Closed samwaseda closed 3 years ago
By the way with Ovito I get the same values.
@samwaseda I remember this issue came up before, but I cannot find the thread now. In any case, it is because of the number of neighbours selected for the calculation. Here it is N=12; so for bcc, it is atoms of the first shell, and some atoms from the second shell. The CSP calculated then depends on how these extra neighbours are chosen, and it is different for ovito and pyscal. None of these values are correct anyway. For bcc, N=8 or N=14 would be the correct choices, which would give a CSP of 0.
Ah brilliant! But why doesn't pyscal choose the number of neighbours automatically? (Especially given the fact that it does a great job when it comes to CNA?)
N is sort of an input parameter; and you can get different information based on the choice of N. So I left it as such :) The default is set to 12, similar to ovito.
But wouldn't it be more attractive for the user (and possibly demonstrate the full power of pyscal) if the default is N=None
and pyscal chooses the proper value when the number of neighbours is not specified?
That is great idea. Also could be done without much trouble. I will have it in one of the future releases!
The following lines
produce
array([0. , 6.177675])
. Why aren't they both 0?