! E08 step 2: eigenvalues along a high-symmetry path.
! 'bands' is an nscf variant: it reads the scf density of prefix 'si'
! (run E01's si.scf.in first in this directory).

&CONTROL
  calculation = 'bands'
  prefix      = 'si'          ! must match the preceding scf
  outdir      = './tmp/'
  pseudo_dir  = './pseudo/'
  verbosity   = 'high'
/
&SYSTEM
  ibrav       = 2
  celldm(1)   = 10.26
  nat         = 2
  ntyp        = 1
  ecutwfc     = 30
  ecutrho     = 240
  nbnd        = 12            ! bands above the gap, so the conduction bands are plotted
  occupations = 'fixed'
/
&ELECTRONS
  conv_thr    = 1.0d-8
/

ATOMIC_SPECIES
  Si  28.0855  Si.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (alat)
  Si  0.00  0.00  0.00
  Si  0.25  0.25  0.25

! band path in 'tpiba_b': Cartesian coordinates in units of 2*pi/a.
! each line: k-point, then the number of divisions to the NEXT point
! (the last point gets 0). Path: L - Gamma - X - W - K - Gamma.
! tpiba_b is safer than crystal_b here because QE's fcc primitive-vector
! convention differs from many textbooks.
K_POINTS (tpiba_b)
6
  0.500 0.500 0.500  30   ! L
  0.000 0.000 0.000  30   ! Gamma
  0.000 1.000 0.000  20   ! X
  0.500 1.000 0.000  20   ! W
  0.750 0.750 0.000  30   ! K
  0.000 0.000 0.000   0   ! Gamma