DFT quadratic convergence criteria

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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!

Forum Vet
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Posts 1354
gradient
Since the CG approach ignores the energy convergence criterion, the only solution is to use the convergence gradient option

dft
...
  convergence  gradient 1d-6
end

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Posts 19
Oh, that makes sense, I'll do that. Thanks!


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