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

User:   hao@node248.cluster
Date:   Thu Feb 10 12:05:21 2022
Arch:   x86_64
Pid:    105710
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: 108.50 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 O               
          OMn  N   Mn            
            O  ONMn  O           
        OMn   O    O             
          O                      
       Mn   On  MnO              
        O Mn  O   Mn   O         
            O   OMn  O           
        Mn       O               
          OMn  Mn  OnO           
            O   OMn              
        OMn  O     OO            
          O Mn  Mn               
       Mn   O O  OOn   O         
        O Mn    O  O             
            O    Mn  O           
        Mn       O               
          O    Mn  O             
                                 
                                 
                                 
                                 
                                 

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   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      3.138380    1.843806   22.839533    ( 0.0000,  0.0000,  0.0000)
  73 N      3.133714    1.144433   23.768657    ( 0.0000,  0.0000,  0.0000)
  74 O      3.126266    0.897826   24.932676    ( 0.0000,  0.0000,  0.0000)
  75 O      3.139871    4.350408   22.914390    ( 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  12:10:15  +0.81   +inf  -635.560166    3      1      
iter:   2  12:14:00  +0.12  -1.08  -711.986017    36     1      
iter:   3  12:17:45  -0.01  -1.05  -911.233325    34     1      
iter:   4  12:21:29  -0.30  -0.93  -880.031885    3      1      
iter:   5  12:25:14  -0.46  -0.92  -842.200647    34     1      
iter:   6  12:28:59  -0.71  -1.04  -683.979761    38     1      
iter:   7  12:32:44  -0.19  -1.25  -662.650751    37     1      
iter:   8  12:36:29  -0.99  -1.19  -592.166704    3      1      
iter:   9  12:40:14  -0.73  -1.35  -623.008900    36     1      
iter:  10  12:43:59  -1.47  -1.24  -602.770608    36     1      
iter:  11  12:47:44  -1.11  -1.31  -603.675026    37     1      
iter:  12  12:51:09  -0.33  -1.33  -654.194488    36     1      
iter:  13  12:54:33  -0.58  -1.25  -594.678409    39     1      
iter:  14  12:58:27  -1.04  -1.46  -599.843824    3      1      
iter:  15  13:02:22  -1.05  -1.38  -617.173890    3      1      
iter:  16  13:06:11  -1.49  -1.34  -574.884067    37     1      
iter:  17  13:09:56  -2.02  -1.61  -574.347890    4      1      
iter:  18  13:13:41  -2.29  -1.62  -575.661558    4      1      
iter:  19  13:17:25  -1.91  -1.61  -579.433345    37     1      
iter:  20  13:21:10  -1.87  -1.58  -577.628527    3      1      
iter:  21  13:24:56  -1.68  -1.65  -598.261669    3      1      
iter:  22  13:28:41  -1.94  -1.43  -574.801537    3      1      
iter:  23  13:32:27  -2.03  -1.80  -575.618505    3      1      
iter:  24  13:36:12  -2.25  -1.81  -576.047761    4      1      
iter:  25  13:39:59  -1.99  -1.76  -579.122257    37     1      
iter:  26  13:43:44  -2.16  -1.72  -574.719718    4      1      
iter:  27  13:47:13  -2.20  -1.85  -575.738802    3      1      
iter:  28  13:50:34  -1.99  -1.92  -576.841224    4      1      
iter:  29  13:54:16  -2.28  -1.81  -575.277093    3      1      
iter:  30  13:58:11  -2.11  -1.99  -584.079367    3      1      
iter:  31  14:02:06  -2.21  -1.71  -574.902001    4      1      
iter:  32  14:05:51  -2.30  -2.19  -575.200920    3      1      
iter:  33  14:09:36  -2.77  -2.10  -574.508226    4      1      
iter:  34  14:13:20  -2.92  -2.23  -574.686125    3      1      
iter:  35  14:17:05  -2.91  -2.24  -574.366622    4      1      
iter:  36  14:20:49  -3.27  -2.28  -574.274589    3      1      
iter:  37  14:24:34  -3.13  -2.34  -574.947839    3      1      
iter:  38  14:28:18  -3.03  -2.18  -574.697346    3      1      
iter:  39  14:31:46  -2.94  -2.21  -574.568074    3      1      
iter:  40  14:35:07  -3.25  -2.27  -574.250722    3      1      
iter:  41  14:38:55  -3.13  -2.43  -574.419319    3      1      
iter:  42  14:42:51  -3.56  -2.33  -574.160065    3      1      
iter:  43  14:46:47  -4.00  -2.51  -574.152737    3      1      
iter:  44  14:50:33  -4.18  -2.49  -574.153336    3      1      
iter:  45  14:54:18  -3.77  -2.52  -574.236606    3      1      
iter:  46  14:58:03  -3.67  -2.46  -574.237177    3      1      
iter:  47  15:01:48  -3.40  -2.47  -574.393010    4      1      
iter:  48  15:05:34  -3.26  -2.40  -574.238681    3      1      
iter:  49  15:09:19  -3.46  -2.49  -574.459054    3      1      
iter:  50  15:13:04  -3.75  -2.35  -574.131404    3      1      
iter:  51  15:16:45  -4.21  -2.64  -574.168574    2      1      
iter:  52  15:20:06  -4.31  -2.59  -574.124704    3      1      
iter:  53  15:23:27  -4.36  -2.67  -574.149025    2      1      
iter:  54  15:26:48  -3.77  -2.66  -574.230336    3      1      
iter:  55  15:30:08  -3.46  -2.57  -574.457173    3      1      
iter:  56  15:33:28  -3.52  -2.37  -574.186555    3      1      
iter:  57  15:36:49  -3.75  -2.63  -574.237896    3      1      
iter:  58  15:40:21  -3.88  -2.56  -574.181124    3      1      
iter:  59  15:44:13  -4.52  -2.62  -574.125680    3      1      
iter:  60  15:48:00  -4.81  -2.82  -574.136176    2      1      
iter:  61  15:51:40  -4.22  -2.79  -574.204081    3      1      
iter:  62  15:55:17  -4.08  -2.64  -574.149260    3      1      
iter:  63  15:58:55  -4.18  -2.78  -574.167765    2      1      
iter:  64  16:02:32  -3.53  -2.79  -574.712707    3      1      
iter:  65  16:06:10  -3.61  -2.25  -574.146151    2      1      
iter:  66  16:09:53  -4.32  -2.84  -574.126392    3      1      
iter:  67  16:13:32  -4.86  -2.96  -574.123455    3      1      
iter:  68  16:17:04  -5.09  -2.98  -574.126323    3      1      
iter:  69  16:20:21  -5.13  -2.98  -574.130109    2      1      
iter:  70  16:23:38  -4.04  -3.00  -574.385791    3      1      
iter:  71  16:26:59  -3.87  -2.45  -574.166908    3      1      
iter:  72  16:30:22  -4.07  -2.83  -574.143645    3      1      
iter:  73  16:33:45  -4.37  -2.90  -574.135456    3      1      
iter:  74  16:37:08  -4.76  -3.01  -574.125870    3      1      
iter:  75  16:40:32  -5.76  -3.10  -574.124270    1      1      
iter:  76  16:44:10  -5.15  -3.18  -574.136984    2      1      
iter:  77  16:47:50  -4.89  -2.97  -574.138075    2      1      
iter:  78  16:51:30  -4.52  -3.03  -574.143002    3      1      
iter:  79  16:55:11  -4.42  -3.01  -574.139143    3      1      
iter:  80  16:58:51  -4.48  -3.02  -574.136387    3      1      
iter:  81  17:02:31  -4.81  -3.10  -574.125473    2      1      
iter:  82  17:06:12  -5.45  -3.28  -574.127715    2      1      
iter:  83  17:09:52  -5.79  -3.25  -574.125318    2      1      
iter:  84  17:13:33  -5.55  -3.29  -574.127155    2      1      
iter:  85  17:17:14  -5.11  -3.30  -574.132582    3      1      
iter:  86  17:20:56  -4.98  -3.18  -574.130175    3      1      
iter:  87  17:24:37  -4.71  -3.31  -574.130727    2      1      
iter:  88  17:28:18  -4.92  -3.25  -574.139767    2      1      
iter:  89  17:31:59  -5.19  -3.02  -574.127154    2      1      
iter:  90  17:35:41  -5.76  -3.45  -574.126320    2      1      
iter:  91  17:39:22  -6.03  -3.47  -574.125776    2      1      
iter:  92  17:43:03  -6.49  -3.55  -574.126107    2      1      
iter:  93  17:46:45  -5.42  -3.53  -574.127951    2      1      
iter:  94  17:50:27  -5.12  -3.50  -574.142674    2      1      
iter:  95  17:54:08  -5.17  -3.09  -574.126564    2      1      
iter:  96  17:57:49  -5.40  -3.51  -574.127338    2      1      
iter:  97  18:01:28  -5.66  -3.49  -574.126477    3      1      
iter:  98  18:05:08  -6.48  -3.55  -574.125996    2      1      
iter:  99  18:08:48  -6.47  -3.71  -574.126406    2      1      
iter: 100  18:12:28  -6.06  -3.68  -574.126249    2      1      
iter: 101  18:16:09  -6.02  -3.51  -574.126898    2      1      
iter: 102  18:19:48  -5.73  -3.68  -574.127190    2      1      
iter: 103  18:23:28  -5.35  -3.59  -574.132358    3      1      
iter: 104  18:27:09  -5.51  -3.28  -574.126121    3      1      
iter: 105  18:30:48  -6.36  -3.76  -574.125918    2      1      
iter: 106  18:34:23  -6.67  -3.83  -574.126438    2      1      
iter: 107  18:37:59  -6.91  -3.84  -574.125983    2      1      
iter: 108  18:41:40  -6.53  -3.83  -574.126373    2      1      
iter: 109  18:45:20  -5.78  -3.86  -574.128598    3      1      
iter: 110  18:49:00  -5.66  -3.40  -574.127358    2      1      
iter: 111  18:52:41  -6.16  -3.63  -574.126749    2      1      
iter: 112  18:56:23  -6.31  -3.86  -574.125903    2      1      
iter: 113  19:00:04  -6.73  -3.87  -574.126418    2      1      
iter: 114  19:03:45  -7.40  -3.94  -574.126281    2      1      
iter: 115  19:07:27  -6.68  -3.99  -574.127152    2      1      
iter: 116  19:11:08  -6.14  -3.75  -574.126658    2      1      
iter: 117  19:14:50  -6.30  -3.65  -574.126101    2      1      
iter: 118  19:18:31  -6.31  -4.00  -574.126894    2      1      
iter: 119  19:22:13  -6.40  -3.90  -574.125996    2      1      
iter: 120  19:25:53  -7.02  -3.99  -574.126173    2      1      
iter: 121  19:29:34  -7.54  -4.12  -574.126069    2      1      

Converged after 121 iterations.

