
******************************** Grid ********************************
Simulation Box:
  Type = parallelepiped
  Lengths [b] = (   3.628,   3.628,   5.131)
  Octopus will run in 3 dimension(s).
  Octopus will treat the system as periodic in 3 dimension(s).

  Lattice Vectors [b]
    7.255773    0.000000    0.000000
    0.000000    7.255773    0.000000
    0.000000    0.000000   10.261213
  Cell volume =           540.2143 [b^3]
  Reciprocal-Lattice Vectors [b^-1]
    0.865957    0.000000    0.000000
    0.000000    0.865957    0.000000
    0.000000    0.000000    0.612324
Main mesh:
  Spacing [b] = ( 0.279, 0.279, 0.285)    volume/point [b^3] =      0.02220
  # inner mesh =      24336
  # total mesh =      46192
  Grid Cutoff [H] =    60.740359    Grid Cutoff [Ry] =   121.480718
**********************************************************************


***************************** Symmetries *****************************
Space group No.  227
International: Fd-3m
Schoenflies: Oh^7
  Index                Rotation matrix                      Fractional translations
    1 :     1   0   0     0   1   0     0   0   1      0.000000    0.000000    0.000000
    2 :    -1   0   0     0  -1   0     0   0   1      0.000000   -0.000000    0.000000
    3 :    -1   0   0     0   1   0     0   0   1      0.000000    0.000000    0.000000
    4 :     1   0   0     0  -1   0     0   0   1      0.000000   -0.000000    0.000000
    5 :     0  -1   0    -1   0   0     0   0  -1      0.000000    0.000000   -0.000000
    6 :     0   1   0     1   0   0     0   0  -1      0.000000   -0.000000   -0.000000
    7 :     0  -1   0     1   0   0     0   0  -1      0.000000    0.000000   -0.000000
    8 :     0   1   0    -1   0   0     0   0  -1      0.000000   -0.000000   -0.000000
Info: The system has     8 symmetries that can be used.
**********************************************************************


********************** Brillouin zone sampling ***********************
Dimensions of the k-point grid      =  4  4  4
Total number of k-points            = 64
Number of symmetry-reduced k-points = 18

List of k-points:
      ik         k_x         k_y         k_z      Weight
---------------------------------------------------------
       1      0.0000      0.0000      0.0000      0.0156
       2      0.2500      0.0000      0.0000      0.0625
       3      0.0000      0.0000      0.2500      0.0312
       4      0.2500      0.2500      0.0000      0.0625
       5      0.2500      0.0000      0.2500      0.1250
       6      0.2500      0.2500      0.2500      0.1250
       7      0.5000      0.0000      0.0000      0.0312
       8      0.0000      0.0000      0.5000      0.0156
       9      0.5000      0.2500      0.0000      0.0625
      10      0.5000      0.0000      0.2500      0.0625
      11      0.2500      0.0000      0.5000      0.0625
      12      0.5000      0.2500      0.2500      0.1250
      13      0.2500      0.2500      0.5000      0.0625
      14      0.5000      0.5000      0.0000      0.0156
      15      0.5000      0.0000      0.5000      0.0312
      16      0.5000      0.5000      0.2500      0.0312
      17      0.5000      0.2500      0.5000      0.0625
      18      0.5000      0.5000      0.5000      0.0156

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



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

Exchange-correlation:
  Exchange
    Slater exchange (LDA)
    [1] P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)
    [2] F. Bloch, Z. Phys. 57, 545 (1929)
  Correlation
    Perdew & Zunger (Modified) (LDA)
    [1] J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981), modified to improve the matching between the low- and high-rs

