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|
! Time-dependent density functional theory (TDDFT) optical spectrum of lithium
! fluoride.
tasks
0
120
121
125
320
500
test
.true.
spinorb
.true.
scissor
0.192
xctype
3
! bootstrap kernel
fxctype
210
lmaxi
2
swidth
0.01
gmaxrf
1.0
nempty
10
ngridk
8 8 8
wplot
50 100 0
0.0 1.5
avec
3.80402 3.80402 0.0
3.80402 0.0 3.80402
0.0 3.80402 3.80402
sppath
'../../species/'
atoms
2 : nspecies
'Li.in' : spfname
1 : natoms; atposl below
0.0 0.0 0.0
'F.in'
1
0.5 0.5 0.5
|
