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

[Wei Lai]

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.

Wei


On Mon, Jul 23, 2012 at 7:27 AM, David Lonie <loniedavid at gmail.com> wrote:

> On Sun, Jul 22, 2012 at 5:00 PM, Wei Lai <laiwei at msu.edu> wrote:
> > I was using GULP together with XtalOpt on a compound AxByCz. I gave the
> > coordinates of B and C in the GULP input file and let XtalOpt to
> generate A
> > coordinates randomly. It seemed to work fine for initial structures of
> the
> > first generation. However, it gave the error of "XtalOpt::checkXtal:
> > Composition incorrect." at the end of the first generation and no second
> > generation structures could be created. I was wondering what caused this
> > error. Thanks.
>
> XtalOpt expects structures to have the same composition before and
> after optimization, and as far as it can tell, the structure is purely
> Ax. Fixed atomic positions are not supported by the code, nor is
> supplying additional atoms directly in the input file.
>
> Hope this helps,
> Dave
>
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