[Pw_forum] bulk modulus

[Halima Zaari]

Dear Quantum users
I tried to calculate the Bulk modulus B of BaF2 compound for 3 cubic
phases, orthorhombic and hexagonal, using ev.x command, the cubic structure
gives B = 50GPa the same for the hexagonal phase, while the orthorhombic
structure does not exist.
B is underestimated compared to other publications (60GPa). can you comment
 this result?
cordially

-- 
H.ZAARI

*PhD Student in laboratory of magnetism and physics of high energy (LMPHE)*
*Faculty of Sciences in Rabat - Morocco*
*Email: halimazaari at gmail.com <halimazaari at gmail.com>*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140923/02c819af/attachment.html>