&CONTROL
   prefix = 'anatase'
   outdir = './'
   calculation = 'scf'
   tprnfor = .true.
/
&SYSTEM
   ibrav = 6
   A = 3.78
   C = 9.51
   ntyp = 3
   nat = 12
   ecutwfc = 30.0
   ecutrho = 240.0
   tot_charge = -1.0
   occupations = 'smearing'
   smearing = 'gauss'
   degauss = 0.01
   nspin = 2
   starting_magnetization(2) = 0.1
/
&ELECTRONS
   mixing_beta = 0.3
   electron_maxstep = 200
/
ATOMIC_SPECIES
   Ti  47.867  Ti.pbe-sp-van_ak.UPF
   Ti1 47.867  Ti.pbe-sp-van_ak.UPF
   O   15.999  O.pbe-van_ak.UPF
ATOMIC_POSITIONS angstrom
   Ti   0.000000  0.000000  0.000000
   Ti1  1.890000  1.890000  4.755000
   Ti   0.000000  1.890000  2.377500
   Ti   1.890000  0.000000  7.132500
   O    0.000000  0.000000  1.978080
   O    1.890000  1.890000  6.733080
   O    0.000000  1.890000  4.355580
   O    1.890000  0.000000  9.110580
   O    1.890000  0.000000  5.154420
   O    0.000000  1.890000  0.399420
   O    1.890000  1.890000  2.776920
   O    0.000000  0.000000  7.531920
K_POINTS gamma
