Questions related to ShakeNBreak

[kavanase]

This MatSci forum is for questions related to ShakeNBreak and defect structure-searching.

Before taking developer time in dealing with questions, we kindly ask that you first check the following curated resources for answers, as many questions have been answered before:

• ShakeNBreak documentation site – tip: use the search bar on the left.
• ShakeNBreak tutorials
• ShakeNBreak Python API docs
• Previous ShakeNBreak issues where the same question may have been asked – tip: use the search bar.
• All other ShakeNBreak docs pages; such as Tips and Installation pages.

[kavanase]

If your question is about general defect structure-searching methodology, please refer to the following papers, and other relevant literature:

• Defect Structure Searching Preview
• Defect Structure Searching Main Paper
• Free Energies of Defects
• Guidelines for Robust Defect Simulations

[kavanase]

FAQ: Why are only Rattled and Unperturbed generated for some charge states?

ShakeNBreak uses the change in valence electron count (i.e. ‘excess charge’) at the defect site to dictate the number of bonds to distort, which was found to be the best chemically-motivated strategy; see the npj theory paper. For fully-ionised charge states (e.g. v_Cu_-1) the excess charge is zero, and so no bonds are distorted and only rattling to break symmetry is trialled. These defect charge states are typically the most simple, and do not involve charge localisation.

Bug reports should go directly to the GitHub Issues page.