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

[Wei Lai]

Dear Users,

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.

Regards, Wei
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