! E05: fcc aluminium, the first metal.
! A metal has no gap, so occupations must be smeared around the Fermi level.

&CONTROL
  calculation = 'scf'
  prefix      = 'al'
  outdir      = './tmp/'
  pseudo_dir  = './pseudo/'
  verbosity   = 'high'
/
&SYSTEM
  ibrav       = 2           ! fcc
  celldm(1)   = 7.65        ! bohr (= 4.05 Angstrom, experimental)
  nat         = 1
  ntyp        = 1
  ecutwfc     = 40
  ecutrho     = 320         ! 8x rule
  occupations = 'smearing'  ! mandatory for a metal ('fixed' would abort)
  smearing    = 'mv'        ! Marzari-Vanderbilt cold smearing: free energy ~ E(sigma->0),
                            ! so no extrapolation in degauss is needed
  degauss     = 0.02        ! smearing width in Ry; converge it together with the k-grid
  nbnd        = 8           ! more bands than the default: partial occupations need headroom
/
&ELECTRONS
  conv_thr    = 1.0d-8
  mixing_beta = 0.7         ! simple sp metal: aggressive mixing still works
/

ATOMIC_SPECIES
  Al  26.9815  Al.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (alat)
  Al  0.00  0.00  0.00

! metals need dense grids to resolve the Fermi surface;
! 12x12x12 here vs the 8x8x8 that sufficed for the Si insulator
K_POINTS (automatic)
  12 12 12  0 0 0