:31  -5.19  -3.07  -572.762887    2      1      
iter:  21  05:13:23  -4.83  -3.06  -572.755789    2      1      
iter:  22  05:17:15  -4.65  -3.32  -572.753195    2      1      
iter:  23  05:21:06  -4.35  -3.31  -572.785121    3      1      
iter:  24  05:24:58  -4.50  -2.90  -572.755621    3      1      
iter:  25  05:28:50  -4.88  -3.19  -572.753365    2      1      
iter:  26  05:32:42  -5.36  -3.41  -572.752822    2      1      
iter:  27  05:36:33  -5.66  -3.28  -572.752240    2      1      
iter:  28  05:40:25  -5.19  -3.39  -572.753182    2      1      
iter:  29  05:44:18  -4.39  -3.28  -572.788203    3      1      
iter:  30  05:48:09  -4.40  -2.88  -572.752713    3      1      
iter:  31  05:52:01  -4.85  -3.33  -572.767161    2      1      
iter:  32  05:55:52  -5.10  -2.96  -572.752471    2      1      
iter:  33  05:59:44  -5.00  -3.39  -572.753907    3      1      
iter:  34  06:03:35  -5.28  -3.26  -572.752214    3      1      
iter:  35  06:07:27  -4.81  -3.33  -572.755572    3      1      
iter:  36  06:11:20  -4.96  -3.22  -572.751803    3      1      
iter:  37  06:15:12  -4.19  -3.36  -572.918082    2      1      
iter:  38  06:19:03  -4.22  -2.55  -572.754955    3      1      
iter:  39  06:22:55  -4.86  -3.20  -572.751910    2      1      
iter:  40  06:26:46  -4.76  -3.31  -572.755189    3      1      
iter:  41  06:30:38  -4.99  -3.18  -572.754594    2      1      
iter:  42  06:34:29  -5.23  -3.33  -572.753354    3      1      
iter:  43  06:38:20  -5.04  -3.30  -572.749371    2      1      
iter:  44  06:42:11  -4.93  -3.59  -572.753414    2      1      
iter:  45  06:46:02  -5.28  -3.41  -572.749411    2      1      
iter:  46  06:49:52  -5.70  -3.38  -572.747597    2      1      
iter:  47  06:53:42  -6.15  -3.71  -572.747587    2      1      
iter:  48  06:57:32  -6.48  -4.04  -572.747132    2      1      
iter:  49  07:01:22  -6.58  -4.09  -572.746979    2      1      
iter:  50  07:05:12  -6.91  -4.00  -572.747192    2      1      
iter:  51  07:09:03  -5.71  -4.15  -572.752778    2      1      
iter:  52  07:12:53  -5.95  -3.34  -572.747375    2      1      
iter:  53  07:16:43  -6.27  -4.33  -572.746905    2      1      
iter:  54  07:20:33  -6.60  -3.97  -572.747298    2      1      
iter:  55  07:24:23  -6.91  -4.14  -572.747251    2      1      
iter:  56  07:28:13  -7.15  -4.39  -572.747071    2      1      
iter:  57  07:32:03  -6.79  -4.36  -572.747648    2      1      
iter:  58  07:35:53  -6.87  -4.16  -572.747073    2      1      
iter:  59  07:39:43  -6.84  -4.31  -572.747577    2      1      
iter:  60  07:43:33  -7.07  -4.15  -572.747103    2      1      
iter:  61  07:47:23  -7.27  -4.64  -572.747174    2      1      
iter:  62  07:51:13  -7.37  -4.46  -572.747314    2      1      
iter:  63  07:55:03  -7.91  -4.72  -572.747207    2      1      

Converged after 63 iterations.