Dipole moment: (-45.154990, -28.638043, -0.088966) |e|*Ang

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

Kinetic:       +340.315176
Potential:     -468.108281
External:        +0.000000
XC:            -473.798396
Entropy (-ST):   -2.893010
Local:          +28.911937
--------------------------
Free energy:   -575.572574
Extrapolated:  -574.126069

Fermi level: -6.12000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.15625    0.13103
  0   334     -6.12054    0.11141
  0   335     -6.10852    0.10474
  0   336     -6.09671    0.09823

  1   333     -6.19666    0.30347
  1   334     -6.15576    0.26154
  1   335     -6.13454    0.23835
  1   336     -6.12360    0.22623



Forces in eV/Ang:
  0 O     0.00000    0.01634    1.67584
  1 Mn   -0.00001   -0.00338   -2.31751
  2 Mn    0.00000    0.00007    2.75754
  3 O    -0.92354   -0.00234   -1.01746
  4 O     0.92354   -0.00234   -1.01746
  5 O     0.00000   -0.02597    0.40561
  6 O    -0.00000   -0.04841   -0.68389
  7 Mn   -0.00000    0.15666    0.12165
  8 Mn    0.00000    0.14149    0.00555
  9 O    -0.01802   -0.02340    0.04767
 10 O     0.01802   -0.02340    0.04766
 11 O     0.00000    0.26515    0.28074
 12 O    -0.00001   -0.03128   -0.07313
 13 Mn   -0.00006    0.09750    0.04872
 14 Mn   -0.00001    0.03581   -0.00925
 15 O    -0.03479    0.00395   -0.00787
 16 O     0.03478    0.00395   -0.00787
 17 O    -0.00021   -0.12215   -0.17379
 18 O     0.00005    0.04020   -0.10088
 19 Mn   -0.00053   -0.05626    0.02170
 20 Mn    0.00199    0.36521    0.14553
 21 O    -0.00800    0.12686    0.07029
 22 O     0.00802    0.12702    0.07063
 23 O     0.00045    0.00164    0.03414
 24 O    -0.00000   -0.00532    1.74945
 25 Mn    0.00000   -0.05301   -2.52736
 26 Mn    0.00000   -0.00185    2.77496
 27 O    -0.92068    0.00105   -1.01950
 28 O     0.92068    0.00105   -1.01950
 29 O     0.00000    0.00413    0.35939
 30 O    -0.00000    0.03207   -0.70159
 31 Mn   -0.00000    0.01372    0.19113
 32 Mn   -0.00002   -0.03565   -0.72117
 33 O     0.06309   -0.07616   -0.07013
 34 O    -0.06308   -0.07616   -0.07013
 35 O    -0.00000   -0.15975    0.13767
 36 O    -0.00000    0.01632   -0.06140
 37 Mn    0.00012   -0.22969    0.10291
 38 Mn   -0.00002   -0.00322    0.09627
 39 O    -0.02130   -0.01313    0.05184
 40 O     0.02129   -0.01316    0.05184
 41 O    -0.00028   -0.01370   -0.10592
 42 O     0.00010    0.06974    0.01360
 43 Mn   -0.00130    0.33925    0.00189
 44 Mn    0.00735    0.26503    3.66273
 45 O     0.17462    0.13682   -0.13014
 46 O    -0.17466    0.13765   -0.12651
 47 O     0.00022   -0.06400   -0.19394
 48 O     0.00000   -0.01830    1.65798
 49 Mn    0.00000    0.07467   -2.50272
 50 Mn   -0.00000    0.00076    2.73331
 51 O    -0.91738    0.00169   -1.01860
 52 O     0.91738    0.00169   -1.01860
 53 O     0.00000   -0.00763    0.42940
 54 O     0.00000    0.01640   -0.61669
 55 Mn    0.00000   -0.18210    0.15132
 56 Mn   -0.00001   -0.04119    0.06673
 57 O     0.05532    0.09496   -0.03122
 58 O    -0.05531    0.09496   -0.03122
 59 O    -0.00000   -0.04672    0.19774
 60 O    -0.00001   -0.04244   -0.03652
 61 Mn    0.00012    0.13733    0.15153
 62 Mn   -0.00001    0.06067    0.01245
 63 O     0.06049   -0.00148    0.01457
 64 O    -0.06047   -0.00147    0.01458
 65 O    -0.00006    0.13738   -0.04018
 66 O     0.00004   -0.02800   -0.01727
 67 Mn   -0.00060   -0.19386    0.11136
 68 Mn    0.00072   -0.21326    0.04527
 69 O    -0.10202    0.02038    0.08916
 70 O     0.10186    0.01861    0.09133
 71 O     0.00014    0.00827   -0.05611
 72 N     0.00501   -2.64824    0.33851
 73 N    -0.00955    2.92052    0.40921
 74 O     0.01291   -1.31310    0.04755
 75 O    -0.00951   -0.15995   -4.15092

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   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      3.138403    1.843603   22.839863    ( 0.0000,  0.0000,  0.0000)
  73 N      3.133557    1.158611   23.764878    ( 0.0000,  0.0000,  0.0000)
  74 O      3.126030    0.892404   24.927050    ( 0.0000,  0.0000,  0.0000)
  75 O      3.139865    4.350038   22.899497    ( 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  19:42:48  -2.61   +inf  -575.851170    3      1      
iter:   2  19:46:29  -0.94  -2.10  -695.591131    35     1      
iter:   3  19:50:10  -1.89  -1.28  -588.023034    3      1      
iter:   4  19:53:51  -2.08  -1.70  -577.139613    34     1      
iter:   5  19:57:32  -2.21  -1.93  -574.690107    4      1      
iter:   6  20:01:13  -2.58  -2.39  -574.333028    3      1      
iter:   7  20:04:53  -3.05  -2.72  -574.256114    3      1      
iter:   8  20:08:32  -3.35  -3.02  -574.240865    3      1      
iter:   9  20:12:12  -3.57  -3.29  -574.240297    3      1      
iter:  10  20:15:52  -3.78  -3.19  -574.240728    2      1      
iter:  11  20:19:32  -4.10  -3.27  -574.283533    3      1      
iter:  12  20:23:12  -3.93  -2.77  -574.247258    3      1      
iter:  13  20:26:52  -4.02  -3.03  -574.244023    3      1      
iter:  14  20:30:32  -4.28  -3.15  -574.250583    3      1      
iter:  15  20:34:11  -4.41  -3.04  -574.238649    3      1      
iter:  16  20:37:51  -4.59  -3.26  -574.231778    2      1      
iter:  17  20:41:31  -4.58  -3.35  -574.234382    2      1      
iter:  18  20:45:11  -4.11  -3.28  -574.412641    3      1      
iter:  19  20:48:51  -4.11  -2.52  -574.230928    3      1      
iter:  20  20:52:31  -4.62  -3.54  -574.229780    3      1      
iter:  21  20:56:12  -5.02  -3.50  -574.229037    3      1      
iter:  22  20:59:52  -5.20  -3.63  -574.230445    2      1      
iter:  23  21:03:32  -5.67  -3.72  -574.228445    2      1      
iter:  24  21:07:14  -5.60  -3.84  -574.229186    2      1      
iter:  25  21:10:55  -5.48  -3.77  -574.229926    2      1      
iter:  26  21:14:35  -5.55  -3.44  -574.229149    2      1      
iter:  27  21:18:17  -5.53  -3.76  -574.230534    3      1      
iter:  28  21:21:56  -5.37  -3.52  -574.228004    2      1      
iter:  29  21:25:36  -5.57  -3.54  -574.229094    3      1      
iter:  30  21:29:15  -5.95  -3.81  -574.228412    2      1      
iter:  31  21:32:55  -6.03  -3.89  -574.229471    2      1      
iter:  32  21:36:34  -6.07  -3.66  -574.228204    2      1      
iter:  33  21:40:11  -6.08  -3.95  -574.228299    2      1      
iter:  34  21:43:45  -5.99  -3.75  -574.228840    2      1      
iter:  35  21:47:26  -5.79  -3.87  -574.227811    2      1      
iter:  36  21:51:07  -5.98  -3.72  -574.228123    2      1      
iter:  37  21:54:47  -6.08  -3.98  -574.227931    2      1      
iter:  38  21:58:29  -6.27  -3.72  -574.227832    2      1      
iter:  39  22:02:10  -6.55  -4.00  -574.228029    2      1      
iter:  40  22:05:50  -6.80  -4.04  -574.227618    2      1      
iter:  41  22:09:32  -6.29  -4.16  -574.228470    2      1      
iter:  42  22:13:12  -6.46  -3.99  -574.227670    2      1      
iter:  43  22:16:53  -6.41  -4.10  -574.228514    2      1      
iter:  44  22:20:33  -6.43  -3.88  -574.227995    2      1      
iter:  45  22:24:12  -6.59  -4.08  -574.227731    2      1      
iter:  46  22:27:53  -6.99  -3.96  -574.227785    2      1      
iter:  47  22:31:33  -6.95  -4.40  -574.227666    2      1      
iter:  48  22:35:14  -7.09  -4.24  -574.227857    2      1      
iter:  49  22:38:55  -6.90  -4.32  -574.227573    2      1      
iter:  50  22:42:36  -6.74  -4.03  -574.227713    2      1      
iter:  51  22:46:17  -6.54  -4.16  -574.228488    2      1      
iter:  52  22:50:02  -6.73  -3.85  -574.227777    2      1      
iter:  53  22:53:43  -6.95  -4.37  -574.227811    2      1      
iter:  54  22:57:24  -7.13  -4.28  -574.227654    2      1      
iter:  55  23:01:04  -7.24  -4.34  -574.227938    2      1      
iter:  56  23:04:45  -7.27  -4.35  -574.227802    2      1      
iter:  57  23:08:25  -6.71  -4.38  -574.227699    2      1      
iter:  58  23:12:05  -6.75  -3.85  -574.227719    2      1      
iter:  59  23:15:44  -6.92  -4.37  -574.227757    2      1      
iter:  60  23:19:24  -6.92  -4.29  -574.227885    2      1      
iter:  61  23:23:03  -7.17  -4.31  -574.227618    2      1      
iter:  62  23:26:43  -7.61  -4.40  -574.227674    2      1      

Converged after 62 iterations.

