[Pw_forum] Spin polarization

[Éric Germaneau]

Dear all,

I work on Boron Nitride structures and got confused about the use spin 
polarization in that case.
Well, some people say that one have to but I have papers which described 
DFT calculations on BN without it.
So, I'm wondering how much spin polarization influence the cell 
relaxation and scf calculations, and whether it has some influence on 
phonon for instance.
Thank you,

       Éric.

-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. Éric Germaneau 
<http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986>

Graduate University of Chinese Academy of Sciences
College of Physical Sciences
Yuquan Road 19A
Beijing 100049
China

/Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html /

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110930/39934d79/attachment.html>