[Wien] [SPAM?] Re : a question about calculating elastic constants!

[rajendra singh]

Dear Wien User,      I have to calculate second and third order elastic constants of crystals. How to start with, please tell me in detail.Thanks,R.K.    On Sun, 22 Mar 2009 17:48:20 -0700 (PDT) A Mailing list for WIEN2k users wroteDear wien users,I am interested in calculating elastic constants. When done using wien2k, I have got the negative value of C11 and C44. For cubic crystals, the negative C11 and C44 indictates that this structure for crystal is not stable. I did not know how to solve them. In addition, there are no errors in the calculating. I have calculated the elastic constants for MgO, and everything is ok!Cui
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090323/21b4bc37/attachment.html