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

SCF converged in    8 iterations

Eigenvalues [H]
 #st  Spin   Eigenvalue      Occupation
#k =   1, k = (  0.000000,  0.000000,  0.000000)
   1   --    -0.289404       2.000000
   2   --    -0.137207       2.000000
   3   --    -0.137207       2.000000
   4   --     0.043973       2.000000
   5   --     0.043973       2.000000
   6   --     0.148530       2.000000
   7   --     0.148654       2.000000
   8   --     0.148654       2.000000
#k =   2, k = (  0.250000,  0.000000,  0.000000)
   1   --    -0.269549       2.000000
   2   --    -0.152061       2.000000
   3   --    -0.115659       2.000000
   4   --    -0.010336       2.000000
   5   --     0.050327       2.000000
   6   --     0.059696       2.000000
   7   --     0.088571       2.000000
   8   --     0.138016       2.000000
#k =   3, k = (  0.000000,  0.000000,  0.250000)
   1   --    -0.279379       2.000000
   2   --    -0.201451       2.000000
   3   --    -0.061276       2.000000
   4   --     0.052999       2.000000
   5   --     0.052999       2.000000
   6   --     0.099707       2.000000
   7   --     0.119072       2.000000
   8   --     0.119072       2.000000
#k =   4, k = (  0.250000,  0.250000,  0.000000)
   1   --    -0.249660       2.000000
   2   --    -0.130961       2.000000
   3   --    -0.130961       2.000000
   4   --     0.006326       2.000000
   5   --     0.006326       2.000000
   6   --     0.020170       2.000000
   7   --     0.079240       2.000000
   8   --     0.079269       2.000000
#k =   5, k = (  0.250000,  0.000000,  0.250000)
   1   --    -0.260006       2.000000
   2   --    -0.189381       2.000000
   3   --    -0.085040       2.000000
   4   --     0.004518       2.000000
   5   --     0.018316       2.000000
   6   --     0.067789       2.000000
   7   --     0.120796       2.000000
   8   --     0.120883       2.000000
#k =   6, k = (  0.250000,  0.250000,  0.250000)
   1   --    -0.240543       2.000000
   2   --    -0.174663       2.000000
   3   --    -0.091512       2.000000
   4   --    -0.008239       2.000000
   5   --    -0.007526       2.000000
   6   --     0.048603       2.000000
   7   --     0.053456       2.000000
   8   --     0.096220       2.000000
#k =   7, k = (  0.500000,  0.000000,  0.000000)
   1   --    -0.214214       2.000000
   2   --    -0.214214       2.000000
   3   --    -0.051859       2.000000
   4   --    -0.051859       2.000000
   5   --     0.010077       2.000000
   6   --     0.010077       2.000000
   7   --     0.100064       2.000000
   8   --     0.100064       2.000000
#k =   8, k = (  0.000000,  0.000000,  0.500000)
   1   --    -0.249662       2.000000
   2   --    -0.249662       2.000000
   3   --     0.020130       2.000000
   4   --     0.020130       2.000000
   5   --     0.079320       2.000000
   6   --     0.079320       2.000000
   7   --     0.079320       2.000000
   8   --     0.079320       2.000000
#k =   9, k = (  0.500000,  0.250000,  0.000000)
   1   --    -0.194087       2.000000
   2   --    -0.194087       2.000000
   3   --    -0.069255       2.000000
   4   --    -0.069255       2.000000
   5   --     0.024651       2.000000
   6   --     0.024651       2.000000
   7   --     0.047013       2.000000
   8   --     0.047013       2.000000
#k =  10, k = (  0.500000,  0.000000,  0.250000)
   1   --    -0.209325       2.000000
   2   --    -0.209325       2.000000
   3   --    -0.085482       2.000000
   4   --    -0.085482       2.000000
   5   --     0.058054       2.000000
   6   --     0.058054       2.000000
   7   --     0.102372       2.000000
   8   --     0.102372       2.000000
#k =  11, k = (  0.250000,  0.000000,  0.500000)
   1   --    -0.232150       2.000000
   2   --    -0.232150       2.000000
   3   --    -0.045192       2.000000
   4   --    -0.045192       2.000000
   5   --     0.081159       2.000000
   6   --     0.081159       2.000000
   7   --     0.090512       2.000000
   8   --     0.090512       2.000000
#k =  12, k = (  0.500000,  0.250000,  0.250000)
   1   --    -0.189378       2.000000
   2   --    -0.189377       2.000000
   3   --    -0.085036       2.000000
   4   --    -0.085036       2.000000
   5   --     0.018319       2.000000
   6   --     0.018319       2.000000
   7   --     0.067723       2.000000
   8   --     0.067723       2.000000
#k =  13, k = (  0.250000,  0.250000,  0.500000)
   1   --    -0.214215       2.000000
   2   --    -0.214215       2.000000
   3   --    -0.051854       2.000000
   4   --    -0.051854       2.000000
   5   --     0.010095       2.000000
   6   --     0.010095       2.000000
   7   --     0.099997       2.000000
   8   --     0.099997       2.000000
#k =  14, k = (  0.500000,  0.500000,  0.000000)
   1   --    -0.137197       2.000000
   2   --    -0.137197       2.000000
   3   --    -0.137197       2.000000
   4   --    -0.137197       2.000000
   5   --     0.043908       2.000000
   6   --     0.043908       2.000000
   7   --     0.043908       2.000000
   8   --     0.043908       2.000000
#k =  15, k = (  0.500000,  0.000000,  0.500000)
   1   --    -0.203327       2.000000
   2   --    -0.203327       2.000000
   3   --    -0.107569       2.000000
   4   --    -0.107569       2.000000
   5   --     0.104768       2.000000
   6   --     0.104768       2.000000
   7   --     0.104857       2.000000
   8   --     0.104857       2.000000
#k =  16, k = (  0.500000,  0.500000,  0.250000)
   1   --    -0.134234       2.000000
   2   --    -0.134234       2.000000
   3   --    -0.134234       2.000000
   4   --    -0.134234       2.000000
   5   --     0.022649       2.000000
   6   --     0.022649       2.000000
   7   --     0.022649       2.000000
   8   --     0.022649       2.000000
#k =  17, k = (  0.500000,  0.250000,  0.500000)
   1   --    -0.183603       2.000000
   2   --    -0.183603       2.000000
   3   --    -0.100261       2.000000
   4   --    -0.100261       2.000000
   5   --     0.021574       2.000000
   6   --     0.021574       2.000000
   7   --     0.069203       2.000000
   8   --     0.069203       2.000000
#k =  18, k = (  0.500000,  0.500000,  0.500000)
   1   --    -0.130956       2.000000
   2   --    -0.130956       2.000000
   3   --    -0.130956       2.000000
   4   --    -0.130956       2.000000
   5   --     0.006312       2.000000
   6   --     0.006312       2.000000
   7   --     0.006312       2.000000
   8   --     0.006312       2.000000

