
******************************** Grid ********************************
Simulation Box:
  Type = parallelepiped
  Lengths [A] = (   1.435,   1.435,   1.435)
  Octopus will run in 3 dimension(s).
  Octopus will treat the system as periodic in 3 dimension(s).

  Lattice Vectors [A]
    2.870000    0.000000    0.000000
    0.000000    2.870000    0.000000
    0.000000    0.000000    2.870000
  Cell volume =            23.6399 [A^3]
  Reciprocal-Lattice Vectors [A^-1]
    2.189263    0.000000    0.000000
    0.000000    2.189263    0.000000
    0.000000    0.000000    2.189263
Main mesh:
  Spacing [A] = ( 0.205, 0.205, 0.205)    volume/point [A^3] =      0.00862
  # inner mesh =       2744
  # total mesh =       8184
  Grid Cutoff [eV] =   894.777219    Grid Cutoff [Ry] =    65.764918
**********************************************************************


********************** Brillouin zone sampling ***********************
Dimensions of the k-point grid      =  4  4  4
Total number of k-points            = 64
Number of symmetry-reduced k-points = 10

List of k-points:
      ik         k_x         k_y         k_z      Weight
---------------------------------------------------------
       1      0.0000      0.0000      0.0000      0.0156
       2      0.0000      0.0000      0.2500      0.0938
       3      0.0000      0.2500      0.2500      0.1875
       4      0.2500      0.2500      0.2500      0.1250
       5      0.0000      0.0000      0.5000      0.0469
       6      0.0000      0.2500     -0.5000      0.1875
       7      0.2500      0.2500     -0.5000      0.1875
       8      0.0000      0.5000      0.5000      0.0469
       9      0.2500      0.5000      0.5000      0.0938
      10      0.5000      0.5000      0.5000      0.0156

**********************************************************************



**************************** Theory Level ****************************
Input: [TheoryLevel = dft]

Exchange-correlation:
  Exchange
    Slater exchange (LDA)
    [1] PAM Dirac, Proceedings of the Cambridge Philosophical Society 26, 376 (1930)
    [2] F Bloch, Zeitschrift fuer Physik 57, 545 (1929)
  Correlation
    Perdew & Zunger (Modified) (LDA)
    [1] Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)
    [2] Modified to improve the matching between the low- and high-rs parts

Input: [SICCorrection = sic_none]
**********************************************************************

