Dear Stefaan Cottenier Sir, Thank you very much for your response. We got our answer.
with regards, On Wed, Jun 19, 2013 at 3:03 PM, Stefaan Cottenier < stefaan.cotten...@ugent.be> wrote: > > I have a query regarding volume optimization in wien2k. "Option 1" >> optimizes the volume by keeping a:b:c = constant. Now my question is: >> >> in which case this "Option 1" is applicable?...is it only applicable for >> cubic symmetry? >> > > You can use it for any crystal. Very often, the total energy will depends > much more on the volume than on the c/a- or b/a-ratio. > > The difference between cubic and other crystals is that for a cubic > crystal it is meaningless to vary anything else than the volume. > > Similarly, for a tetragonal crystal you can change the volume and c/a, but > not b/a. For an orthorombic crystal can change volume, c/a, b/a. Etc. > > Stefaan > > ______________________________**_________________ > Wien mailing list > w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/** > w...@zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA
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