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KPFM is wrong because of sign issues #250

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mondracek opened this issue Jan 9, 2024 · 0 comments · Fixed by #251
Closed

KPFM is wrong because of sign issues #250

mondracek opened this issue Jan 9, 2024 · 0 comments · Fixed by #251
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@mondracek
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The sign change of the electrostatic potential and charge density, implemented in PR #124, was not followed in the KPFM part of the code. As a result, sign convention in the KPFM part was inconsistent (some potentials being expressed in V, inherited from the main part of the code, others remained in eV; likewise for densities that could be expressed as either charge or electron densities, making a sign difference). KPFM was giving nonsensical results because of this.

Details shall be obvious from the code changes in a Pull Request I am about to create to address this issue. This issue needs to be settled before it makes any sense to go on with #243 (or even #244, #245).

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