Dipole moment: (-45.154966, -28.637608, -0.083094) |e|*Ang

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

Kinetic:       +341.586341
Potential:     -468.895620
External:        +0.000000
XC:            -474.304668
Entropy (-ST):   -2.890979
Local:          +28.831763
--------------------------
Free energy:   -575.673163
Extrapolated:  -574.227674

Fermi level: -6.11457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.15087    0.13106
  0   334     -6.11556    0.11166
  0   335     -6.10326    0.10483
  0   336     -6.09195    0.09860

  1   333     -6.19117    0.30340
  1   334     -6.15025    0.26145
  1   335     -6.12877    0.23797
  1   336     -6.11826    0.22632



Forces in eV/Ang:
  0 O    -0.00000    0.01693    1.67763
  1 Mn   -0.00001   -0.00388   -2.32063
  2 Mn   -0.00000    0.00033    2.76028
  3 O    -0.92275   -0.00279   -1.01492
  4 O     0.92275   -0.00279   -1.01492
  5 O     0.00000   -0.02583    0.40317
  6 O    -0.00000   -0.04853   -0.68620
  7 Mn   -0.00000    0.15641    0.12128
  8 Mn    0.00000    0.14150    0.00559
  9 O    -0.01750   -0.02364    0.04721
 10 O     0.01749   -0.02364    0.04720
 11 O    -0.00000    0.26513    0.28091
 12 O    -0.00001   -0.03080   -0.07391
 13 Mn   -0.00006    0.09582    0.04893
 14 Mn   -0.00001    0.03507   -0.01025
 15 O    -0.03483    0.00382   -0.00847
 16 O     0.03483    0.00382   -0.00848
 17 O    -0.00023   -0.11957   -0.16532
 18 O     0.00005    0.03891   -0.09850
 19 Mn   -0.00055   -0.06185    0.00706
 20 Mn    0.00209    0.36468    0.10177
 21 O    -0.00831    0.13006    0.07210
 22 O     0.00833    0.13023    0.07247
 23 O     0.00045    0.00312    0.03834
 24 O    -0.00000   -0.00487    1.75062
 25 Mn    0.00000   -0.05172   -2.53182
 26 Mn    0.00000   -0.00127    2.77804
 27 O    -0.91973    0.00146   -1.01691
 28 O     0.91973    0.00146   -1.01691
 29 O     0.00000    0.00452    0.35754
 30 O    -0.00000    0.03231   -0.70428
 31 Mn   -0.00001    0.01407    0.19077
 32 Mn   -0.00002   -0.03533   -0.72093
 33 O     0.06363   -0.07586   -0.07072
 34 O    -0.06363   -0.07586   -0.07071
 35 O    -0.00000   -0.15974    0.13797
 36 O    -0.00001    0.01623   -0.06208
 37 Mn    0.00012   -0.22709    0.10052
 38 Mn   -0.00002   -0.00279    0.09655
 39 O    -0.02159   -0.01275    0.05136
 40 O     0.02158   -0.01278    0.05135
 41 O    -0.00028   -0.01254   -0.10961
 42 O     0.00010    0.06959    0.01580
 43 Mn   -0.00134    0.34222   -0.01234
 44 Mn    0.00727    0.26351    3.49524
 45 O     0.17962    0.13365   -0.14048
 46 O    -0.17962    0.13447   -0.13671
 47 O     0.00023   -0.06430   -0.18838
 48 O     0.00000   -0.01940    1.65980
 49 Mn    0.00000    0.07389   -2.50796
 50 Mn   -0.00000   -0.00006    2.73636
 51 O    -0.91639    0.00176   -1.01600
 52 O     0.91639    0.00176   -1.01600
 53 O     0.00001   -0.00818    0.42694
 54 O     0.00000    0.01635   -0.61933
 55 Mn   -0.00000   -0.18217    0.15100
 56 Mn   -0.00001   -0.04152    0.06636
 57 O     0.05590    0.09490   -0.03180
 58 O    -0.05590    0.09490   -0.03180
 59 O    -0.00001   -0.04680    0.19783
 60 O    -0.00001   -0.04213   -0.03732
 61 Mn    0.00013    0.13479    0.14946
 62 Mn   -0.00001    0.06097    0.01117
 63 O     0.06024   -0.00226    0.01396
 64 O    -0.06021   -0.00225    0.01398
 65 O    -0.00006    0.13584   -0.03989
 66 O     0.00004   -0.02773   -0.01757
 67 Mn   -0.00060   -0.18987    0.10461
 68 Mn    0.00074   -0.21626    0.03364
 69 O    -0.09623    0.02533    0.07656
 70 O     0.09608    0.02350    0.07877
 71 O     0.00014    0.00569   -0.05477
 72 N     0.00816   -2.04486   -0.37280
 73 N    -0.01189    2.20408    1.34092
 74 O     0.01577   -1.21287   -0.14954
 75 O    -0.00732   -0.10150   -3.91105

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   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      3.138451    1.845280   22.836200    ( 0.0000,  0.0000,  0.0000)
  73 N      3.133361    1.172572   23.766414    ( 0.0000,  0.0000,  0.0000)
  74 O      3.125774    0.886036   24.919327    ( 0.0000,  0.0000,  0.0000)
  75 O      3.139866    4.349807   22.881415    ( 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  02:54:08  -2.61   +inf  -574.593389    4      1      
iter:   2  02:57:49  -2.29  -2.55  -582.925283    35     1      
iter:   3  03:01:28  -2.38  -1.74  -579.830470    4      1      
iter:   4  03:05:09  -2.83  -1.80  -574.536560    4      1      
iter:   5  03:08:49  -3.09  -2.58  -574.587752    3      1      
iter:   6  03:12:28  -3.35  -2.51  -574.429862    3      1      
iter:   7  03:16:08  -3.81  -2.73  -574.381831    3      1      
iter:   8  03:19:48  -3.71  -2.92  -574.405155    3      1      
iter:   9  03:23:28  -4.23  -2.85  -574.343493    3      1      
iter:  10  03:27:08  -4.42  -3.43  -574.348559    3      1      
iter:  11  03:30:47  -4.56  -3.08  -574.345259    2      1      
iter:  12  03:34:27  -4.44  -3.29  -574.342981    2      1      
iter:  13  03:38:07  -4.35  -3.40  -574.345671    3      1      
iter:  14  03:41:47  -4.64  -3.18  -574.344382    3      1      
iter:  15  03:45:28  -4.50  -3.28  -574.343320    3      1      
iter:  16  03:49:09  -4.72  -3.29  -574.347695    2      1      
iter:  17  03:52:50  -4.83  -3.16  -574.338817    2      1      
iter:  18  03:56:30  -5.07  -3.29  -574.338136    2      1      
iter:  19  04:00:11  -5.40  -3.52  -574.337139    2      1      
iter:  20  04:03:52  -5.50  -3.73  -574.336195    2      1      
iter:  21  04:07:32  -5.17  -3.64  -574.338450    3      1      
iter:  22  04:11:13  -5.23  -3.46  -574.337693    3      1      
iter:  23  04:14:55  -5.23  -3.50  -574.337893    2      1      
iter:  24  04:18:31  -5.31  -3.55  -574.338754    2      1      
iter:  25  04:21:54  -5.38  -3.46  -574.334956    2      1      
iter:  26  04:25:17  -5.44  -3.60  -574.339815    2      1      
iter:  27  04:28:39  -5.45  -3.36  -574.335447    3      1      
iter:  28  04:32:02  -5.00  -3.65  -574.342867    3      1      
iter:  29  04:35:24  -5.03  -3.21  -574.337326    3      1      
iter:  30  04:38:47  -5.54  -3.61  -574.334836    2      1      
iter:  31  04:42:10  -5.93  -3.81  -574.336020    2      1      
iter:  32  04:45:28  -6.15  -3.70  -574.334572    2      1      
iter:  33  04:48:50  -6.50  -3.92  -574.334829    2      1      
iter:  34  04:52:13  -6.16  -3.95  -574.335376    2      1      
iter:  35  04:55:35  -5.56  -3.79  -574.336503    3      1      
iter:  36  04:58:57  -5.56  -3.46  -574.334770    3      1      
iter:  37  05:02:20  -5.82  -3.83  -574.334398    2      1      
iter:  38  05:05:47  -5.94  -3.73  -574.335714    2      1      
iter:  39  05:09:24  -6.31  -3.70  -574.334489    2      1      
iter:  40  05:13:02  -6.85  -4.07  -574.334228    2      1      
iter:  41  05:16:42  -6.55  -4.23  -574.334656    2      1      
iter:  42  05:20:21  -6.35  -3.84  -574.334359    2      1      
iter:  43  05:24:00  -6.22  -4.02  -574.334874    2      1      
iter:  44  05:27:39  -6.03  -3.88  -574.334071    2      1      
iter:  45  05:31:18  -6.07  -3.71  -574.334125    2      1      
iter:  46  05:34:57  -6.50  -4.07  -574.334409    2      1      
iter:  47  05:38:36  -6.88  -4.04  -574.334072    2      1      
iter:  48  05:42:16  -7.05  -4.29  -574.334268    2      1      
iter:  49  05:45:55  -6.84  -4.16  -574.334059    2      1      
iter:  50  05:49:36  -6.46  -4.21  -574.334966    2      1      
iter:  51  05:53:15  -6.32  -3.84  -574.334253    2      1      
iter:  52  05:56:54  -6.30  -4.07  -574.333891    2      1      
iter:  53  06:00:33  -6.52  -3.90  -574.334314    2      1      
iter:  54  06:04:12  -6.83  -4.10  -574.333992    2      1      
iter:  55  06:07:51  -7.16  -4.24  -574.333982    2      1      
iter:  56  06:11:30  -7.12  -4.41  -574.333851    2      1      
iter:  57  06:15:09  -7.05  -4.18  -574.334044    2      1      
iter:  58  06:18:48  -6.54  -4.31  -574.334683    2      1      
iter:  59  06:22:28  -6.57  -3.91  -574.333774    2      1      
iter:  60  06:26:07  -6.74  -4.11  -574.334107    2      1      
iter:  61  06:29:47  -6.92  -4.15  -574.334017    2      1      
iter:  62  06:33:27  -7.21  -4.41  -574.334124    2      1      
iter:  63  06:37:07  -7.66  -4.38  -574.334003    2      1      

Converged after 63 iterations.

Dipole moment: (-45.154486, -28.644570, -0.055130) |e|*Ang

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

Kinetic:       +343.057155
Potential:     -470.086232
External:        +0.000000
XC:            -474.698681
Entropy (-ST):   -2.888641
Local:          +28.838075
--------------------------
Free energy:   -575.778324
Extrapolated:  -574.334003

Fermi level: -6.08637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.12279    0.13112
  0   334     -6.08809    0.11207
  0   335     -6.07527    0.10495
  0   336     -6.06462    0.09907

  1   333     -6.16273    0.30316
  1   334     -6.12149    0.26084
  1   335     -6.10053    0.23793
  1   336     -6.09034    0.22663



