&control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='BaF2',
    tstress = .true.
    tprnfor = .true.,
    pseudo_dir = '/home/user/espresso-4.0.2/pseudo',
    outdir='./'
 /
 &system
    ibrav=4, 
    celldm(1) =11.53,
    celldm(3) =2.595 
    nat=3, 
    ntyp=2,
    ecutwfc = 25.0, 
    ecutrho = 250.0,
 /
 &electrons
    diagonalization='david'
    mixing_mode ='plain'
    mixing_beta= 0.5
    conv_thr = 1.0d-8
 /
ATOMIC_SPECIES
 Ba 137.34 Ba.pbe-nsp-van.UPF
 F 19.00   F.pbe-n-van.UPF
ATOMIC_POSITIONS
 Ba 0.00  0.00 0.00
 F  0.33  0.67 0.5
 F  0.67 0.33  0.5
K_POINTS {automatic}
 6 6 6  1 1 1