
! Linear optical spectrum of titanium dioxide. The inverse lifetime is
! determined by swidth. Note that many more k-points are required for good
! convergence of the optical spectrum.

tasks
  0
  120
  121

swidth
  0.005

! use Broyden mixing for fast convergence
mixtype
  3

avec
  1.0000  0.0000  0.0000
  0.0000  1.0000  0.0000
  0.0000  0.0000  0.6441

scale
  8.6806

sppath
  '../../species/'

atoms
  2                                   : nspecies
  'Ti.in'                             : spfname
  2                                   : natoms
  0.00 0.00 0.00         0.0 0.0 0.0
  0.50 0.50 0.50         0.0 0.0 0.0
  'O.in'
  4
  0.3048 0.3048 0.0      0.0 0.0 0.0
  0.6952 0.6952 0.0      0.0 0.0 0.0
  0.1952 0.8048 0.5      0.0 0.0 0.0
  0.8048 0.1952 0.5      0.0 0.0 0.0

ngridk
  2  2  2

