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Backtrack line minimisation can fail #343

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davidbowler opened this issue Apr 5, 2024 · 0 comments
Open

Backtrack line minimisation can fail #343

davidbowler opened this issue Apr 5, 2024 · 0 comments
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@davidbowler
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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

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@davidbowler
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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
@davidbowler davidbowler added 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 labels Apr 5, 2024
@davidbowler davidbowler self-assigned this Apr 5, 2024
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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
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