[Pw_forum] different born effective charges of symmetry related atom

[mayank gupta]

Hi Dear QE Users


I have a doubt  regarding the Born effective charges. I am doing
phonon calculation of ZrP2O7 (cubic structure).  The wyckoff site of
Zr , P and  two different kind of oxygen O1 and O2 are 4a, 8c, 24d and
4b respectively. The calculated  born effective charges are same for
all  Zr, P and O2, while in case of O1 atoms the effective charges are
different. So is it necessary to have same born effective charge for
symmetry linked atom( wyckoff relation).

Thanks
-- 



Mayank

P.hd. Student
BHABHA ATOMIC RESEARCH CENTER
MUMBAI, INDIA