SCF converged in   21 iterations

Some of the states are not fully converged!
Eigenvalues [eV]
 #st  Spin   Eigenvalue      Occupation
#k =   1, k = (  0.000000,  0.000000,  0.000000)
   1   up   -82.589907       1.000000
   1   dn   -80.382580       1.000000
   2   up   -82.465895       1.000000
   2   dn   -80.252233       1.000000
   3   up   -48.924499       1.000000
   3   dn   -46.471333       1.000000
   4   up   -48.781128       1.000000
   4   dn   -46.381078       1.000000
   5   up   -48.693835       1.000000
   5   dn   -46.323399       1.000000
   6   up   -48.647830       1.000000
   6   dn   -46.169662       1.000000
   7   up   -48.502936       1.000000
   7   dn   -46.079109       1.000000
   8   up   -48.415336       1.000000
   8   dn   -46.022335       1.000000
   9   up    -3.991732       1.000000
   9   dn    -3.604684       1.000000
  10   up    -0.533993       1.000000
  10   dn     1.333115       1.000000
  11   up    -0.224703       1.000000
  11   dn     1.405953       1.000000
  12   up     2.288627       0.999991
  12   dn     4.141033       0.913900
  13   up     2.370080       0.999987
  13   dn     4.256974       0.856006
  14   up     2.400538       0.999984
  14   dn     4.354020       0.785376
  15   up     2.939537       0.999768
  15   dn     5.545255       0.009388
  16   up     3.272114       0.998779
  16   dn     5.594976       0.007337
  17   up     4.668606       0.431519
  17   dn     6.775765       0.000020
  18   up     4.758615       0.326139
  18   dn     6.893655       0.000011
  19   up     4.790440       0.292179
  19   dn     6.991395       0.000007
  20   up    13.819740       0.000000
  20   dn    14.319042       0.000000
#k =   2, k = (  0.000000,  0.000000,  0.250000)
   1   up   -82.569575       1.000000
   1   dn   -80.361090       1.000000
   2   up   -82.481664       1.000000
   2   dn   -80.268867       1.000000
   3   up   -48.913832       1.000000
   3   dn   -46.452191       1.000000
   4   up   -48.738737       1.000000
   4   dn   -46.334965       1.000000
   5   up   -48.718527       1.000000
   5   dn   -46.285464       1.000000
   6   up   -48.651122       1.000000
   6   dn   -46.239367       1.000000
   7   up   -48.541874       1.000000
   7   dn   -46.121322       1.000000
   8   up   -48.454050       1.000000
   8   dn   -46.072599       1.000000
   9   up    -2.775648       1.000000
   9   dn    -2.378724       1.000000
  10   up    -0.078868       1.000000
  10   dn     1.640698       1.000000
  11   up     0.276911       1.000000
  11   dn     1.983461       0.999998
  12   up     2.308816       0.999990
  12   dn     4.148364       0.910972
  13   up     2.398757       0.999984
  13   dn     4.278203       0.842422
  14   up     2.724168       0.999921
  14   dn     4.670665       0.428996
  15   up     2.761955       0.999905
  15   dn     4.959033       0.150871
  16   up     3.125664       0.999413
  16   dn     5.745399       0.003472
  17   up     3.810547       0.982271
  17   dn     5.774272       0.003006
  18   up     3.902407       0.972222
  18   dn     5.873008       0.001837
  19   up     4.416560       0.728016
  19   dn     6.535126       0.000067
  20   up     8.751341       0.000000
  20   dn     9.842534       0.000000
#k =   3, k = (  0.000000,  0.250000,  0.250000)
   1   up   -82.554554       1.000000
   1   dn   -80.345243       1.000000
   2   up   -82.492095       1.000000
   2   dn   -80.279756       1.000000
   3   up   -48.940193       1.000000
   3   dn   -46.526907       1.000000
   4   up   -48.778514       1.000000
   4   dn   -46.300130       1.000000
   5   up   -48.683664       1.000000
   5   dn   -46.255027       1.000000
   6   up   -48.617467       1.000000
   6   dn   -46.179321       1.000000
   7   up   -48.565278       1.000000
   7   dn   -46.155653       1.000000
   8   up   -48.481569       1.000000
   8   dn   -46.143495       1.000000
   9   up    -1.755538       1.000000
   9   dn    -1.303867       1.000000
  10   up     0.269559       1.000000
  10   dn     1.928573       0.999999
  11   up     0.640472       1.000000
  11   dn     2.359779       0.999987
  12   up     1.843107       0.999999
  12   dn     3.526904       0.995648
  13   up     2.063966       0.999997
  13   dn     3.888439       0.974047
  14   up     2.736649       0.999916
  14   dn     4.621663       0.489767
  15   up     2.978027       0.999719
  15   dn     5.205201       0.049330
  16   up     3.198987       0.999153
  16   dn     5.386321       0.020548
  17   up     3.215125       0.999081
  17   dn     5.614615       0.006655
  18   up     3.576431       0.994432
  18   dn     5.647239       0.005659
  19   up     4.922058       0.176112
  19   dn     6.957969       0.000008
  20   up     9.097743       0.000000
  20   dn    10.174885       0.000000
#k =   4, k = (  0.250000,  0.250000,  0.250000)
   1   up   -82.543287       1.000000
   1   dn   -80.333136       1.000000
   2   up   -82.498765       1.000000
   2   dn   -80.286876       1.000000
   3   up   -48.904576       1.000000
   3   dn   -46.473836       1.000000
   4   up   -48.813594       1.000000
   4   dn   -46.359952       1.000000
   5   up   -48.711750       1.000000
   5   dn   -46.336291       1.000000