Forces in eV/Ang:
  0 O     0.00000    0.01783    1.67542
  1 Mn   -0.00001   -0.00280   -2.32150
  2 Mn    0.00000    0.00136    2.76272
  3 O    -0.92248   -0.00194   -1.01493
  4 O     0.92248   -0.00194   -1.01493
  5 O    -0.00000   -0.02518    0.40462
  6 O    -0.00000   -0.04810   -0.68465
  7 Mn   -0.00000    0.15692    0.12139
  8 Mn    0.00001    0.14183    0.00457
  9 O    -0.01758   -0.02338    0.04687
 10 O     0.01758   -0.02338    0.04686
 11 O     0.00000    0.26536    0.27886
 12 O    -0.00001   -0.02935   -0.07771
 13 Mn   -0.00006    0.09440    0.05293
 14 Mn   -0.00001    0.03244   -0.01329
 15 O    -0.03439    0.00423   -0.00974
 16 O     0.03439    0.00422   -0.00974
 17 O    -0.00024   -0.11735   -0.15941
 18 O     0.00005    0.03888   -0.09458
 19 Mn   -0.00057   -0.06636   -0.00958
 20 Mn    0.00218    0.35779    0.08130
 21 O    -0.00965    0.13136    0.07380
 22 O     0.00968    0.13154    0.07421
 23 O     0.00047    0.00440    0.04688
 24 O    -0.00000   -0.00613    1.74856
 25 Mn    0.00001   -0.05181   -2.53358
 26 Mn    0.00000   -0.00234    2.78050
 27 O    -0.91949    0.00140   -1.01696
 28 O     0.91949    0.00140   -1.01696
 29 O     0.00000    0.00374    0.35932
 30 O    -0.00000    0.03197   -0.70274
 31 Mn   -0.00000    0.01404    0.19109
 32 Mn   -0.00002   -0.03567   -0.72231
 33 O     0.06364   -0.07589   -0.07097
 34 O    -0.06364   -0.07589   -0.07096
 35 O    -0.00000   -0.15989    0.13605
 36 O    -0.00001    0.01624   -0.06454
 37 Mn    0.00013   -0.22558    0.09661
 38 Mn   -0.00002   -0.00324    0.09363
 39 O    -0.02144   -0.01211    0.05067
 40 O     0.02144   -0.01214    0.05067
 41 O    -0.00028   -0.01137   -0.11465
 42 O     0.00011    0.06881    0.01926
 43 Mn   -0.00138    0.34366   -0.02667
 44 Mn    0.00717    0.25953    3.25416
 45 O     0.18781    0.13618   -0.16014
 46 O    -0.18777    0.13698   -0.15613
 47 O     0.00024   -0.06475   -0.18018
 48 O     0.00000   -0.01900    1.65781
 49 Mn    0.00000    0.07287   -2.50744
 50 Mn   -0.00000   -0.00003    2.73828
 51 O    -0.91614    0.00096   -1.01602
 52 O     0.91614    0.00096   -1.01602
 53 O     0.00000   -0.00802    0.42836
 54 O     0.00000    0.01624   -0.61704
 55 Mn    0.00000   -0.18259    0.15113
 56 Mn   -0.00001   -0.04169    0.06532
 57 O     0.05582    0.09469   -0.03189
 58 O    -0.05581    0.09469   -0.03189
 59 O    -0.00000   -0.04697    0.19586
 60 O    -0.00001   -0.04306   -0.04102
 61 Mn    0.00013    0.13457    0.14532
 62 Mn   -0.00001    0.06576    0.00961
 63 O     0.05935   -0.00468    0.01337
 64 O    -0.05933   -0.00467    0.01338
 65 O    -0.00006    0.13455   -0.03779
 66 O     0.00004   -0.02805   -0.01636
 67 Mn   -0.00061   -0.18485    0.09251
 68 Mn    0.00076   -0.21441    0.02695
 69 O    -0.09054    0.02926    0.06068
 70 O     0.09040    0.02736    0.06297
 71 O     0.00014    0.00361   -0.04819
 72 N     0.00802   -1.93062   -0.42597
 73 N    -0.00766    2.01850    1.22673
 74 O     0.01832   -1.17197    0.05081
 75 O     0.00305    0.00715   -3.65349

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   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      3.138504    1.846049   22.832545    ( 0.0000,  0.0000,  0.0000)
  73 N      3.133162    1.190057   23.766159    ( 0.0000,  0.0000,  0.0000)
  74 O      3.125487    0.878213   24.912175    ( 0.0000,  0.0000,  0.0000)
  75 O      3.139977    4.350524   22.860403    ( 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  08:40:38  -2.43   +inf  -578.373976    4      1      
iter:   2  08:44:19  -0.23  -1.88  -898.924445    34     1      
iter:   3  08:47:58  -1.59  -1.01  -659.025887    36     1      
iter:   4  08:51:38  -1.54  -1.37  -580.959163    3      1      
iter:   5  08:55:17  -1.69  -1.83  -575.494988    3      1      
iter:   6  08:58:58  -2.03  -2.19  -574.947642    4      1      
iter:   7  09:02:37  -2.02  -2.33  -577.777469    4      1      
iter:   8  09:06:17  -2.62  -1.89  -574.957798    3      1      
iter:   9  09:09:57  -2.88  -2.32  -574.603993    3      1      
iter:  10  09:13:37  -3.10  -2.57  -574.798998    3      1      
iter:  11  09:17:17  -3.24  -2.48  -574.497898    3      1      
iter:  12  09:20:57  -3.45  -3.00  -574.533780    3      1      
iter:  13  09:24:37  -3.83  -2.74  -574.462847    3      1      
iter:  14  09:28:17  -4.15  -3.22  -574.479554    2      1      
iter:  15  09:31:56  -4.28  -2.97  -574.461090    2      1      
iter:  16  09:35:36  -4.41  -3.32  -574.461201    2      1      
iter:  17  09:39:16  -4.45  -3.21  -574.474557    2      1      
iter:  18  09:42:56  -4.39  -3.00  -574.470895    3      1      
iter:  19  09:46:36  -4.45  -3.08  -574.469622    3      1      
iter:  20  09:50:15  -4.37  -3.06  -574.470706    3      1      
iter:  21  09:53:55  -4.53  -2.98  -574.465254    3      1      
iter:  22  09:57:35  -5.03  -3.11  -574.457885    2      1      
iter:  23  10:01:15  -5.60  -3.38  -574.456392    2      1      
iter:  24  10:04:54  -5.59  -3.38  -574.455102    2      1      
iter:  25  10:08:34  -5.42  -3.44  -574.456742    2      1      
iter:  26  10:12:14  -4.91  -3.33  -574.467862    2      1      
iter:  27  10:15:54  -4.43  -3.10  -574.480761    3      1      
iter:  28  10:19:34  -4.47  -2.92  -574.472398    2      1      
iter:  29  10:23:09  -4.72  -3.02  -574.454679    3      1      
iter:  30  10:26:45  -5.09  -3.34  -574.459839    2      1      
iter:  31  10:30:25  -5.47  -3.25  -574.455849    2      1      
iter:  32  10:34:05  -5.33  -3.28  -574.452694    3      1      
iter:  33  10:37:45  -4.82  -3.47  -574.452109    3      1      
iter:  34  10:41:25  -4.54  -3.37  -574.478235    2      1      
iter:  35  10:45:04  -4.73  -2.94  -574.455847    3      1      
iter:  36  10:48:44  -5.29  -3.33  -574.452903    2      1      
iter:  37  10:52:24  -5.75  -3.38  -574.450621    2      1      
iter:  38  10:56:04  -6.08  -3.61  -574.451876    2      1      
iter:  39  10:59:43  -5.89  -3.45  -574.450870    2      1      
iter:  40  11:03:24  -5.62  -3.52  -574.452283    2      1      
iter:  41  11:07:04  -4.77  -3.45  -574.467337    3      1      
iter:  42  11:10:43  -4.75  -3.01  -574.451698    3      1      
iter:  43  11:14:23  -5.17  -3.51  -574.451832    3      1      
iter:  44  11:18:03  -5.52  -3.40  -574.448822    3      1      
iter:  45  11:21:42  -6.23  -3.79  -574.448789    2      1      
iter:  46  11:25:22  -6.74  -3.82  -574.448554    2      1      
iter:  47  11:29:03  -6.06  -3.83  -574.449386    2      1      
iter:  48  11:32:42  -5.87  -3.66  -574.448473    2      1      
iter:  49  11:36:21  -4.90  -3.77  -574.478409    3      1      
iter:  50  11:40:02  -4.97  -2.88  -574.449829    3      1      
iter:  51  11:43:41  -5.37  -3.66  -574.448312    2      1      
iter:  52  11:47:21  -5.93  -3.73  -574.448234    2      1      
iter:  53  11:51:01  -6.60  -3.92  -574.448005    2      1      
iter:  54  11:54:40  -6.79  -4.04  -574.448096    2      1      
iter:  55  11:58:20  -6.37  -3.95  -574.448409    2      1      
iter:  56  12:02:00  -5.69  -3.81  -574.448705    2      1      
iter:  57  12:05:37  -5.78  -3.43  -574.448023    2      1      
iter:  58  12:09:11  -5.76  -4.00  -574.447892    2      1      
iter:  59  12:12:51  -6.12  -3.81  -574.447834    2      1      
iter:  60  12:16:31  -6.52  -3.97  -574.447569    2      1      
iter:  61  12:20:10  -7.03  -4.16  -574.447489    2      1      
iter:  62  12:23:50  -6.82  -4.39  -574.447152    2      1      
iter:  63  12:27:30  -6.93  -4.16  -574.447718    2      1      
iter:  64  12:31:10  -7.09  -4.15  -574.447428    2      1      
iter:  65  12:34:50  -6.96  -4.29  -574.447501    2      1      
iter:  66  12:38:30  -6.77  -4.21  -574.447497    2      1      
iter:  67  12:42:09  -6.91  -4.21  -574.447591    2      1      
iter:  68  12:45:49  -7.02  -4.22  -574.447637    2      1      
iter:  69  12:49:29  -6.88  -4.28  -574.447109    2      1      
iter:  70  12:53:08  -7.03  -4.22  -574.447430    2      1      
iter:  71  12:56:48  -7.32  -4.41  -574.447394    2      1      
iter:  72  13:00:28  -6.94  -4.42  -574.447591    2      1      
iter:  73  13:04:08  -6.99  -4.09  -574.447275    2      1      
iter:  74  13:07:47  -7.32  -4.37  -574.447306    2      1      
iter:  75  13:11:18  -7.17  -4.49  -574.447617    2      1      
iter:  76  13:14:58  -7.41  -4.38  -574.447347    2      1      

Converged after 76 iterations.

Dipole moment: (-45.153718, -28.652308, -0.033037) |e|*Ang

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

Kinetic:       +344.891872
Potential:     -471.573350
External:        +0.000000
XC:            -475.154671
Entropy (-ST):   -2.886393
Local:          +28.831998
--------------------------
Free energy:   -575.890544
Extrapolated:  -574.447347

Fermi level: -6.06377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.10007    0.13106
  0   334     -6.06579    0.11223
  0   335     -6.05244    0.10483
  0   336     -6.04200    0.09906

  1   333     -6.14016    0.30321
  1   334     -6.09898    0.26095
  1   335     -6.07809    0.23811
  1   336     -6.06778    0.22668



