asked by Tim Burrow (2025/11/06 10:50)
Hi all,
A colleague of mine has recently approached me regarding the new file inputs generated by Crispy and we came across a new parameter.
Within these new inputs there is a “ZeroShift” parameter that was not previously used.
It seems that the value for this parameter is dependent on not only the element but also its oxidation state.
Ultimately, could somebody please clarify the origin of the values as we could not figure it out.
Many thanks as always, Tim