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Default choice for Methfessel-Paxton smearing needs updating #396

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davidbowler opened this issue Jan 21, 2025 · 0 comments
Open

Default choice for Methfessel-Paxton smearing needs updating #396

davidbowler opened this issue Jan 21, 2025 · 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 priority: minor time: hours type: maintenance Refactoring, updating etc
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Release v1.5

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@davidbowler
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When using Methfessel-Paxton smearing (Diag.SmearingType 1) we start by filling up to a number of electrons less than the correct number, defined by the parameter Diag.NElecLess which defaults to 10. We need to check this value and adjust it if it is larger than the number of electrons in the system.
@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 priority: minor time: hours type: maintenance Refactoring, updating etc labels Jan 21, 2025
@davidbowler davidbowler added this to the Release v1.5 milestone Jan 21, 2025
@davidbowler davidbowler self-assigned this Jan 21, 2025
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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 priority: minor time: hours type: maintenance Refactoring, updating etc
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Release v1.5
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