Forces in eV/Ang:
  0 O     0.00000    0.01780    1.67624
  1 Mn   -0.00001   -0.00342   -2.31681
  2 Mn    0.00000    0.00144    2.76251
  3 O    -0.92202   -0.00242   -1.01460
  4 O     0.92202   -0.00242   -1.01460
  5 O     0.00000   -0.02522    0.40570
  6 O    -0.00000   -0.04819   -0.68393
  7 Mn   -0.00000    0.15692    0.12152
  8 Mn    0.00001    0.14151    0.00527
  9 O    -0.01854   -0.02345    0.04716
 10 O     0.01853   -0.02345    0.04715
 11 O     0.00000    0.26525    0.27939
 12 O    -0.00001   -0.03085   -0.07749
 13 Mn   -0.00007    0.09576    0.05024
 14 Mn   -0.00001    0.03337   -0.01315
 15 O    -0.03426    0.00419   -0.00966
 16 O     0.03426    0.00419   -0.00967
 17 O    -0.00026   -0.11693   -0.14917
 18 O     0.00006    0.03959   -0.09252
 19 Mn   -0.00060   -0.07092   -0.01725
 20 Mn    0.00231    0.34717    0.04045
 21 O    -0.01152    0.13400    0.07840
 22 O     0.01156    0.13421    0.07887
 23 O     0.00051    0.00690    0.05720
 24 O    -0.00000   -0.00534    1.74909
 25 Mn    0.00001   -0.05103   -2.52897
 26 Mn    0.00000   -0.00183    2.78053
 27 O    -0.91897    0.00199   -1.01665
 28 O     0.91897    0.00199   -1.01665
 29 O     0.00000    0.00411    0.36005
 30 O    -0.00000    0.03207   -0.70266
 31 Mn   -0.00000    0.01399    0.19106
 32 Mn   -0.00002   -0.03567   -0.72240
 33 O     0.06274   -0.07599   -0.07054
 34 O    -0.06273   -0.07599   -0.07054
 35 O     0.00000   -0.15995    0.13659
 36 O    -0.00001    0.01610   -0.06455
 37 Mn    0.00014   -0.22230    0.09449
 38 Mn   -0.00003   -0.00318    0.09486
 39 O    -0.02128   -0.01230    0.05049
 40 O     0.02128   -0.01233    0.05049
 41 O    -0.00030   -0.01038   -0.12195
 42 O     0.00012    0.06819    0.02099
 43 Mn   -0.00147    0.34360   -0.03475
 44 Mn    0.00742    0.25768    2.91499
 45 O     0.19467    0.13090   -0.17027
 46 O    -0.19460    0.13182   -0.16587
 47 O     0.00026   -0.06582   -0.17086
 48 O     0.00000   -0.01980    1.65836
 49 Mn    0.00000    0.07275   -2.50432
 50 Mn   -0.00000   -0.00065    2.73832
 51 O    -0.91564    0.00083   -1.01573
 52 O     0.91564    0.00083   -1.01573
 53 O     0.00001   -0.00839    0.42971
 54 O     0.00000    0.01622   -0.61662
 55 Mn    0.00000   -0.18256    0.15121
 56 Mn   -0.00001   -0.04107    0.06567
 57 O     0.05490    0.09484   -0.03153
 58 O    -0.05489    0.09485   -0.03153
 59 O    -0.00000   -0.04687    0.19620
 60 O    -0.00001   -0.04160   -0.03978
 61 Mn    0.00014    0.13002    0.14316
 62 Mn   -0.00001    0.06456    0.00979
 63 O     0.05976   -0.00445    0.01317
 64 O    -0.05975   -0.00443    0.01318
 65 O    -0.00007    0.13416   -0.03204
 66 O     0.00005   -0.02761   -0.01523
 67 Mn   -0.00066   -0.18037    0.08705
 68 Mn    0.00082   -0.21122    0.01959
 69 O    -0.08337    0.03935    0.04797
 70 O     0.08324    0.03720    0.05053
 71 O     0.00015    0.00166   -0.03972
 72 N     0.00969   -1.56989   -0.81751
 73 N     0.01326    1.50406    1.60643
 74 O     0.01659   -1.06806    0.02237
 75 O    -0.00496   -0.03491   -3.25924

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   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      3.138574    1.848207   22.825835    ( 0.0000,  0.0000,  0.0000)
  73 N      3.133188    1.204111   23.769946    ( 0.0000,  0.0000,  0.0000)
  74 O      3.125194    0.870947   24.904710    ( 0.0000,  0.0000,  0.0000)
  75 O      3.139984    4.350509   22.841385    ( 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  14:06:35  -2.51   +inf  -575.752159    4      1      
iter:   2  14:10:15  -1.16  -2.16  -679.893293    36     1      
iter:   3  14:13:55  -1.89  -1.28  -579.001831    3      1      
iter:   4  14:17:35  -2.23  -1.92  -575.411752    38     1      
iter:   5  14:21:15  -2.41  -2.24  -575.301260    3      1      
iter:   6  14:24:54  -2.80  -2.24  -574.825766    3      1      
iter:   7  14:28:35  -3.26  -2.42  -574.596648    3      1      
iter:   8  14:32:14  -3.49  -2.85  -574.566515    3      1      
iter:   9  14:35:54  -3.43  -2.95  -574.620955    3      1      
iter:  10  14:39:34  -3.77  -2.78  -574.567217    3      1      
iter:  11  14:43:13  -3.49  -2.94  -575.146828    3      1      
iter:  12  14:46:53  -3.57  -2.31  -574.552197    3      1      
iter:  13  14:50:33  -4.05  -3.21  -574.551636    2      1      
iter:  14  14:54:12  -4.40  -3.17  -574.546465    2      1      
iter:  15  14:57:52  -4.61  -3.49  -574.544409    2      1      
iter:  16  15:01:31  -4.71  -3.50  -574.551500    3      1      
iter:  17  15:05:11  -4.80  -3.24  -574.544095    3      1      
iter:  18  15:08:51  -4.73  -3.45  -574.550779    3      1      
iter:  19  15:12:22  -4.76  -3.29  -574.556099    3      1      
iter:  20  15:16:02  -4.90  -3.11  -574.544129    2      1      
iter:  21  15:19:41  -5.18  -3.46  -574.545297    2      1      
iter:  22  15:23:21  -5.31  -3.51  -574.541942    2      1      
iter:  23  15:27:00  -5.69  -3.63  -574.543773    2      1      
iter:  24  15:30:40  -5.60  -3.56  -574.543667    2      1      
iter:  25  15:34:19  -5.41  -3.49  -574.543211    3      1      
iter:  26  15:37:59  -5.36  -3.47  -574.544433    2      1      
iter:  27  15:41:38  -5.46  -3.55  -574.542386    2      1      
iter:  28  15:45:18  -5.46  -3.54  -574.547001    2      1      
iter:  29  15:48:57  -5.64  -3.35  -574.541713    2      1      
iter:  30  15:52:37  -5.75  -3.65  -574.542106    3      1      
iter:  31  15:56:17  -5.83  -3.74  -574.543872    2      1      
iter:  32  15:59:56  -5.74  -3.48  -574.541257    2      1      
iter:  33  16:03:36  -5.93  -3.68  -574.541800    2      1      
iter:  34  16:07:15  -5.72  -3.74  -574.540721    2      1      
iter:  35  16:10:54  -5.70  -3.64  -574.542597    2      1      
iter:  36  16:14:34  -5.80  -3.63  -574.543538    2      1      
iter:  37  16:18:14  -5.78  -3.46  -574.540993    2      1      
iter:  38  16:21:54  -5.81  -3.66  -574.542198    2      1      
iter:  39  16:25:26  -6.16  -3.68  -574.541180    2      1      
iter:  40  16:29:08  -6.18  -3.78  -574.542188    2      1      
iter:  41  16:32:52  -5.90  -3.65  -574.540667    2      1      
iter:  42  16:36:34  -5.67  -3.73  -574.542133    3      1      
iter:  43  16:40:16  -5.70  -3.48  -574.542751    2      1      
iter:  44  16:43:58  -5.75  -3.53  -574.540398    2      1      
iter:  45  16:47:39  -6.07  -3.75  -574.540702    2      1      
iter:  46  16:51:22  -6.66  -3.95  -574.540168    2      1      
iter:  47  16:55:05  -6.31  -4.02  -574.540883    2      1      
iter:  48  16:58:46  -6.11  -3.92  -574.542453    2      1      
iter:  49  17:02:28  -5.99  -3.52  -574.540290    2      1      
iter:  50  17:06:10  -5.88  -3.69  -574.541234    2      1      
iter:  51  17:09:52  -5.96  -3.79  -574.540138    2      1      
iter:  52  17:13:35  -6.51  -3.92  -574.540456    2      1      
iter:  53  17:17:19  -6.55  -4.00  -574.540146    2      1      
iter:  54  17:21:00  -6.45  -3.94  -574.539952    2      1      
iter:  55  17:24:44  -6.39  -3.80  -574.540805    2      1      
iter:  56  17:28:27  -6.36  -3.81  -574.540020    2      1      
iter:  57  17:32:09  -6.12  -3.91  -574.540582    2      1      
iter:  58  17:35:53  -6.37  -3.99  -574.539922    2      1      
iter:  59  17:39:36  -6.40  -4.07  -574.540135    2      1      
iter:  60  17:43:17  -6.54  -4.05  -574.541032    2      1      
iter:  61  17:47:00  -6.63  -3.73  -574.539791    2      1      
iter:  62  17:50:42  -6.83  -4.10  -574.540067    2      1      
iter:  63  17:54:27  -6.62  -4.17  -574.539827    2      1      
iter:  64  17:58:09  -6.61  -4.07  -574.540124    2      1      
iter:  65  18:01:52  -6.48  -4.11  -574.540151    2      1      
iter:  66  18:05:34  -6.32  -3.92  -574.539794    2      1      
iter:  67  18:09:17  -6.43  -3.70  -574.540211    2      1      
iter:  68  18:13:01  -6.72  -4.03  -574.539824    2      1      
iter:  69  18:16:45  -6.92  -4.22  -574.539956    2      1      
iter:  70  18:20:29  -7.04  -4.31  -574.539765    2      1      
iter:  71  18:24:13  -6.85  -4.26  -574.539763    2      1      
iter:  72  18:27:58  -6.53  -4.16  -574.541129    2      1      
iter:  73  18:31:42  -6.51  -3.72  -574.539709    2      1      
iter:  74  18:35:26  -6.59  -4.04  -574.539882    2      1      
iter:  75  18:39:10  -6.88  -4.22  -574.539726    2      1      
iter:  76  18:42:54  -7.19  -4.26  -574.539827    2      1      
iter:  77  18:46:38  -7.38  -4.40  -574.539895    2      1      
iter:  78  18:50:23  -6.84  -4.21  -574.539468    2      1      
iter:  79  18:54:08  -6.78  -3.94  -574.539934    2      1      
iter:  80  18:57:52  -6.72  -4.19  -574.539786    2      1      
iter:  81  19:01:36  -6.87  -4.17  -574.539822    2      1      
iter:  82  19:05:21  -7.02  -4.35  -574.539696    2      1      
iter:  83  19:09:05  -7.41  -4.35  -574.539599    2      1      

Converged after 83 iterations.