   6   up   -48.629347       1.000000
   6   dn   -46.214048       1.000000
   7   up   -48.588031       1.000000
   7   dn   -46.132741       1.000000
   8   up   -48.467375       1.000000
   8   dn   -46.097515       1.000000
   9   up    -0.771173       1.000000
   9   dn    -0.265311       1.000000
  10   up     0.746214       1.000000
  10   dn     2.505272       0.999974
  11   up     0.981924       1.000000
  11   dn     2.580682       0.999961
  12   up     1.508246       1.000000
  12   dn     3.224650       0.999037
  13   up     1.572221       1.000000
  13   dn     3.246956       0.998923
  14   up     1.589154       1.000000
  14   dn     3.389792       0.997803
  15   up     3.067978       0.999560
  15   dn     5.552721       0.009047
  16   up     3.300476       0.998593
  16   dn     5.609404       0.006830
  17   up     3.934430       0.967555
  17   dn     6.020048       0.000882
  18   up     3.999945       0.955538
  18   dn     6.152686       0.000454
  19   up     4.637844       0.469577
  19   dn     6.604944       0.000047
  20   up    11.144624       0.000000
  20   dn    12.275501       0.000000
#k =   5, k = (  0.000000,  0.000000,  0.500000)
   1   up   -82.527429       1.000000
   1   dn   -80.313899       1.000000
   2   up   -82.519246       1.000000
   2   dn   -80.311199       1.000000
   3   up   -48.850401       1.000000
   3   dn   -46.375773       1.000000
   4   up   -48.841954       1.000000
   4   dn   -46.371313       1.000000
   5   up   -48.643021       1.000000
   5   dn   -46.227572       1.000000
   6   up   -48.633962       1.000000
   6   dn   -46.224689       1.000000
   7   up   -48.554878       1.000000
   7   dn   -46.183780       1.000000
   8   up   -48.546288       1.000000
   8   dn   -46.181493       1.000000
   9   up    -0.275123       1.000000
   9   dn     0.488693       1.000000
  10   up    -0.272658       1.000000
  10   dn     0.488805       1.000000
  11   up     1.508358       1.000000
  11   dn     3.441222       0.997160
  12   up     1.516174       1.000000
  12   dn     3.442800       0.997138
  13   up     2.708213       0.999927
  13   dn     4.532309       0.600088
  14   up     2.715136       0.999925
  14   dn     4.535382       0.596395
  15   up     2.794724       0.999888
  15   dn     4.660462       0.441535
  16   up     2.802094       0.999883
  16   dn     4.662859       0.438583
  17   up     3.553194       0.995040
  17   dn     5.577555       0.007999
  18   up     3.560565       0.994855
  18   dn     5.579403       0.007926
  19   up     4.137663       0.915217
  19   dn     6.428961       0.000114
  20   up     4.144250       0.912626
  20   dn     6.432566       0.000112
#k =   6, k = (  0.000000,  0.250000, -0.500000)
   1   up   -82.525074       1.000000
   1   dn   -80.311363       1.000000
   2   up   -82.516889       1.000000
   2   dn   -80.308644       1.000000
   3   up   -48.927293       1.000000
   3   dn   -46.513635       1.000000
   4   up   -48.901009       1.000000
   4   dn   -46.390438       1.000000
   5   up   -48.612566       1.000000
   5   dn   -46.223142       1.000000
   6   up   -48.592818       1.000000
   6   dn   -46.220476       1.000000
   7   up   -48.546234       1.000000
   7   dn   -46.195140       1.000000
   8   up   -48.535696       1.000000
   8   dn   -46.072185       1.000000
   9   up    -0.138099       1.000000
   9   dn     0.913870       1.000000
  10   up    -0.108799       1.000000
  10   dn     0.924154       1.000000
  11   up     1.788951       0.999999
  11   dn     3.418771       0.997461
  12   up     1.802013       0.999999
  12   dn     3.454520       0.996966
  13   up     1.821186       0.999999
  13   dn     3.504573       0.996106
  14   up     1.848355       0.999999
  14   dn     3.634322       0.992577
  15   up     3.048604       0.999600
  15   dn     5.254179       0.039034
  16   up     3.110549       0.999455
  16   dn     5.320001       0.028398
  17   up     4.501229       0.636738
  17   dn     6.481884       0.000088
  18   up     4.527692       0.605615
  18   dn     6.524834       0.000071
  19   up     4.572633       0.550876
  19   dn     6.556422       0.000060
  20   up     4.577725       0.544570
  20   dn     6.688830       0.000031
#k =   7, k = (  0.250000,  0.250000, -0.500000)
   1   up   -82.522758       1.000000
   1   dn   -80.308846       1.000000
   2   up   -82.514573       1.000000
   2   dn   -80.306136       1.000000
   3   up   -48.922547       1.000000
   3   dn   -46.500108       1.000000
   4   up   -48.901465       1.000000
   4   dn   -46.421558       1.000000
   5   up   -48.622984       1.000000
   5   dn   -46.243480       1.000000
   6   up   -48.602270       1.000000
   6   dn   -46.237164       1.000000
   7   up   -48.560439       1.000000
   7   dn   -46.175078       1.000000
   8   up   -48.553465       1.000000
   8   dn   -46.090885       1.000000
   9   up     0.482219       1.000000
   9   dn     1.595983       1.000000
  10   up     0.493422       1.000000
  10   dn     1.616589       1.000000
  11   up     1.229209       1.000000
  11   dn     2.884527       0.999824
  12   up     1.256145       1.000000
  12   dn     2.920274       0.999790
  13   up     1.885682       0.999999
  13   dn     3.385471       0.997850
