Dear Prof. Blaha and Wien2k users, I'm doing optimization for a Hexagonal system with varying c/a and with constant volume (option 2 as per User Guide from the option x optimization) But I could not able find out the optimized c/a ratio. I have used the option to plot the graph E vs c/a in w2web page. But I did not get the value of c/a ratio. Can any one tell me which file I have to look for this?
-- -- *Regards* VIJAY KUMAR GUDELLI <vkgudelli at gmail.com> -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120214/8bfd038d/attachment.htm>