Backtrack line minimisation can fail #343
Labels
area: main-source
Relating to the src/ directory (main Conquest source code)
improves: stability
Fix or enhance issues with stability or robustness
needs: confirmation
Bug or issue needing confirmation
priority: minor
time: days
type: question
Issue to be discussed by developers
The backtracking line minimiser applies an Armijo criterion to decide whether a change in energy is acceptable. Under some circumstances this can lead to a failure to perform a line minimisation as the largest drop in energy does not satisfy the criterion.
(Unfortunately the only example I have available is for a large, five hundred atom system; it is attached for reference - the failure is in cell optimisation.)
ArmijoFail.zip
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