! E07 step 2: non-self-consistent run on a dense grid.
! Reads the frozen charge density of the scf (same prefix/outdir) and
! only recomputes eigenvalues, which is what a smooth DOS needs.

&CONTROL
  calculation = 'nscf'
  prefix      = 'si'          ! MUST match the scf
  outdir      = './tmp/'      ! MUST match the scf
  pseudo_dir  = './pseudo/'
  verbosity   = 'high'
/
&SYSTEM
  ibrav       = 2
  celldm(1)   = 10.26
  nat         = 2
  ntyp        = 1
  ecutwfc     = 30
  ecutrho     = 240
  nbnd        = 12                ! extra empty bands so the conduction DOS exists
  occupations = 'tetrahedra'      ! exact BZ integration for the DOS.
                                  ! ('tetrahedra_opt' makes projwfc.x write zero PDOS on QE 7.5)
/
&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

! the tetrahedron method requires a Gamma-centered, UNSHIFTED grid;
! 16^3 is dense enough for a smooth Si DOS
K_POINTS (automatic)
  16 16 16  0 0 0