! E03: the reference input for the convergence scans.
! Identical to E01; the scripts below derive scan inputs from it with sed.

&CONTROL
  calculation  = 'scf'
  prefix       = 'si'
  outdir       = './tmp/'
  pseudo_dir   = './pseudo/'
  verbosity    = 'high'
  tprnfor      = .true.       ! forces on: the force scan needs them
  tstress      = .true.
/
&SYSTEM
  ibrav        = 2
  celldm(1)    = 10.26        ! bohr (= 5.43 Angstrom)
  nat          = 2
  ntyp         = 1
  ecutwfc      = 30           ! the scan scripts rewrite this line
  ecutrho      = 240          ! and keep this at 8 x ecutwfc
  occupations  = 'fixed'
/
&ELECTRONS
  conv_thr     = 1.0d-8
  mixing_beta  = 0.7
/

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 k-point scan script rewrites the grid line below
K_POINTS (automatic)
  8 8 8  0 0 0