 &control
    calculation='scf'
    prefix='TiO2',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = 
'/home/mohammadi/new_espresso3.2/ser_espresso-3.2/pseudo/',
    outdir='/home/mohammadi/tmp/'
 /
 &system    
    ibrav= 7,  celldm(1) =7.155,   celldm(3) =2.5136, 
    nat=  6, ntyp= 2,
    ecutwfc =50.0, ecutrho = 400.0,
       
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta= 0.7
 /
ATOMIC_SPECIES
 Ti  47.867    Ti.pw91-nsp-van.UPF
 O   15.9994   O.pw91-van_ak.UPF
ATOMIC_POSITIONS  { bohr }
Ti       0.000000000  -1.788752360  -2.248109640
Ti       0.000000000   1.788752360   2.248109640
O        0.000000000   1.788752360  -1.504590250
O        0.000000000  -1.788752360   1.504590250
O        3.577504720   1.788752360   2.991629020
O       -3.577504720  -1.788752360  -2.991629020


K_POINTS { automatic }
 8  8  4   0 0 0


 

