&CONTROL
calculation ='vc-relax',
restart_mode='from_scratch',
wf_collect = .TRUE.,
verbosity='high'
nstep = 200,
    pseudo_dir='/mnt/msu/users/andreichibisov_251042/TiO2',
    outdir='/mnt/msu/users/andreichibisov_251042/TiO2/101/temp',
/
&SYSTEM
ibrav = 6,
celldm(1) = 7.1710032748966791829576871254798,
celldm(3)= 6.2016269932248144136737001051458,
nat = 32,
ntyp = 2,
ecutwfc = 85,
ecutrho=850
nbnd=240,
/
&ELECTRONS
 conv_thr = 1.D-4,
 mixing_beta = 0.3,
 mixing_mode ='local-TF',
 electron_maxstep = 100,
 mixing_ndim = 11,
 diagonalization = 'cg',
/
&IONS
ion_dynamics = 'bfgs',
/
&CELL
 cell_dynamics = 'bfgs',
 cell_factor = 4.0,
 cell_dofree = 'xy',
/
ATOMIC_SPECIES
Ti 47.90 Ti.UPF
O 15.999 O_3.UPF
ATOMIC_POSITIONS (crystal)
O     0.50000    0.59219    0.00031   
O     0.00000    0.09209    0.00033   
Ti    0.50001    0.41316    0.03131   
Ti    0.00000    0.91310    0.03132   
O     0.50000    0.87540    0.03785   
O     0.00000    0.37535    0.03786   
O     0.00000    0.73414    0.06231   
O     0.50000    0.23411    0.06232   
Ti    0.49999    0.69644    0.06884   
Ti    0.99999    0.19630    0.06886   
O     0.50000    0.51741    0.09984   
O    -0.00000    0.01730    0.09986   
O     0.50000    0.72513    0.15046   
O     0.00000    0.22502    0.15047   
Ti    0.50001    0.54609    0.18146   
Ti    0.00000    0.04603    0.18147   
O     0.50000    0.00833    0.18800   
O     0.00000    0.50828    0.18801   
O     0.00000    0.86707    0.21246   
O     0.50000    0.36704    0.21247   
Ti    0.49999    0.82937    0.21899   
Ti    0.99999    0.32923    0.21901   
O     0.50000    0.65034    0.24999   
O    -0.00000    0.15023    0.25001   
O     0.50000    0.85806    0.30060   
O     0.00000    0.35795    0.30062   
Ti    0.50001    0.67902    0.33161   
Ti    0.00000    0.17896    0.33162   
O     0.50000    0.14126    0.33815   
O     0.00000    0.64121    0.33816   
O    -0.00000    0.00000    0.36261   
O     0.50000    0.49997    0.36261   
K_POINTS automatic
1 1 1 0 0 0
