Hello,
After running a simple RT-TDDFT simulation I am not able to continue the dynamics using the restart command. The idea is to use the restart command to extend the simulation time. Here I present a minimal example of the problem.
This is my first input file:
title "Water TD-PBE0 absorption spectrum"
echo
start water
geometry "system" units angstroms nocenter noautoz noautosym
O 0.00000000 -0.00001441 -0.34824012
H -0.00000000 0.76001092 -0.93285191
H 0.00000000 -0.75999650 -0.93290797
end
set geometry "system"
basis
* library 6-31G
end
dft
xc pbe0
end
task dft energy
unset rt_tddft:*
rt_tddft
tmax 3.0
dt 0.2
tag "kick_x"
nchecks *
nrestarts *
print *
field "kick"
type delta
polarization x
max 0.0001
end
excite "system" with "kick"
end
task dft rt_tddft
After running this file the water.db and water.movecs and water.rt_restart are created in the working directory. Then I run the following input file:
title "Water TD-PBE0 absorption spectrum"
echo
restart water
rt_tddft
tmax 10.0
dt 0.2
tag "kick_x2"
nchecks *
nrestarts *
print *
end
task dft rt_tddft
However, inspecting the output (eg dipole moment) it seems that the dynamics do not continue but instead it starts again from the beginning (but without the kick).
I appreciate any help. Thank you.
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