Energy [H]:
      Total       =       -15.86390285
      Free        =       -15.86390285
      -----------
      Ion-ion     =       -15.63585246
      Eigenvalues =        -0.58617082
      Hartree     =         1.09888820
      Int[n*v_xc] =        -6.25089214
      Exchange    =        -4.04570386
      Correlation =        -0.74817964
      vanderWaals =         0.00000000
      Delta XC    =         0.00000000
      Entropy     =         0.00000000
      -TS         =        -0.00000000
      Kinetic     =         6.08194867
      External    =        -2.61500386
      Non-local   =        -0.47243345

Convergence:
      abs_dens =  4.83185822E-06 ( 0.00000000E+00)
      rel_dens =  3.01991138E-07 ( 1.00000000E-05)
      abs_ev =  4.00880823E-06 ( 0.00000000E+00) [H]
      rel_ev =  6.83897606E-06 ( 0.00000000E+00)

Forces on the ions [H/b]
 Ion                        x              y              z
   1        Si       0.000000      -0.000000       0.000000
   2        Si       0.000000      -0.000000      -0.000000
   3        Si       0.000000      -0.000000       0.000000
   4        Si       0.000000      -0.000000       0.000000
 ----------------------------------------------------------
 Max abs force       0.000000       0.000000       0.000000
   Total force       0.000000      -0.000000       0.000000
  Total torque      -0.000000      -0.000000       0.000000
