You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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).
The text was updated successfully, but these errors were encountered:
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).
The text was updated successfully, but these errors were encountered: