Dear Wien2k users, Does anybody have experience in the optimization of monoclinic structures using Option [7]?
I would like to get the variation of energy as a function of volume Since we have to vary 4 parameters, how can we get such a variation. In other words, how can we find out the equilibrium energy lattice parameters. Thank you in advance Suddhasattwa -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100616/4f9eb8be/attachment.htm>
