&control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='batio3',
    pseudo_dir = '/home/jyhuang/WS_QE/pseudo',
    outdir='/home/jyhuang/WS_QE/scratch'
 /
 &system
    ibrav= 1, 
    nat= 5, 
    ntyp= 3,
    celldm(1)=6.935297,
    ecutwfc =30.0, 
    ecutrho=240.0,
    occupations='fixed', 
    nbnd=20 
 /
 &electrons
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
 &ions
 /
 &cell
 /

ATOMIC_SPECIES
Ba    137.34	Ba.pbe-nsp-van.UPF 
Ti    47.90     Ti.pbe-sp-van_ak.UPF
O     16.0      O.pbe-rrkjus.UPF

ATOMIC_POSITIONS
Ba    0.00000000000000    0.00000000000000    0.00000000000000
Ti    0.50000000000000    0.50000000000000    0.51000000000000
 O    0.50000000000000    0.50000000000000    0.00000000000000
 O    0.50000000000000    0.00000000000000    0.50000000000000
 O    0.00000000000000    0.50000000000000    0.50000000000000

K_POINTS {automatic}
5 5 5  0 0 0