Hi,
I'm trying to simulate single uranium atom (spherically symmetric and spin-restricted). I failed to get a converged result, although I tried to tune convergence parameters. the part of the input is like follows:
geometry
U 0.0 0.0 0.0
symmetry oh
end
charge +2
basis spherical
U library SARC-ZORA
end
relativistic
ZORA
end
dft
RODFT
CGMIN
xc rpbe
iterations 300
convergence damp 40
convergence lshift 0.6
convergence rabuck 20
grid fine
smear 1d-6
mult 1
end
task dft
Can anyone give some suggestions to improve the convergence?
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