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

[shouxincui shouxincui]

Dear Wien users and Prof. Singh,
There are more detailed description for calculating elastic constants in userguide and we should do step by step according to user's mannual.
Best regards,
Cui 

--- On Mon, 3/23/09, rajendra singh <rksingh_17 at rediffmail.com> wrote:


From: rajendra singh <rksingh_17 at rediffmail.com>
Subject: [Wien] [SPAM?] Re : a question about calculating elastic constants!
To: wien at zeus.theochem.tuwien.ac.at
Date: Monday, March 23, 2009, 3:16 PM



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 wrote


Dear 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









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