Dipole moment: (-45.158177, -28.308637, 0.295235) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +360.280830
Potential:     -483.937315
External:        +0.000000
XC:            -476.364414
Entropy (-ST):   -3.003350
Local:          +28.775367
--------------------------
Free energy:   -574.248882
Extrapolated:  -572.747207

Fermi level: -5.73024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.75434    0.12444
  0   334     -5.72822    0.10999
  0   335     -5.71502    0.10267
  0   336     -5.69310    0.09071

  1   333     -5.77124    0.26715
  1   334     -5.76379    0.25915
  1   335     -5.75287    0.24726
  1   336     -5.73494    0.22744



Forces in eV/Ang:
  0 O    -0.00003    0.01715    1.66291
  1 Mn   -0.00004   -0.00151   -2.30548
  2 Mn    0.00002    0.00023    2.76990
  3 O    -0.92167   -0.00253   -1.01718
  4 O     0.92167   -0.00254   -1.01718
  5 O    -0.00005   -0.02516    0.39879
  6 O    -0.00001   -0.04852   -0.68440
  7 Mn    0.00002    0.15970    0.11778
  8 Mn    0.00014    0.13310    0.00907
  9 O    -0.02029   -0.02437    0.04779
 10 O     0.02022   -0.02437    0.04774
 11 O     0.00002    0.26576    0.27982
 12 O    -0.00011   -0.00536   -0.03727
 13 Mn   -0.00095   -0.07599   -0.00126
 14 Mn    0.00015    0.04393    0.01097
 15 O    -0.02361    0.00581   -0.01151
 16 O     0.02325    0.00596   -0.01139
 17 O    -0.00121   -0.03163   -0.25177
 18 O     0.00019   -0.00643   -0.09621
 19 Mn   -0.00370   -0.17933   -0.26676
 20 Mn    0.00493    0.32452    0.43791
 21 O     0.19318   -0.04449   -0.01991
 22 O    -0.20224   -0.05892   -0.03030
 23 O     0.00505   -0.00861    0.31020
 24 O    -0.00002   -0.00423    1.73612
 25 Mn    0.00013   -0.05500   -2.51861
 26 Mn    0.00001   -0.00183    2.78570
 27 O    -0.91751    0.00144   -1.01896
 28 O     0.91747    0.00145   -1.01894
 29 O    -0.00004    0.00291    0.35274
 30 O    -0.00000    0.03174   -0.69829
 31 Mn    0.00004    0.01212    0.18312
 32 Mn    0.00008   -0.03596   -0.70384
 33 O     0.06271   -0.07754   -0.06991
 34 O    -0.06268   -0.07761   -0.06981
 35 O    -0.00007   -0.15758    0.14090
 36 O    -0.00020    0.01134   -0.04369
 37 Mn   -0.00007   -0.10465    0.10558
 38 Mn    0.00038   -0.01042    0.11774
 39 O    -0.01534   -0.03171    0.04404
 40 O     0.01473   -0.03211    0.04419
 41 O    -0.00018    0.06600   -0.46522
 42 O     0.00069    0.09665    0.04237
 43 Mn   -0.00412    0.26223   -0.32801
 44 Mn   -0.00459   -0.58491   -4.11557
 45 O     0.56849   -0.47543   -0.34818
 46 O    -0.57225   -0.45236   -0.35477
 47 O     0.00107   -0.05203    0.01337
 48 O     0.00002   -0.01910    1.64711
 49 Mn   -0.00002    0.07493   -2.49509
 50 Mn   -0.00000    0.00099    2.74356
 51 O    -0.91429    0.00126   -1.01834
 52 O     0.91430    0.00125   -1.01833
 53 O     0.00007   -0.00638    0.42061
 54 O    -0.00000    0.01782   -0.61494
 55 Mn   -0.00011   -0.18554    0.14634
 56 Mn   -0.00018   -0.04570    0.06917
 57 O     0.05788    0.09596   -0.03382
 58 O    -0.05771    0.09606   -0.03379
 59 O    -0.00004   -0.04792    0.20013
 60 O     0.00038    0.03616   -0.04173
 61 Mn   -0.00010    0.03181    0.08583
 62 Mn    0.00000    0.06297    0.01544
 63 O     0.06872    0.01065   -0.00013
 64 O    -0.06885    0.01075   -0.00002
 65 O     0.00074    0.18399   -0.01635
 66 O    -0.00009   -0.05927    0.00937
 67 Mn    0.00167    0.04375   -0.23510
 68 Mn   -0.00108   -0.26909    0.05662
 69 O    -0.04200   -0.02114    0.69967
 70 O     0.03705   -0.01426    0.69907
 71 O    -0.00017    0.02281    0.11598
 72 N    -0.00235    0.62260    2.63448
 73 N     0.04956    1.10912    0.09496
 74 O     0.00838   -0.31901   -0.05158
 75 O    -0.00819   -0.18651    1.60471