  14   up     1.890060       0.999999
  14   dn     3.434915       0.997248
  15   up     3.313513       0.998499
  15   dn     5.520686       0.010602
  16   up     3.350419       0.998195
  16   dn     5.561234       0.008673
  17   up     3.423342       0.997403
  17   dn     5.937570       0.001331
  18   up     3.438697       0.997196
  18   dn     5.941724       0.001304
  19   up     6.652840       0.000037
  19   dn     8.276901       0.000000
  20   up     6.654556       0.000037
  20   dn     8.360720       0.000000
#k =   8, k = (  0.000000,  0.500000,  0.500000)
   1   up   -82.522717       1.000000
   1   dn   -80.308825       1.000000
   2   up   -82.514532       1.000000
   2   dn   -80.306088       1.000000
   3   up   -48.983456       1.000000
   3   dn   -46.585218       1.000000
   4   up   -48.954346       1.000000
   4   dn   -46.455707       1.000000
   5   up   -48.591121       1.000000
   5   dn   -46.219843       1.000000
   6   up   -48.575638       1.000000
   6   dn   -46.216833       1.000000
   7   up   -48.536104       1.000000
   7   dn   -46.158824       1.000000
   8   up   -48.519885       1.000000
   8   dn   -46.028756       1.000000
   9   up    -0.355010       1.000000
   9   dn     0.979062       1.000000
  10   up    -0.315359       1.000000
  10   dn     0.983846       1.000000
  11   up     1.299410       1.000000
  11   dn     2.939844       0.999768
  12   up     1.326639       1.000000
  12   dn     3.077025       0.999539
  13   up     3.103392       0.999474
  13   dn     5.119314       0.073837
  14   up     3.119365       0.999431
  14   dn     5.173599       0.057291
  15   up     3.371065       0.997999
  15   dn     5.602049       0.007084
  16   up     3.418688       0.997462
  16   dn     5.667424       0.005119
  17   up     4.736981       0.350344
  17   dn     5.765088       0.003147
  18   up     4.737689       0.349538
  18   dn     5.769879       0.003073
  19   up     5.024366       0.113603
  19   dn     7.105939       0.000004
  20   up     5.056706       0.098309
  20   dn     7.258109       0.000002
#k =   9, k = (  0.250000,  0.500000,  0.500000)
   1   up   -82.520427       1.000000
   1   dn   -80.306334       1.000000
   2   up   -82.512242       1.000000
   2   dn   -80.303614       1.000000
   3   up   -48.930036       1.000000
   3   dn   -46.521872       1.000000
   4   up   -48.902486       1.000000
   4   dn   -46.394334       1.000000
   5   up   -48.633438       1.000000
   5   dn   -46.252637       1.000000
   6   up   -48.614212       1.000000
   6   dn   -46.249843       1.000000
   7   up   -48.571035       1.000000
   7   dn   -46.215347       1.000000
   8   up   -48.559419       1.000000
   8   dn   -46.087491       1.000000
   9   up     0.410136       1.000000
   9   dn     1.828243       0.999999
  10   up     0.448939       1.000000
  10   dn     1.829620       0.999999
  11   up     1.212601       1.000000
  11   dn     2.768276       0.999902
  12   up     1.238432       1.000000
  12   dn     2.899448       0.999810
  13   up     2.532270       0.999970
  13   dn     3.705748       0.989425
  14   up     2.550371       0.999967
  14   dn     3.803321       0.982889
  15   up     3.126029       0.999411
  15   dn     5.727973       0.003787
  16   up     3.139755       0.999370
  16   dn     5.777749       0.002955
  17   up     3.427911       0.997343
  17   dn     5.789154       0.002791
  18   up     3.473198       0.996670
  18   dn     5.792804       0.002741
  19   up     8.351326       0.000000
  19   dn     9.634234       0.000000
  20   up     8.364610       0.000000
  20   dn     9.742622       0.000000
#k =  10, k = (  0.500000,  0.500000,  0.500000)
   1   up   -82.518137       1.000000
   1   dn   -80.303840       1.000000
   2   up   -82.509951       1.000000
   2   dn   -80.301138       1.000000
   3   up   -48.840172       1.000000
   3   dn   -46.377804       1.000000
   4   up   -48.831727       1.000000
   4   dn   -46.373437       1.000000
   5   up   -48.695417       1.000000
   5   dn   -46.286418       1.000000
   6   up   -48.686365       1.000000
   6   dn   -46.283567       1.000000
   7   up   -48.607702       1.000000
   7   dn   -46.229395       1.000000
   8   up   -48.599135       1.000000
   8   dn   -46.227004       1.000000
   9   up     1.348526       1.000000
   9   dn     2.761535       0.999905
  10   up     1.353582       1.000000
  10   dn     2.763570       0.999904
  11   up     1.393854       1.000000
  11   dn     2.849295       0.999852
  12   up     1.398923       1.000000
  12   dn     2.851387       0.999851
  13   up     1.419895       1.000000
  13   dn     2.919648       0.999790
  14   up     1.425683       1.000000
  14   dn     2.920491       0.999789
  15   up     3.131083       0.999396
  15   dn     5.805516       0.002573
  16   up     3.139579       0.999370
  16   dn     5.809482       0.002522
  17   up     3.463006       0.996835
  17   dn     5.853815       0.002022
  18   up     3.472186       0.996687
  18   dn     5.856114       0.001999
  19   up    12.704374       0.000000
  19   dn    13.807225       0.000000
  20   up    12.827910       0.000000
  20   dn    13.902024       0.000000
Fermi energy =     4.613475 eV

