Hello,
I have a challenging problem that gives oscillatory convergence with the usual DIIS approach, but behaves quite nicely with the cgmin option. However, I would like to be able to converge the total energy somewhat more tightly than the default (5E-4). I've tried using this input block:
dft
odft
mult 1
grid fine
vectors input complex.vec output complex-refined.vec
xc m06-hf
cgmin
convergence energy 1e-6
end
title "Energy Refinement"
task dft energy
but the convergence criteria remain unchanged. Is there a way to change this value from the input file?
Thank you!
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