&control
    calculation='vc-relax'
    pseudo_dir = '../../pseudopentential/PBE',
    restart_mode = 'from_scratch',
    tstress = .true.
    tprnfor = .true.
    forc_conv_thr=1.0D-4
    nstep = 0
    outdir='./'
    prefix='BTO',
 /
 &system
    ibrav=  0, celldm(1)=7.5683531305993270, nat=  5, ntyp= 3,
    ecutwfc = 70.0,
    occupations='fixed',  
    nspin=1, 
 /
 &electrons
	diagonalization='david'
   	mixing_mode = 'plain'
   	mixing_beta = 0.5
   	conv_thr =  1.0d-10
	diago_thr_init=1.0e-2
       electron_maxstep = 60
       mixing_ndim = 8
       diago_david_ndim = 4
 /
&IONS
           ion_dynamics='bfgs',
           upscale = 100.D0
           bfgs_ndim = 1
           trust_radius_max = 0.5D0
           trust_radius_min = 1.D-3
           trust_radius_ini = 0.3D0
 /
&CELL
             cell_dofree = 'all',
             cell_dynamics = 'bfgs',
 /
CELL_PARAMETERS {cubic} 
   0.998724212   0.000000000   0.000000000
   0.000000000   0.998724212   0.000000000
   0.000000000   0.000000000   1.051826720
ATOMIC_SPECIES
 Ba  137.327  Ba.PBE.UPF
 Ti   47.867  Ti.PBE.UPF
 O    16.000  O.PBE.UPF
ATOMIC_POSITIONS {crystal}
Ba       0.000000000   0.000000000   0.008854483
Ti       0.500000000   0.500000000   0.526335473
O        0.500000000   0.500000000   0.958070702
O        0.500000000   0.000000000   0.478369671
O        0.000000000   0.500000000   0.478369671
K_POINTS {automatic}
6 6 6 0 0 0