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                 
                                 
                                 
                                 
                                 
                                 
            O     O              
                 N               
          OMn  O   MnO           
            O   NMn              
        OMn   O    O             
          O                      
       Mn   OnO MnO    O         
        O Mn      Mn             
            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    1.428743   16.292909    ( 0.0000,  0.0000,  0.0000)
  13 Mn     3.138351    0.022685   17.441010    ( 0.0000,  0.0000,  0.0000)
  14 Mn    -0.000000    1.502232   17.615195    ( 0.0000,  0.0000,  0.0000)
  15 O      1.215344    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  16 O      5.061358    0.011761   17.548165    ( 0.0000,  0.0000,  0.0000)
  17 O      3.138351    1.420596   18.778274    ( 0.0000,  0.0000,  0.0000)
  18 O     -0.000000    1.478091   19.482121    ( 0.0000,  0.0000,  0.0000)
  19 Mn     0.000000   -0.085780   20.887237    ( 0.0000,  0.0000,  0.0000)
  20 Mn     3.138351    1.400747   20.516222    ( 0.0000,  0.0000,  0.0000)
  21 O      4.360683   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  22 O      1.916019   -0.038259   20.765434    ( 0.0000,  0.0000,  0.0000)
  23 O     -0.000000    1.393325   21.887039    ( 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    4.245517   16.211864    ( 0.0000,  0.0000,  0.0000)
  37 Mn     3.138351    2.983494   17.565036    ( 0.0000,  0.0000,  0.0000)
  38 Mn    -0.000000    4.181291   17.635976    ( 0.0000,  0.0000,  0.0000)
  39 O      1.307288    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  40 O      4.969414    2.857469   17.541801    ( 0.0000,  0.0000,  0.0000)
  41 O      3.138351    4.265578   18.877210    ( 0.0000,  0.0000,  0.0000)
  42 O     -0.000000    4.230434   19.453248    ( 0.0000,  0.0000,  0.0000)
  43 Mn    -0.000000    2.817152   20.839892    ( 0.0000,  0.0000,  0.0000)
  44 Mn     3.138351    4.289361   21.176945    ( 0.0000,  0.0000,  0.0000)
  45 O      4.306672    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  46 O      1.970030    2.851001   20.795854    ( 0.0000,  0.0000,  0.0000)
  47 O     -0.000000    4.291382   21.826594    ( 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    7.075365   16.308269    ( 0.0000,  0.0000,  0.0000)
  61 Mn     3.138351    5.491076   17.542149    ( 0.0000,  0.0000,  0.0000)
  62 Mn    -0.000000    7.062963   17.550948    ( 0.0000,  0.0000,  0.0000)
  63 O      1.239998    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  64 O      5.036704    5.653729   17.542554    ( 0.0000,  0.0000,  0.0000)
  65 O      3.138351    7.064617   18.697144    ( 0.0000,  0.0000,  0.0000)
  66 O     -0.000000    7.082580   19.495097    ( 0.0000,  0.0000,  0.0000)
  67 Mn    -0.000000    5.782956   20.854725    ( 0.0000,  0.0000,  0.0000)
  68 Mn     3.138351    7.126922   20.407802    ( 0.0000,  0.0000,  0.0000)
  69 O      4.322051    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  70 O      1.954651    5.733583   20.788858    ( 0.0000,  0.0000,  0.0000)
  71 O     -0.000000    7.100287   22.092599    ( 0.0000,  0.0000,  0.0000)
  72 N      3.137926    3.734955   22.775190    ( 0.0000,  0.0000,  0.0000)
  73 N      3.116000    1.331638   22.890690    ( 0.0000,  0.0000,  0.0000)
  74 O      3.079361    0.977315   23.974805    ( 0.0000,  0.0000,  0.0000)
  75 O      3.145976    4.439641   23.731464    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   6.276702   8.502363  32.553404
