5 5 5                  ! numbers of k-points along b1,b2,b3
0.5 0.5 0.5            ! k-grid offset (0.0 unshifted, 0.5 shifted by half a grid step)
0.0 0.0 0.001          ! a small q-shift (0.0 unshifted, 0.001 shifted by one 1000th of b3)

0.0 0.5 0.5            ! lattice vectors in Cartesian coordinates (x,y,z)
0.5 0.0 0.5            ! in units of the lattice parameter
0.5 0.5 0.0            !
2                      ! number of atoms in the unit cell
1 -0.125 -0.125 -0.125 ! atomic species and positions in Cartesian coordinates (x,y,z)
1  0.125  0.125  0.125 ! in units of the lattice parameter
0 0 0                  ! size of FFT grid
.false.                ! use time-reversal symmetry. Set to false for BerkeleyGW
.false.                ! OPTIONAL: k-points in the log file are in Cartesian coordinates
.false.                ! OPTIONAL: output is in Octopus format

# Above: typical values for Si. Below: general description.

#  nk1 nk2 nk3   !   numbers of k-points in crystal coordinates (b1,b2,b3)
#  dk1 dk2 dk3   !   k-grid offset (0.0 unshifted, 1.0 shifted by bj/nkj)
#  dq1 dq2 dq3   !   a small q-shift (0.0 unshifted, 1.0 shifted by bj)

#  a1x a1y a1z   !   lattice vectors in Cartesian coordinates (x,y,z)
#  a2x a2y a2z   !   in arbitrary units (bohr, angstrom, lattice parameter)
#  a3x a3y a3z   !
#  n             !   number of atoms in the unit cell
#  s1 x1 y1 z1   !   atomic species and positions in Cartesian coordinates (x,y,z)
#  ...........   !   in the same units as the lattice vectors
#  sn xn yn zn   !
#  nr1 nr2 nr3   !   size of FFT grid
#  trs           !   if set to .true., use time-reversal symmetry (do not use this for BerkeleyGW)
#  Cartesian     !   OPTIONAL: set to .true. for k-points in Cartesian coordinates (only in the log file)
#  octopus       !   OPTIONAL: set to .true. to write output file in format suitable for Octopus