Dipole moment: (-45.153031, -28.664759, 0.000860) |e|*Ang

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

Kinetic:       +346.080638
Potential:     -472.544825
External:        +0.000000
XC:            -475.465169
Entropy (-ST):   -2.884328
Local:          +28.831922
--------------------------
Free energy:   -575.981763
Extrapolated:  -574.539599

Fermi level: -6.02909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.06522    0.13097
  0   334     -6.03132    0.11235
  0   335     -6.01750    0.10468
  0   336     -6.00712    0.09895

  1   333     -6.10552    0.30323
  1   334     -6.06465    0.26132
  1   335     -6.04344    0.23814
  1   336     -6.03293    0.22649



Forces in eV/Ang:
  0 O     0.00000    0.01801    1.67370
  1 Mn   -0.00001   -0.00307   -2.31457
  2 Mn    0.00000    0.00156    2.76267
  3 O    -0.92045   -0.00204   -1.01491
  4 O     0.92045   -0.00204   -1.01491
  5 O    -0.00000   -0.02511    0.40492
  6 O    -0.00000   -0.04808   -0.68365
  7 Mn   -0.00000    0.15707    0.12141
  8 Mn    0.00001    0.14147    0.00621
  9 O    -0.01825   -0.02342    0.04775
 10 O     0.01825   -0.02342    0.04773
 11 O     0.00000    0.26511    0.28081
 12 O    -0.00001   -0.03275   -0.07529
 13 Mn   -0.00007    0.09819    0.04574
 14 Mn   -0.00001    0.03538   -0.01167
 15 O    -0.03477    0.00367   -0.00888
 16 O     0.03476    0.00367   -0.00888
 17 O    -0.00028   -0.11653   -0.14283
 18 O     0.00006    0.03971   -0.09151
 19 Mn   -0.00062   -0.07372   -0.02653
 20 Mn    0.00243    0.33261    0.02377
 21 O    -0.01183    0.13288    0.07988
 22 O     0.01190    0.13314    0.08041
 23 O     0.00054    0.00900    0.06490
 24 O    -0.00000   -0.00586    1.74657
 25 Mn    0.00001   -0.05107   -2.52746
 26 Mn    0.00000   -0.00219    2.78068
 27 O    -0.91735    0.00169   -1.01696
 28 O     0.91735    0.00169   -1.01696
 29 O     0.00000    0.00386    0.35908
 30 O    -0.00000    0.03193   -0.70204
 31 Mn   -0.00000    0.01409    0.19080
 32 Mn   -0.00002   -0.03576   -0.72203
 33 O     0.06301   -0.07584   -0.07009
 34 O    -0.06300   -0.07584   -0.07009
 35 O     0.00000   -0.15969    0.13815
 36 O    -0.00001    0.01625   -0.06266
 37 Mn    0.00014   -0.21876    0.09320
 38 Mn   -0.00003   -0.00259    0.09772
 39 O    -0.02201   -0.01248    0.05053
 40 O     0.02200   -0.01251    0.05053
 41 O    -0.00030   -0.00916   -0.12973
 42 O     0.00013    0.06842    0.02134
 43 Mn   -0.00154    0.34108   -0.04336
 44 Mn    0.00727    0.25107    2.56259
 45 O     0.20562    0.13374   -0.19147
 46 O    -0.20548    0.13460   -0.18675
 47 O     0.00027   -0.06614   -0.16221
 48 O     0.00000   -0.01950    1.65599
 49 Mn    0.00000    0.07242   -2.50195
 50 Mn   -0.00000   -0.00039    2.73831
 51 O    -0.91405    0.00078   -1.01601
 52 O     0.91405    0.00078   -1.01602
 53 O     0.00001   -0.00827    0.42897
 54 O     0.00000    0.01624   -0.61596
 55 Mn    0.00000   -0.18275    0.15110
 56 Mn   -0.00001   -0.04082    0.06627
 57 O     0.05521    0.09466   -0.03095
 58 O    -0.05520    0.09466   -0.03095
 59 O    -0.00000   -0.04690    0.19760
 60 O    -0.00001   -0.04006   -0.03652
 61 Mn    0.00015    0.12441    0.14156
 62 Mn   -0.00001    0.06041    0.01088
 63 O     0.06004   -0.00290    0.01328
 64 O    -0.06002   -0.00289    0.01329
 65 O    -0.00007    0.13279   -0.02709
 66 O     0.00005   -0.02764   -0.01554
 67 Mn   -0.00067   -0.17526    0.07807
 68 Mn    0.00085   -0.20298    0.00961
 69 O    -0.07709    0.04594    0.03306
 70 O     0.07696    0.04369    0.03572
 71 O     0.00015   -0.00050   -0.03222
 72 N     0.00826   -1.68647   -0.45963
 73 N     0.01894    1.55898    0.99255
 74 O     0.00935   -1.02382    0.28273
 75 O    -0.00928   -0.05856   -2.82018

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   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      3.138636    1.847323   22.823190    ( 0.0000,  0.0000,  0.0000)
  73 N      3.133266    1.220200   23.768091    ( 0.0000,  0.0000,  0.0000)
  74 O      3.124846    0.863433   24.900059    ( 0.0000,  0.0000,  0.0000)
  75 O      3.139916    4.349877   22.824444    ( 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  21:08:56  -2.56   +inf  -575.183400    4      1      
iter:   2  21:12:21  -1.94  -2.33  -592.125428    37     1      
iter:   3  21:15:46  -2.23  -1.65  -580.505440    38     1      
iter:   4  21:19:10  -2.73  -1.82  -574.672869    3      1      
iter:   5  21:22:33  -2.93  -2.95  -574.813468    3      1      
iter:   6  21:25:56  -3.38  -2.55  -574.694256    3      1      
iter:   7  21:29:18  -3.70  -2.77  -574.642281    3      1      
iter:   8  21:32:40  -3.83  -3.02  -574.635665    3      1      
iter:   9  21:36:04  -4.08  -3.06  -574.645312    3      1      
iter:  10  21:39:28  -4.36  -2.96  -574.634501    2      1      
iter:  11  21:42:51  -4.45  -2.97  -574.614635    2      1      
iter:  12  21:46:16  -4.53  -3.43  -574.626971    3      1      
iter:  13  21:49:39  -4.48  -3.13  -574.627722    3      1      
iter:  14  21:53:03  -4.59  -3.14  -574.620445    3      1      
iter:  15  21:56:27  -5.00  -3.23  -574.614635    3      1      
iter:  16  21:59:50  -4.89  -3.38  -574.624814    2      1      
iter:  17  22:03:13  -5.13  -3.14  -574.616173    2      1      
iter:  18  22:06:37  -5.02  -3.40  -574.613329    3      1      
iter:  19  22:10:00  -4.98  -3.38  -574.616651    3      1      
iter:  20  22:13:24  -4.76  -3.31  -574.621611    3      1      
iter:  21  22:16:48  -4.76  -3.18  -574.618923    3      1      
iter:  22  22:20:12  -5.08  -3.33  -574.612351    3      1      
iter:  23  22:23:35  -5.40  -3.48  -574.611480    2      1      
iter:  24  22:26:58  -5.71  -3.67  -574.612994    2      1      
iter:  25  22:30:22  -6.14  -3.57  -574.611214    2      1      
iter:  26  22:33:46  -5.76  -3.89  -574.614108    2      1      
iter:  27  22:37:10  -5.45  -3.42  -574.611785    2      1      
iter:  28  22:40:34  -5.42  -3.50  -574.613499    3      1      
iter:  29  22:43:57  -5.44  -3.56  -574.612481    2      1      
iter:  30  22:47:21  -5.42  -3.63  -574.610596    2      1      
iter:  31  22:50:46  -5.79  -3.60  -574.612352    2      1      
iter:  32  22:54:11  -6.14  -3.56  -574.610636    2      1      
iter:  33  22:57:36  -6.26  -3.90  -574.611290    2      1      
iter:  34  23:01:01  -6.19  -3.81  -574.610853    2      1      
iter:  35  23:04:27  -5.90  -3.74  -574.610864    2      1      
iter:  36  23:07:53  -5.62  -3.75  -574.612951    2      1      
iter:  37  23:11:17  -5.50  -3.59  -574.611943    3      1      
iter:  38  23:14:42  -5.66  -3.42  -574.611469    2      1      
iter:  39  23:18:07  -5.95  -3.67  -574.610196    2      1      
iter:  40  23:21:32  -6.26  -3.80  -574.610366    2      1      
iter:  41  23:24:57  -6.46  -4.01  -574.610408    2      1      
iter:  42  23:28:22  -6.34  -3.98  -574.609872    2      1      
iter:  43  23:31:46  -5.88  -3.94  -574.613637    2      1      
iter:  44  23:35:10  -5.69  -3.48  -574.611086    2      1      
iter:  45  23:38:34  -5.69  -3.60  -574.611499    2      1      
iter:  46  23:41:58  -5.88  -3.71  -574.610768    3      1      
iter:  47  23:45:22  -6.36  -3.79  -574.610128    2      1      
iter:  48  23:48:46  -7.03  -4.12  -574.610339    2      1      
iter:  49  23:52:10  -6.32  -4.08  -574.609739    2      1      
iter:  50  23:55:35  -6.20  -3.81  -574.611169    2      1      
iter:  51  23:58:59  -6.15  -3.72  -574.610135    2      1      
iter:  52  00:02:23  -5.96  -3.88  -574.610665    3      1      
iter:  53  00:05:47  -6.06  -3.71  -574.610462    2      1      
iter:  54  00:09:11  -6.61  -4.04  -574.609874    2      1      
iter:  55  00:12:34  -6.86  -4.29  -574.610452    2      1      
iter:  56  00:15:58  -6.96  -4.05  -574.609886    2      1      
iter:  57  00:19:22  -7.01  -4.15  -574.610065    2      1      
iter:  58  00:22:45  -6.54  -4.22  -574.610566    2      1      
iter:  59  00:26:07  -6.36  -3.82  -574.609779    2      1      
iter:  60  00:29:29  -6.55  -4.07  -574.610173    2      1      
iter:  61  00:32:52  -6.81  -4.27  -574.609696    2      1      
iter:  62  00:36:16  -6.86  -4.14  -574.610247    2      1      
iter:  63  00:39:40  -7.24  -4.09  -574.610003    2      1      
iter:  64  00:43:04  -7.08  -4.33  -574.609926    2      1      
iter:  65  00:46:28  -6.95  -4.16  -574.610186    2      1      
iter:  66  00:49:52  -6.85  -4.24  -574.609794    2      1      
iter:  67  00:53:15  -6.87  -4.30  -574.610255    2      1      
iter:  68  00:56:38  -6.60  -4.20  -574.609731    2      1      
iter:  69  01:00:02  -6.78  -3.94  -574.609817    2      1      
iter:  70  01:03:27  -7.07  -4.31  -574.610042    2      1      
iter:  71  01:06:51  -7.28  -4.18  -574.609741    2      1      
iter:  72  01:10:15  -7.20  -4.44  -574.609986    2      1      
iter:  73  01:13:39  -7.33  -4.50  -574.609777    2      1      
iter:  74  01:17:04  -6.75  -4.48  -574.610473    2      1      
iter:  75  01:20:28  -6.69  -3.98  -574.610035    2      1      
iter:  76  01:23:52  -6.72  -4.24  -574.609828    2      1      
iter:  77  01:27:16  -6.93  -3.93  -574.610003    2      1      
iter:  78  01:30:46  -7.29  -4.53  -574.609797    2      1      
iter:  79  01:34:11  -8.06  -4.60  -574.609868    2      1      

Converged after 79 iterations.

