> > As was mentioned before, the cell you have is Pmma. If you want a 2x2x2 > supercell, you need to change just one atom and/or break symmetry. > > N.B., Ca6+? Unreasonable, it may never converge. >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html