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

[David Lonie]

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