[XtalOpt-devel] custom chemical elements

[charles quarra]

Hi,

I'm new to crystal structure optimization software, i'm investigating
XtalOpt and USPEX for investigating the problem of positronium crystal
structure. The hypothesis i want to explore or disprove is that
electron-positron atoms can coalesce into crystal bulk phases.

The documentation for input files for both XtalOpt and USPEX seems to rely
on the chemical element name for the involved species. So i'm wondering if
there is a way to provide custom element properties in some configuration
files or something. Would the software assumptions fail for this case?
otherwise, what would you need to do to add positrons and electrons as
separate elements for the optimization algorithm?

this task is inspired in this question:
http://physics.stackexchange.com/q/37516/955

thanks for any insights
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.openmolecules.net/pipermail/xtalopt-devel-openmolecules.net/attachments/20120916/c883d167/attachment-0001.htm>