Using USPEX on Tetralith & Sigma

“USPEX (Universal Structure Predictor: Evolutionary Xtallography…and in Russian “uspekh” means “success” - owing to the high success rate and many useful results produced by this method) is a method developed by the Oganov laboratory since 2004. The problem of crystal structure prediction is very old and does, in fact, constitute the central problem of theoretical crystal chemistry. USPEX code solves this problem and allows to predict crystal structure with arbitrary P-T conditions by knowing only chemical composition of the material.”

First, you need to register and agree to license by the USPEX developers in order to obtain the software. It is not provided by NSC. Note that the license is based per user and not group. Therefore, you need to install in your own account.

For help with installation at NSC, you are welcome to contact support. Suggestions for better settings/practices are also welcome.

How to install

Recommendations for different versions, note that there might be better and more elegant ways to set things up.

USPEX 10.5
USPEX 10.4
USPEX 10.3