 &control
    calculation = 'relax'
    restart_mode = 'from_scratch'
    prefix = 'anatase001-2x2-4'
    tstress = .false.
    tprnfor = .true.
    pseudo_dir = '/data/antwerpen/204/vsc20442/pseudo/pslibrary.1.0.0/wc/PSEUDOPOTENTIALS'
    outdir = '/data/antwerpen/204/vsc20442'
    wf_collect = .true.
    verbosity='high'
    nstep = 100
 /
&SYSTEM
  ibrav = 0
  A =    7.5703200
  nat = 48
  ntyp = 2
  ecutwfc = 60
  ecutrho = 600
  spline_ps = .true.
  occupations = 'smearing'
  smearing ='gaussian'
  degauss = 0.01
/
 &electrons
    electron_maxstep = 400
    diagonalization = 'david'
    conv_thr =  1.0d-8
    diago_thr_init = 1e-4
    mixing_mode = 'local-TF'
    mixing_beta = 0.10
/
&ions
ion_dynamics = 'bfgs'
ion_positions = 'default'
/
ATOMIC_SPECIES
   O   15.99900   O.wc-n-kjpaw_psl.1.0.0.UPF
  Ti   47.86700  Ti.wc-spn-kjpaw_psl.1.0.0.UPF

K_POINTS  automatic
3 3 1 1 1 0

ATOMIC_POSITIONS {crystal}
Ti  -0.000000000000000   0.000000000000000   0.100000000000000   0   0   0
Ti   0.500000000000000   0.500000000000000   0.100000000000000   0   0   0
Ti   0.500000000000000   0.000000000000000   0.100000000000000   0   0   0
Ti  -0.000000000000000   0.500000000000000   0.100000000000000   0   0   0
Ti   0.250000000000000   0.250000000000000   0.350000000000000
Ti   0.750000000000000   0.750000000000000   0.350000000000000
Ti   0.750000000000000   0.250000000000000   0.350000000000000
Ti   0.250000000000000   0.750000000000000   0.350000000000000
Ti  -0.000000000000000   0.250000000000000   0.225000000000000
Ti   0.500000000000000   0.750000000000000   0.225000000000000
Ti   0.500000000000000   0.250000000000000   0.225000000000000
Ti  -0.000000000000000   0.750000000000000   0.225000000000000
Ti   0.250000000000000   0.000000000000000   0.475011500000000
Ti   0.750000000000000   0.500000000000000   0.475011500000000
Ti   0.750000000000000   0.000000000000000   0.475011500000000
Ti   0.250000000000000   0.500000000000000   0.475011500000000
 O  -0.000000000000000   0.000000000000000   0.203676500000000
 O   0.500000000000000   0.500000000000000   0.203676500000000
 O   0.500000000000000   0.000000000000000   0.203676500000000
 O  -0.000000000000000   0.500000000000000   0.203676500000000
 O   0.250000000000000   0.250000000000000   0.453677000000000
 O   0.750000000000000   0.750000000000000   0.453677000000000
 O   0.750000000000000   0.250000000000000   0.453677000000000
 O   0.250000000000000   0.750000000000000   0.453677000000000
 O  -0.000000000000000   0.250000000000000   0.328677000000000
 O   0.500000000000000   0.750000000000000   0.328677000000000
 O   0.500000000000000   0.250000000000000   0.328677000000000
 O  -0.000000000000000   0.750000000000000   0.328677000000000
 O   0.250000000000000  -0.000000000000000   0.078677500000000   0   0   0
 O   0.750000000000000   0.500000000000000   0.078677500000000   0   0   0
 O   0.750000000000000  -0.000000000000000   0.078677500000000   0   0   0
 O   0.250000000000000   0.500000000000000   0.078677500000000   0   0   0
 O   0.250000000000000   0.000000000000000   0.371349500000000
 O   0.750000000000000   0.500000000000000   0.371349500000000
 O   0.750000000000000   0.000000000000000   0.371349500000000
 O   0.250000000000000   0.500000000000000   0.371349500000000
 O  -0.000000000000000   0.250000000000000   0.121349000000000   0   0   0
 O   0.500000000000000   0.750000000000000   0.121349000000000   0   0   0
 O   0.500000000000000   0.250000000000000   0.121349000000000   0   0   0
 O   0.000000000000000   0.750000000000000   0.121349000000000   0   0   0
 O   0.250000000000000   0.250000000000000   0.246349000000000
 O   0.750000000000000   0.750000000000000   0.246349000000000
 O   0.750000000000000   0.250000000000000   0.246349000000000
 O   0.250000000000000   0.750000000000000   0.246349000000000
 O   0.000000000000000   0.000000000000000   0.496349500000000
 O   0.510000000000000   0.509000000000000   0.496345000000000
 O   0.520000000000000   0.050000000000000   0.496849500000000
 O   0.000000000000000   0.500000000000000   0.496349500000000

CELL_PARAMETERS {alat}
  1.0000000   0.0000000   0.0000000
  0.0000000   1.0000000   0.0000000
  0.0000000   0.0000000   2.5213822