Dipole moment: (-45.152394, -28.671901, 0.008626) |e|*Ang

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

Kinetic:       +347.667587
Potential:     -473.817137
External:        +0.000000
XC:            -475.846169
Entropy (-ST):   -2.882302
Local:          +28.827001
--------------------------
Free energy:   -576.051019
Extrapolated:  -574.609868

Fermi level: -6.02157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.05760    0.13092
  0   334     -6.02436    0.11266
  0   335     -6.01001    0.10470
  0   336     -5.99992    0.09913

  1   333     -6.09788    0.30313
  1   334     -6.05711    0.26131
  1   335     -6.03574    0.23794
  1   336     -6.02546    0.22655



Forces in eV/Ang:
  0 O     0.00000    0.01845    1.67278
  1 Mn   -0.00001   -0.00286   -2.31792
  2 Mn    0.00000    0.00198    2.76318
  3 O    -0.92094   -0.00193   -1.01537
  4 O     0.92094   -0.00193   -1.01537
  5 O    -0.00000   -0.02467    0.40377
  6 O    -0.00000   -0.04818   -0.68419
  7 Mn   -0.00000    0.15710    0.12110
  8 Mn    0.00001    0.14187    0.00631
  9 O    -0.01821   -0.02336    0.04697
 10 O     0.01821   -0.02336    0.04695
 11 O     0.00000    0.26515    0.28017
 12 O    -0.00001   -0.03246   -0.07715
 13 Mn   -0.00007    0.09698    0.04841
 14 Mn   -0.00001    0.03398   -0.01289
 15 O    -0.03427    0.00372   -0.00913
 16 O     0.03426    0.00372   -0.00914
 17 O    -0.00029   -0.11546   -0.13693
 18 O     0.00006    0.03999   -0.09038
 19 Mn   -0.00062   -0.07822   -0.03124
 20 Mn    0.00254    0.32704   -0.01883
 21 O    -0.01340    0.13518    0.08531
 22 O     0.01348    0.13548    0.08589
 23 O     0.00057    0.01103    0.07354
 24 O    -0.00000   -0.00605    1.74544
 25 Mn    0.00001   -0.05067   -2.53153
 26 Mn    0.00000   -0.00243    2.78125
 27 O    -0.91783    0.00181   -1.01737
 28 O     0.91783    0.00181   -1.01737
 29 O     0.00000    0.00373    0.35826
 30 O    -0.00000    0.03205   -0.70274
 31 Mn   -0.00000    0.01413    0.19048
 32 Mn   -0.00002   -0.03596   -0.72218
 33 O     0.06315   -0.07568   -0.07079
 34 O    -0.06314   -0.07568   -0.07078
 35 O    -0.00000   -0.15983    0.13740
 36 O    -0.00001    0.01613   -0.06396
 37 Mn    0.00014   -0.21628    0.09062
 38 Mn   -0.00002   -0.00214    0.09702
 39 O    -0.02177   -0.01212    0.05089
 40 O     0.02176   -0.01215    0.05089
 41 O    -0.00030   -0.00818   -0.13659
 42 O     0.00013    0.06785    0.02201
 43 Mn   -0.00160    0.34186   -0.05001
 44 Mn    0.00681    0.24139    2.19154
 45 O     0.21221    0.12855   -0.19917
 46 O    -0.21198    0.12922   -0.19425
 47 O     0.00026   -0.06689   -0.15254
 48 O     0.00000   -0.01974    1.65513
 49 Mn    0.00000    0.07179   -2.50567
 50 Mn   -0.00000   -0.00058    2.73875
 51 O    -0.91455    0.00054   -1.01646
 52 O     0.91455    0.00054   -1.01646
 53 O     0.00001   -0.00859    0.42780
 54 O     0.00000    0.01624   -0.61642
 55 Mn    0.00000   -0.18279    0.15076
 56 Mn   -0.00001   -0.04111    0.06609
 57 O     0.05529    0.09445   -0.03160
 58 O    -0.05528    0.09445   -0.03160
 59 O    -0.00000   -0.04694    0.19697
 60 O    -0.00001   -0.03988   -0.03805
 61 Mn    0.00014    0.12230    0.13876
 62 Mn   -0.00001    0.06236    0.01062
 63 O     0.05986   -0.00377    0.01366
 64 O    -0.05984   -0.00376    0.01367
 65 O    -0.00007    0.13212   -0.02564
 66 O     0.00005   -0.02763   -0.01548
 67 Mn   -0.00064   -0.17161    0.07608
 68 Mn    0.00084   -0.20117    0.00121
 69 O    -0.07116    0.05426    0.02479
 70 O     0.07103    0.05205    0.02739
 71 O     0.00014   -0.00230   -0.02409
 72 N     0.01160   -1.17331   -1.02421
 73 N    -0.00200    0.77874    1.88475
 74 O    -0.01042   -0.83273    0.01151
 75 O    -0.00709   -0.02176   -2.41111

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   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      3.138739    1.850270   22.815659    ( 0.0000,  0.0000,  0.0000)
  73 N      3.133093    1.230444   23.774775    ( 0.0000,  0.0000,  0.0000)
  74 O      3.124284    0.857042   24.892811    ( 0.0000,  0.0000,  0.0000)
  75 O      3.139871    4.349481   22.809248    ( 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  03:55:15  -2.53   +inf  -574.844524    3      1      
iter:   2  03:58:40  -2.21  -2.60  -590.373025    3      1      
iter:   3  04:02:04  -2.54  -1.59  -575.408575    4      1      
iter:   4  04:05:29  -3.03  -2.31  -574.846152    3      1      
iter:   5  04:08:54  -3.38  -2.58  -574.730051    3      1      
iter:   6  04:12:17  -3.56  -2.80  -574.758992    3      1      
iter:   7  04:15:41  -3.84  -2.68  -574.715910    3      1      
iter:   8  04:19:05  -3.43  -2.93  -574.805619    3      1      
iter:   9  04:22:29  -3.87  -2.66  -574.686982    3      1      
iter:  10  04:25:53  -3.86  -3.13  -574.789262    3      1      
iter:  11  04:29:18  -3.91  -2.62  -574.673832    3      1      
iter:  12  04:32:44  -4.13  -3.33  -574.675656    3      1      
iter:  13  04:36:08  -4.23  -3.26  -574.677493    3      1      
iter:  14  04:39:33  -4.32  -3.12  -574.671324    3      1      
iter:  15  04:42:57  -4.62  -3.47  -574.675324    3      1      
iter:  16  04:46:22  -4.44  -3.26  -574.675112    3      1      
iter:  17  04:49:47  -4.73  -3.27  -574.670106    3      1      
iter:  18  04:53:11  -4.80  -3.35  -574.669599    3      1      
iter:  19  04:56:35  -4.81  -3.39  -574.674692    2      1      
iter:  20  04:59:59  -5.09  -3.28  -574.668168    2      1      
iter:  21  05:03:24  -5.13  -3.64  -574.670192    3      1      
iter:  22  05:06:43  -5.23  -3.40  -574.667694    3      1      
iter:  23  05:09:58  -5.35  -3.50  -574.670191    3      1      
iter:  24  05:13:14  -5.40  -3.48  -574.669783    2      1      
iter:  25  05:16:30  -5.41  -3.49  -574.667447    2      1      
iter:  26  05:19:45  -5.51  -3.50  -574.668298    2      1      
iter:  27  05:23:01  -5.54  -3.71  -574.671174    2      1      
iter:  28  05:26:16  -5.51  -3.39  -574.668877    3      1      
iter:  29  05:29:31  -5.62  -3.58  -574.667867    3      1      
iter:  30  05:32:45  -5.62  -3.58  -574.667152    2      1      
iter:  31  05:36:00  -5.83  -3.62  -574.668309    2      1      
iter:  32  05:39:15  -5.80  -3.69  -574.666792    2      1      
iter:  33  05:42:30  -5.70  -3.78  -574.668362    2      1      
iter:  34  05:45:46  -5.64  -3.47  -574.666561    3      1      
iter:  35  05:49:01  -5.84  -3.69  -574.667237    3      1      
iter:  36  05:52:17  -5.81  -3.72  -574.668238    2      1      
iter:  37  05:55:32  -6.11  -3.60  -574.666119    2      1      
iter:  38  05:58:49  -6.07  -3.95  -574.667065    2      1      
iter:  39  06:02:04  -6.01  -3.88  -574.668282    2      1      
iter:  40  06:05:19  -5.89  -3.60  -574.667068    3      1      
iter:  41  06:08:34  -6.04  -3.80  -574.666796    2      1      
iter:  42  06:11:50  -5.85  -3.79  -574.666582    2      1      
iter:  43  06:15:05  -6.16  -3.59  -574.666756    2      1      
iter:  44  06:18:21  -6.32  -4.04  -574.666252    2      1      
iter:  45  06:21:37  -6.36  -4.00  -574.666360    2      1      
iter:  46  06:24:52  -6.18  -3.80  -574.666370    2      1      
iter:  47  06:28:07  -6.33  -3.94  -574.666356    2      1      
iter:  48  06:31:23  -6.00  -3.95  -574.668385    2      1      
iter:  49  06:34:40  -6.23  -3.60  -574.665980    2      1      
iter:  50  06:37:56  -6.42  -4.10  -574.666369    2      1      
iter:  51  06:41:11  -6.60  -4.07  -574.666592    2      1      
iter:  52  06:44:27  -6.40  -3.95  -574.666262    2      1      
iter:  53  06:47:44  -6.59  -4.02  -574.666282    2      1      
iter:  54  06:51:00  -6.22  -4.06  -574.665962    2      1      
iter:  55  06:54:15  -6.39  -3.71  -574.666384    2      1      
iter:  56  06:57:30  -6.58  -4.18  -574.666164    2      1      
iter:  57  07:00:44  -6.77  -4.14  -574.666056    2      1      
iter:  58  07:03:58  -6.58  -4.13  -574.666388    2      1      
iter:  59  07:07:13  -6.74  -4.02  -574.666071    2      1      
iter:  60  07:10:29  -6.52  -4.18  -574.667090    2      1      
iter:  61  07:13:45  -6.62  -3.87  -574.665926    2      1      
iter:  62  07:17:01  -6.75  -4.24  -574.666088    2      1      
iter:  63  07:20:16  -6.96  -4.21  -574.666138    2      1      
iter:  64  07:23:31  -6.69  -4.26  -574.665999    2      1      
iter:  65  07:26:46  -6.82  -4.03  -574.666148    2      1      
iter:  66  07:30:02  -6.77  -4.22  -574.665711    2      1      
iter:  67  07:33:17  -6.85  -4.06  -574.666199    2      1      
iter:  68  07:36:32  -6.95  -4.32  -574.666125    2      1      
iter:  69  07:39:47  -7.15  -4.24  -574.666030    2      1      
iter:  70  07:43:02  -6.85  -4.40  -574.666405    2      1      
iter:  71  07:46:17  -6.89  -4.05  -574.665939    2      1      
iter:  72  07:49:32  -7.03  -4.25  -574.666313    2      1      
iter:  73  07:52:48  -7.05  -4.23  -574.665891    2      1      
iter:  74  07:56:03  -7.10  -4.38  -574.665955    2      1      
iter:  75  07:59:18  -7.35  -4.29  -574.665963    2      1      
iter:  76  08:02:33  -7.04  -4.50  -574.665863    2      1      
iter:  77  08:05:49  -7.02  -4.13  -574.666175    2      1      
iter:  78  08:09:05  -7.26  -4.24  -574.665866    2      1      
iter:  79  08:12:20  -7.22  -4.38  -574.666104    2      1      
iter:  80  08:15:35  -7.23  -4.46  -574.666097    2      1      
iter:  81  08:18:50  -7.47  -4.32  -574.666033    2      1      

Converged after 81 iterations.

