 &CONTROL
    title       = 'O / Al(001)-2x2: 3-layer slab - for demonstrative purposes only'
    calculation = 'scf'
    outdir      = './OAl'
    pseudo_dir  = './pseudo'
    prefix      = 'OAl001-2x2'
 /

 &SYSTEM
   ibrav       = 6
   celldm(1)   = 10.6
   celldm(3)   = 2.1

   nat         = 13
   ntyp        = 2

   ecutrho     = 160.0
   ecutwfc     = 20.0
    
   occupations = 'smearing'
   smearing    = 'mp'
   degauss     = 0.03
 /

 &ELECTRONS
   mixing_beta = 0.3
   mixing_mode = 'plain'
 /

ATOMIC_SPECIES 
  Al   27.0   Al.pbe-rrkj.UPF 
  O    16.0   O.pbe-rrkjus.UPF 


ATOMIC_POSITIONS (alat)
  O        0.500000000000   0.500000000000   0.838500000000
  Al       0.250000000000   0.250000000000   0.707000000000
  Al       0.750000000000   0.250000000000   0.707000000000
  Al       0.250000000000   0.750000000000   0.707000000000
  Al       0.750000000000   0.750000000000   0.707000000000
  Al       0.000000000000   0.000000000000   0.353500000000
  Al       0.500000000000   0.000000000000   0.353500000000
  Al       0.000000000000   0.500000000000   0.353500000000
  Al       0.500000000000   0.500000000000   0.353500000000
  Al       0.250000000000   0.250000000000   0.000000000000   0  0  0
  Al       0.750000000000   0.250000000000   0.000000000000   0  0  0
  Al       0.250000000000   0.750000000000   0.000000000000   0  0  0
  Al       0.750000000000   0.750000000000   0.000000000000   0  0  0

K_POINTS automatic
  2   2   1   1   1   1 



