[Pw_forum] Total & absolute magnetization in 2-atom unit cell and corresponding supercell

[Raji Abdulrafiu]

Dear Colleagues,

Kindly help me to clarify the following: I was dealing with a system which
in its ground pristine state should have a magnetic moment of zero. When  I
performed both scf and relax  calculations of a simple 2-atom unit cell of
the system, the total/absolute magnetic moments was indeed zero. However,
on performing supercell scf/relax calculations (consisting of 128 atoms)
for the same system, with the same pseudopotentials, while keeping all the
calculation parameters used for 2-atom unit cell constant for the supercell
(except for the k-points), the total (absolute) magnetization) are now
~10.49 (12.94) Bohr mag/cell. I had thought the magnetization should be
zero, as obtained for the 2-atom cell. Could you please help to clarify
this, perhaps, I am missing something?

Thank you very much for your kind attention.

AT Raji.

-- 

---------



*Abdulrafiu Tunde RAJISchool of Interdisciplinary Research and Graduate
Studies (SIRCGS), University of South Africa (UNISA),*

*Mucklenuek,*





*Pretoria 0003,South Africa.Tel: +27-12-429-4201------------*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170804/f2db69b8/attachment.html>