&control
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'TiO2'
!tstress = .true.
!tprnfor = .true.
pseudo_dir = './'
outdir = './outTiO2'
!wf_collect=.true.
!forc_conv_thr = 1d-4
!etot_conv_thr = 1D-4
!disk_io = 'none'
!max_seconds = 3300
/

&system
ibrav = 0
celldm(1) = 14.1
nat = 48
ntyp = 2
ecutwfc = 60.0
ecutrho = 600.0
occupations= 'smearing'
smearing= 'gaussian'
degauss= 0.02
nosym = .true.
noinv = .true.
nbnd = 450
/

&electrons
!mixing_beta = 0.3,
!conv_thr = 1.0d-9,
!electron_maxstep = 200,
/

&IONS
/

&cell
!cell_factor = 3.0d0
/

ATOMIC_SPECIES
 Ti 47.867 Ti_ONCV_PBE-1.2.upf
 O  16.00  O_ONCV_PBE-1.2.upf

CELL_PARAMETERS (alat)
   1.002619208  -0.000000000   0.000000000
  -0.000000000   1.002619208   0.000000000
   0.000000000   0.000000000   1.240708223

ATOMIC_POSITIONS (crystal)
Ti       0.000000000   0.000000000   0.000000000
Ti      -0.000000000   0.500000000   0.000000000
Ti       0.500000000  -0.000000000  -0.000000000
Ti       0.500000000   0.500000000   0.000000000
Ti       0.250000017   0.250000017   0.500000000
Ti       0.250000017   0.750000015   0.500000000
Ti       0.750000015   0.250000017   0.500000000
Ti       0.750000015   0.750000015   0.500000000
Ti       0.000000000   0.250000016   0.250000014
Ti      -0.000000000   0.750000016   0.250000014
Ti       0.500000000   0.250000015   0.250000010
Ti       0.500000000   0.750000017   0.250000010
Ti       0.250000016   0.000000000   0.750000011
Ti       0.250000015   0.500000000   0.750000015
Ti       0.750000016  -0.000000000   0.750000011
Ti       0.750000017   0.500000000   0.750000015
O        0.000000000   0.000000000   0.212085074
O       -0.000000000   0.500000000   0.212085080
O        0.500000000  -0.000000000   0.212085071
O        0.500000000   0.500000000   0.212085077
O        0.250000010   0.250000019   0.712085095
O        0.250000010   0.750000013   0.712085095
O        0.750000022   0.250000019   0.712085095
O        0.750000022   0.750000013   0.712085095
O       -0.000000000   0.250000013   0.462085079
O        0.000000000   0.750000019   0.462085079
O        0.500000000   0.250000010   0.462085087
O        0.500000000   0.750000022   0.462085087
O        0.250000018  -0.000000000   0.962085074
O        0.250000017   0.500000000   0.962085073
O        0.750000014   0.000000000   0.962085074
O        0.750000015   0.500000000   0.962085073
O        0.250000013   0.000000000   0.537914921
O        0.250000010   0.500000000   0.537914913
O        0.750000019  -0.000000000   0.537914921
O        0.750000022   0.500000000   0.537914913
O        0.000000000   0.250000018   0.037914907
O       -0.000000000   0.750000014   0.037914907
O        0.500000000   0.250000017   0.037914908
O        0.500000000   0.750000015   0.037914908
O        0.250000019   0.250000010   0.287914930
O        0.250000019   0.750000022   0.287914930
O        0.750000013   0.250000010   0.287914930
O        0.750000013   0.750000022   0.287914930
O        0.000000000   0.000000000   0.787914913
O       -0.000000000   0.500000000   0.787914916
O        0.500000000  -0.000000000   0.787914907
O        0.500000000   0.500000000   0.787914910

K_POINTS automatic
2 2 4 1 1 1