Dipole moment: (-45.151793, -28.688777, 0.048694) |e|*Ang

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

Kinetic:       +348.283691
Potential:     -474.320417
External:        +0.000000
XC:            -476.021328
Entropy (-ST):   -2.880590
Local:          +28.832316
--------------------------
Free energy:   -576.106328
Extrapolated:  -574.666033

Fermi level: -5.98110

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.01706    0.13087
  0   334     -5.98458    0.11304
  0   335     -5.96963    0.10475
  0   336     -5.95970    0.09927

  1   333     -6.05728    0.30300
  1   334     -6.01657    0.26122
  1   335     -5.99543    0.23811
  1   336     -5.98518    0.22675



Forces in eV/Ang:
  0 O    -0.00000    0.01594    1.67138
  1 Mn   -0.00001   -0.00278   -2.31938
  2 Mn    0.00000   -0.00006    2.76425
  3 O    -0.92193   -0.00189   -1.01543
  4 O     0.92193   -0.00189   -1.01543
  5 O    -0.00000   -0.02586    0.40435
  6 O    -0.00000   -0.04842   -0.68469
  7 Mn   -0.00000    0.15741    0.12147
  8 Mn    0.00001    0.14128    0.00592
  9 O    -0.01810   -0.02316    0.04669
 10 O     0.01810   -0.02316    0.04668
 11 O     0.00000    0.26534    0.27896
 12 O    -0.00001   -0.03179   -0.08002
 13 Mn   -0.00007    0.09695    0.05340
 14 Mn   -0.00001    0.03235   -0.01387
 15 O    -0.03387    0.00429   -0.00930
 16 O     0.03386    0.00429   -0.00931
 17 O    -0.00032   -0.11341   -0.13451
 18 O     0.00006    0.04099   -0.08748
 19 Mn   -0.00066   -0.07930   -0.03593
 20 Mn    0.00267    0.31040   -0.02133
 21 O    -0.01354    0.13355    0.08700
 22 O     0.01364    0.13390    0.08764
 23 O     0.00062    0.01230    0.08265
 24 O    -0.00000   -0.00601    1.74471
 25 Mn    0.00001   -0.05286   -2.52763
 26 Mn    0.00000   -0.00252    2.78144
 27 O    -0.91884    0.00022   -1.01746
 28 O     0.91884    0.00022   -1.01746
 29 O     0.00000    0.00369    0.35922
 30 O    -0.00000    0.03201   -0.70176
 31 Mn   -0.00000    0.01340    0.19072
 32 Mn   -0.00002   -0.03635   -0.72264
 33 O     0.06321   -0.07607   -0.07076
 34 O    -0.06320   -0.07607   -0.07075
 35 O    -0.00000   -0.16009    0.13634
 36 O    -0.00001    0.01613   -0.06476
 37 Mn    0.00013   -0.21420    0.08823
 38 Mn   -0.00002   -0.00297    0.09612
 39 O    -0.02162   -0.01184    0.05112
 40 O     0.02161   -0.01186    0.05112
 41 O    -0.00030   -0.00769   -0.14158
 42 O     0.00014    0.06758    0.02527
 43 Mn   -0.00167    0.33840   -0.05356
 44 Mn    0.00643    0.23062    1.81658
 45 O     0.22338    0.13109   -0.21582
 46 O    -0.22304    0.13154   -0.21056
 47 O     0.00026   -0.06724   -0.14252
 48 O     0.00000   -0.01719    1.65376
 49 Mn    0.00000    0.07385   -2.50176
 50 Mn   -0.00000    0.00154    2.73977
 51 O    -0.91560    0.00209   -1.01658
 52 O     0.91559    0.00209   -1.01658
 53 O     0.00001   -0.00725    0.42830
 54 O     0.00000    0.01648   -0.61690
 55 Mn    0.00000   -0.18233    0.15095
 56 Mn   -0.00001   -0.04053    0.06569
 57 O     0.05529    0.09468   -0.03163
 58 O    -0.05528    0.09468   -0.03163
 59 O    -0.00000   -0.04697    0.19549
 60 O    -0.00001   -0.04067   -0.04048
 61 Mn    0.00014    0.12025    0.13561
 62 Mn   -0.00001    0.06663    0.01026
 63 O     0.05952   -0.00587    0.01384
 64 O    -0.05950   -0.00586    0.01385
 65 O    -0.00007    0.13029   -0.02187
 66 O     0.00006   -0.02768   -0.01411
 67 Mn   -0.00063   -0.16768    0.06847
 68 Mn    0.00085   -0.19149   -0.00458
 69 O    -0.06545    0.06067    0.01630
 70 O     0.06531    0.05847    0.01889
 71 O     0.00013   -0.00337   -0.01308
 72 N     0.00681   -1.62784   -0.06826
 73 N    -0.02581    1.25133    0.56533
 74 O    -0.03064   -0.88678    0.52769
 75 O    -0.00825    0.02147   -1.99154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O      3.138351    1.417061   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Mn     3.138351    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   2 Mn    -0.000000    1.417061   11.255340    ( 0.0000,  0.0000,  0.0000)
   3 O      1.255340    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   4 O      5.021362    0.000000   11.255340    ( 0.0000,  0.0000,  0.0000)
   5 O      3.138351    1.417061   12.510681    ( 0.0000,  0.0000,  0.0000)
   6 O     -0.000000    1.417061   13.138351    ( 0.0000,  0.0000,  0.0000)
   7 Mn     0.000000    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
   8 Mn     3.138351    1.417061   14.393691    ( 0.0000,  0.0000,  0.0000)
   9 O      4.393691    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  10 O      1.883011    0.000000   14.393691    ( 0.0000,  0.0000,  0.0000)
  11 O     -0.000000    1.417061   15.649032    ( 0.0000,  0.0000,  0.0000)
  12 O      3.138351    1.428743   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      3.138821    1.849094   22.815041    ( 0.0000,  0.0000,  0.0000)
  73 N      3.132614    1.244600   23.773252    ( 0.0000,  0.0000,  0.0000)
  74 O      3.123479    0.849587   24.889472    ( 0.0000,  0.0000,  0.0000)
  75 O      3.139816    4.349425   22.795479    ( 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  09:39:40  -2.64   +inf  -575.737463    4      1      
iter:   2  09:42:56  -1.27  -2.14  -688.562239    3      1      
iter:   3  09:46:11  -2.07  -1.22  -587.004797    4      1      
iter:   4  09:49:27  -2.05  -1.65  -574.956202    3      1      
iter:   5  09:52:42  -2.31  -2.55  -574.859448    3      1      
iter:   6  09:55:58  -2.80  -2.54  -574.899293    2      1      
iter:   7  09:59:14  -3.36  -2.55  -574.730630    3      1      
iter:   8  10:02:28  -3.38  -3.12  -574.793824    3      1      
iter:   9  10:05:44  -3.69  -2.69  -574.731252    3      1      
iter:  10  10:08:59  -3.87  -3.09  -574.738006    2      1      
iter:  11  10:12:15  -4.12  -2.92  -574.739251    2      1      
iter:  12  10:15:31  -4.38  -3.01  -574.717379    3      1      
iter:  13  10:18:46  -4.54  -3.33  -574.715668    2      1      
iter:  14  10:22:01  -4.34  -3.41  -574.747597    2      1      
iter:  15  10:25:16  -4.69  -2.92  -574.718021    2      1      
iter:  16  10:28:32  -4.80  -3.31  -574.721644    3      1      
iter:  17  10:31:47  -4.56  -3.22  -574.722363    2      1      
iter:  18  10:35:02  -4.74  -3.10  -574.715833    3      1      
iter:  19  10:38:16  -5.04  -3.35  -574.718031    2      1      
iter:  20  10:41:31  -4.92  -3.26  -574.717827    2      1      
iter:  21  10:44:45  -5.06  -3.22  -574.713933    2      1      
iter:  22  10:48:00  -5.30  -3.49  -574.713382    3      1      
iter:  23  10:51:16  -5.12  -3.44  -574.714934    2      1      
iter:  24  10:54:30  -4.82  -3.40  -574.718374    3      1      
iter:  25  10:57:44  -4.88  -3.20  -574.711619    3      1      
iter:  26  11:00:58  -5.02  -3.50  -574.716498    2      1      
iter:  27  11:04:13  -5.13  -3.29  -574.712023    2      1      
iter:  28  11:07:28  -5.46  -3.44  -574.711015    3      1      
iter:  29  11:10:44  -5.89  -3.79  -574.709903    2      1      
iter:  30  11:13:58  -6.17  -3.87  -574.709602    2      1      
iter:  31  11:17:14  -6.04  -3.91  -574.711286    2      1      
iter:  32  11:20:29  -5.96  -3.67  -574.710186    2      1      
iter:  33  11:23:43  -5.45  -3.60  -574.712368    3      1      
iter:  34  11:26:58  -5.51  -3.52  -574.711172    3      1      
iter:  35  11:30:14  -5.73  -3.57  -574.710606    2      1      
iter:  36  11:33:28  -6.21  -3.72  -574.710434    2      1      
iter:  37  11:36:42  -6.48  -3.80  -574.709446    2      1      
iter:  38  11:39:57  -6.75  -4.03  -574.710280    2      1      
iter:  39  11:43:12  -6.19  -3.78  -574.710150    2      1      
iter:  40  11:46:26  -5.74  -3.73  -574.710942    3      1      
iter:  41  11:49:41  -5.72  -3.58  -574.709604    3      1      
iter:  42  11:52:56  -5.95  -3.85  -574.709427    2      1      
iter:  43  11:56:10  -6.12  -3.95  -574.710667    2      1      
iter:  44  11:59:25  -6.63  -3.73  -574.709408    2      1      
iter:  45  12:02:39  -6.91  -4.14  -574.709522    2      1      
iter:  46  12:05:54  -6.53  -4.13  -574.710238    2      1      
iter:  47  12:09:08  -6.32  -3.74  -574.709752    2      1      
iter:  48  12:12:22  -6.33  -3.98  -574.709466    2      1      
iter:  49  12:15:37  -5.90  -4.00  -574.709693    2      1      
iter:  50  12:18:52  -6.08  -3.60  -574.709759    2      1      
iter:  51  12:22:07  -6.54  -4.01  -574.709644    2      1      
iter:  52  12:25:22  -6.71  -3.95  -574.709263    2      1      
iter:  53  12:28:36  -6.94  -4.17  -574.709231    2      1      
iter:  54  12:31:51  -7.20  -4.28  -574.709385    2      1      
iter:  55  12:35:07  -6.41  -4.26  -574.710345    2      1      
iter:  56  12:38:21  -6.35  -3.75  -574.709007    2      1      
iter:  57  12:41:36  -6.45  -4.07  -574.709052    2      1      
iter:  58  12:44:52  -6.54  -3.96  -574.709520    2      1      
iter:  59  12:48:07  -6.83  -4.01  -574.709296    2      1      
iter:  60  12:51:22  -7.62  -4.37  -574.709164    2      1      

Converged after 60 iterations.

Dipole moment: (-45.151463, -28.697968, 0.049455) |e|*Ang

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

Kinetic:       +349.888503
Potential:     -475.619144
External:        +0.000000
XC:            -476.360303
Entropy (-ST):   -2.879029
Local:          +28.821294
--------------------------
Free energy:   -576.148679
Extrapolated:  -574.709164

Fermi level: -5.98077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   333     -6.01671    0.13086
  0   334     -5.98464    0.11326
  0   335     -5.96920    0.10469
  0   336     -5.95965    0.09942

  1   333     -6.05698    0.30302
  1   334     -6.01639    0.26139
  1   335     -5.99508    0.23809
  1   336     -5.98485    0.22675