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:40:55  -2.77   +inf  -573.015985    3      1      
iter:   2  09:44:48  -2.15  -2.56  -599.886061    3      1      
iter:   3  09:48:41  -2.63  -1.49  -573.317963    3      1      
iter:   4  09:52:34  -3.09  -2.36  -572.861902    2      1      
iter:   5  09:56:26  -3.50  -2.91  -572.828582    3      1      
iter:   6  10:00:18  -3.76  -3.25  -572.849914    3      1      
iter:   7  10:04:10  -4.21  -3.04  -572.825518    3      1      
iter:   8  10:08:01  -4.38  -3.48  -572.825442    2      1      
iter:   9  10:11:52  -4.28  -3.46  -572.833067    2      1      
iter:  10  10:15:45  -4.59  -3.20  -572.827396    2      1      
iter:  11  10:19:36  -4.81  -3.35  -572.829824    3      1      
iter:  12  10:23:28  -5.11  -3.25  -572.823559    3      1      
iter:  13  10:27:20  -5.05  -3.57  -572.829338    2      1      
iter:  14  10:31:12  -5.27  -3.37  -572.823611    2      1      
iter:  15  10:35:04  -5.41  -3.54  -572.823808    2      1      
iter:  16  10:38:56  -5.44  -3.90  -572.823602    2      1      
iter:  17  10:42:49  -5.05  -3.50  -572.828550    3      1      
iter:  18  10:46:41  -5.14  -3.29  -572.823628    3      1      
iter:  19  10:50:33  -5.64  -3.76  -572.823965    2      1      
iter:  20  10:54:24  -5.83  -3.54  -572.824139    2      1      
iter:  21  10:58:16  -6.12  -3.85  -572.822676    2      1      
iter:  22  11:02:08  -6.44  -3.76  -572.823136    2      1      
iter:  23  11:06:00  -6.15  -4.07  -572.823680    2      1      
iter:  24  11:09:52  -5.57  -3.72  -572.825152    3      1      
iter:  25  11:13:43  -5.54  -3.48  -572.824041    3      1      
iter:  26  11:17:35  -5.78  -3.65  -572.822431    2      1      
iter:  27  11:21:27  -5.92  -3.87  -572.824701    2      1      
iter:  28  11:25:19  -6.17  -3.75  -572.822632    2      1      
iter:  29  11:29:11  -7.04  -4.02  -572.822624    2      1      
iter:  30  11:33:04  -6.60  -4.25  -572.822699    2      1      
iter:  31  11:36:55  -6.32  -4.10  -572.822974    2      1      
iter:  32  11:40:47  -6.11  -3.82  -572.823330    2      1      
iter:  33  11:44:38  -6.25  -4.06  -572.822804    2      1      
iter:  34  11:48:30  -5.97  -3.71  -572.824171    2      1      
iter:  35  11:52:22  -6.30  -3.68  -572.822660    2      1      
iter:  36  11:56:13  -7.01  -4.36  -572.822693    2      1      
iter:  37  12:00:03  -7.20  -4.42  -572.822847    2      1      
iter:  38  12:03:53  -7.32  -4.37  -572.822603    2      1      
iter:  39  12:07:43  -6.87  -4.44  -572.823147    2      1      
iter:  40  12:11:33  -6.82  -4.18  -572.822790    2      1      
iter:  41  12:15:23  -6.76  -3.95  -572.822969    2      1      
iter:  42  12:19:13  -6.97  -4.32  -572.822864    2      1      
iter:  43  12:23:03  -7.17  -4.27  -572.822625    2      1      
iter:  44  12:26:53  -7.65  -4.34  -572.822728    2      1      

Converged after 44 iterations.

Dipole moment: (-45.157687, -28.308477, 0.308976) |e|*Ang

Energy contributions relative to reference atoms: (reference = -861577.600250)

Kinetic:       +359.797659
Potential:     -483.634176
External:        +0.000000
XC:            -476.265210
Entropy (-ST):   -3.003077
Local:          +28.780537
--------------------------
Free energy:   -574.324267
Extrapolated:  -572.822728

Fermi level: -5.71586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -5.73974    0.12431
  0   334     -5.71332    0.10970
  0   335     -5.70027    0.10247
  0   336     -5.67823    0.09045

  1   333     -5.75556    0.26576
  1   334     -5.74944    0.25919
  1   335     -5.73828    0.24703
  1   336     -5.72090    0.22782


