[Pw_forum] one Question

Altaf Ur Rahman altafqau1 at gmail.com
Mon Apr 3 08:37:02 CEST 2017


Dear Experts
I have 64 atom super cell of an a and b atom. I doped 4*4*1  supercell with
N atom then *scf.out* shows that local magnetic moment of *N-atom as
MM=2.51* but when i calculated* pdos.out* it shows MM of *N atom as MM=2.79
*so my question as which one is reliable?

Thanks in advance

Altaf Ur Rahman
PhD Student
Department of Physics
Quaid-i-Azam University Islamabad Pakistan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170403/996c3dc4/attachment.html>


More information about the users mailing list