[XtalOpt-devel] "XtalOpt::checkXtal: Composition incorrect." error

[David Lonie]

On Mon, Jul 23, 2012 at 10:31 PM, Wei Lai <laiwei at msu.edu> wrote:
> Hi Dave,
>
> I was expecting that the code thinks of the composition is Ax before and
> after optimization and that's why I was surprised to see the error of
> incorrect composition. But perhaps it's more subtle than this.

That's correct -- it re-reads the ABC composition back in, and then
tries to mutate the structure, but finds a different composition than
it expects.

Dave