Energy [eV]:
      Total       =     -6437.29577443
      Free        =     -6437.63938291
      -----------
      Ion-ion     =     -4245.63925366
      Eigenvalues =      -859.23893601
      Hartree     =      1543.57694068
      Int[n*v_xc] =      -882.26925925
      Exchange    =      -612.86528033
      Correlation =       -58.24462299
      vanderWaals =         0.00000000
      Delta XC    =         0.00000000
      Entropy     =         1.71804242
      -TS         =        -0.34360848
      Kinetic     =      2815.81131118
      External    =     -5879.93328363
      Non-local   =     -2061.38994834

Total Magnetic Moment:
 mz =   4.448249
Local Magnetic Moments (sphere radius [A] =   1.243):
 Ion                    mz
   1        Fe       2.235044
   2        Fe       0.522931

Convergence:
      abs_dens =  6.18421110E-03 ( 1.00000000E-02)
      rel_dens =  1.93256597E-04 ( 1.00000000E-02)
      abs_ev =  1.39074211E-04 ( 0.00000000E+00) [eV]
      rel_ev =  4.40436481E-06 ( 0.00000000E+00)

Forces on the ions [eV/A]
 Ion                        x              y              z
   1        Fe       0.008740      -0.000852       0.007141
   2        Fe       0.001340       0.005699      -0.004675
 ----------------------------------------------------------
 Max abs force       0.008740       0.005699       0.007141
   Total force       0.010080       0.004847       0.002466
  Total torque       0.014886      -0.008632      -0.006254

