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|
! 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
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 0.6441
scale
8.6806
sppath
'../../../species/'
atoms
2 : nspecies
'Ti.in' : spfname
2 : natoms; atposl below
0.0 0.0 0.0
0.5 0.5 0.5
'O.in'
4
0.3048 0.3048 0.0
0.6952 0.6952 0.0
0.1952 0.8048 0.5
0.8048 0.1952 0.5
ngridk
4 4 4
|
