Hello everybody,
I am trying to restart a rt-tddft calculation, but the calculation starts from the scratch without any reason given why so in the stdio output. The start/restart input file is a copy of the example in the documentation. Please see attached input. I've checked that the checkpoint files and the db is accessible. What is going wrong?
Best,
Baris
RESTART test
TITLE "test"
memory heap 100 mb stack 4000 mb global 64000 mb
GEOMETRY "test" noautoz
...78 lines...
END
BASIS "very large" SPHERICAL
* library aug-cc-pvtz
END
BASIS "large" SPHERICAL
* library aug-cc-pvdz
END
BASIS "medium" SPHERICAL
* library 6-31+g*
END
BASIS "small" SPHERICAL
* library sto-3g
END
echo
###################Production run
set "ao basis" "large"
set geometry "large"
SCF
vectors output test-scf.movecs
semidirect memsize 200000000 filesize 0
END
DFT
iterations 100
XC b3lyp
vectors input test-scf.movecs
vectors output test-dft.movecs
END
task scf energy
task dft energy
unset rt_tddft:*
rt_tddft
tmax 1500.0
dt 0.1
propagator magnus
nrestarts 2000
tag "kick_x"
load vectors "test-dft.movecs"
field "kick"
type delta
polarization x
max 0.0001
end
excite "large" with "kick"
end
task dft rt_tddft
unset rt_tddft:*
rt_tddft
tmax 1500.0
dt 0.1
propagator magnus
nrestarts 2000
load vectors "test-dft.movecs"
tag "kick_y"
field "kick"
type delta
polarization y
max 0.0001
end
excite "large" with "kick"
end
task dft rt_tddft
unset rt_tddft:*
rt_tddft
tmax 1500.0
dt 0.1
propagator magnus
nrestarts 2000
load vectors "test-dft.movecs"
tag "kick_z"
field "kick"
type delta
polarization z
max 0.0001
end
excite "large" with "kick"
end
task dft rt_tddft
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