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|
! Spin-unpolarised TDDFT+U time evolution test
tasks
0
450
460
500
test
.true.
dft+u
1 1
1 2 0.183 0.034911967
tshift
.false.
rgkmax
8.0
gmaxvr
14.0
epspot
1.e-7
epsengy
1.e-6
ngridk
4 4 4
nempty
8
tstime
40.0
dtimes
0.2
pulse
1
0.0 0.0 250.0 0.03 0.0 0.0 20.0 10.0
ntswrite
0
avec
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
scale
8.1787
sppath
'../../species/'
atoms
2 : nspecies
'Ti.in' : spfname
1 : natoms; atposl below
0.0 0.0 0.0
'C.in'
1
0.5 0.5 0.5
|
