Can we calculate a possible pressure-induced transition from one structure to another structure from common tangent at optimized volume(Energy and volume) of two structures?
Yes.Google for "DFT pressure-induced phase transition", and you will find many examples.
Stefaan _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
