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,
?ric.
--
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---
Dr. ?ric 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 /
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