Tips for black box scf convergence

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If you are interested in being able to override SCF failures and still produce forces use this combination:

task dft energy ignore
set dft:converged t
task dft gradient

The ignore keyword will tell the code not to abort if there is a failure in the SCF task. The set command will cause the code to think that the SCF is converged so that when the gradient task is executed, it doesn't try to restart the SCF procedure.


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