[Wien] regarding elastic constants -cubic

Murugan Sundareswari sundare65wien at gmail.com
Sat Jul 26 04:31:49 UTC 2014


Dear Professor Blaha,

Please Clarify the following Doubts

1. we are working with Rh3V

a(expt).= 7.17391 a.u.
a(cal.) = 7.1902 a.u. by Birch-Murunaghan EOS.
while proceeding with elast calculations for the above mentioned compd at
ambient condition,
we are getting the Bulk modulus value as B=259.922 GPa  at* pressure* is
  *- 0.497GPa*. We are bothered about the pressure value...what is your
suggestion/comment..whether we can proceed with the same B value for our
calculation...


Thanking You,

With Sincere Regards,
sundare
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140726/dcabc71e/attachment.htm>


More information about the Wien mailing list