
******************************** Grid ********************************
Simulation Box:
  Type = minimum
  Species =     O     Radius =   4.000 A
  Species =     H     Radius =   4.000 A
  Octopus will run in 3 dimension(s).
  Octopus will treat the system as periodic in 0 dimension(s).
Main mesh:
  Spacing [A] = ( 0.230, 0.230, 0.230)    volume/point [A^3] =      0.01217
  # inner mesh =      29427
  # total mesh =      48175
  Grid Cutoff [eV] =   710.854928    Grid Cutoff [Ry] =    52.246878
**********************************************************************


**************************** 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    9 iterations

Eigenvalues [eV]
 #st  Spin   Eigenvalue      Occupation
   1   --   -25.549474       2.000000
   2   --   -13.164973       2.000000
   3   --    -9.474500       2.000000
   4   --    -7.316355       2.000000

Energy [eV]:
      Total       =      -463.59449540
      Free        =      -463.59449540
      -----------
      Ion-ion     =       187.83709874
      Eigenvalues =      -111.01060478
      Hartree     =       574.89644577
      Int[n*v_xc] =      -145.64967207
      Exchange    =       -98.68273717
      Correlation =       -12.49147850
      vanderWaals =         0.00000000
      Delta XC    =         0.00000000
      Entropy     =         0.00000000
      -TS         =        -0.00000000
      Kinetic     =       325.64738174
      External    =     -1440.80096571
      Non-local   =      -117.44565697

Dipole:                 [A]          [Debye]
      <x> =    2.25911E-15      1.08510E-14
      <y> =    3.05502E-15      1.46739E-14
      <z> =   -3.72549E-01     -1.78943E+00

Convergence:
      abs_dens =  8.78107904E-06 ( 0.00000000E+00)
      rel_dens =  1.09763488E-06 ( 1.00000000E-05)
      abs_ev =  8.90598135E-07 ( 0.00000000E+00) [eV]
      rel_ev =  2.18307141E-07 ( 0.00000000E+00)

Forces on the ions [eV/A]
 Ion                        x              y              z
   1         O      -0.000000       0.000000       1.002644
   2         H      -0.000000       0.904459      -0.847668
   3         H      -0.000000      -0.904459      -0.847668
 ----------------------------------------------------------
 Max abs force       0.000000       0.904459       1.002644
   Total force      -0.000000       0.000000      -0.692693
  Total torque       0.000000       0.000000       0.000000

