[Wien] MgB2 in Wien2k

Atul Agnihotri wien_materials at rediffmail.com
Sat Nov 6 04:50:47 CET 2004


An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20041106/862589b8/attachment.html
-------------- next part --------------
  Dear All,
 I am new to Wien2K and I am trying with the system MgB2.Its space group is 191(P 6/mmm).I have used the position of Mg as (0,0,0) and of B as (0.5,0.5,0.5).
 Am I correct? 
Have anybody tried with this system?Then plese give the case.struct file to me.

Regards,
Atul


More information about the Wien mailing list